#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 6.68 -2.56 4.04 7.64 -1.26 -4.96 113.62 123.20 1lkj n SER 2 Ca 0.00 -3.31 -0.08 0.00 1.01 0.00 0.00 58.87 56.49 1lkj n SER 2 Cb 0.00 -1.18 0.06 0.00 -1.01 0.00 0.00 64.21 62.08 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 0.54 -0.21 -4.48 6.43 5.15 -1.26 -4.99 115.26 116.44 1lkj n ASN 3 Ca 0.48 -1.05 -0.33 0.00 -0.60 0.00 0.00 54.58 53.08 1lkj n ASN 3 Cb 0.51 -0.27 0.12 0.00 -0.53 0.00 0.00 39.78 39.60 1lkj n ASN 3 CO 0.00 0.00 0.00 0.18 1.40 0.00 0.00 177.26 178.84 1lkj n LEU 4 N 0.00 0.85 -4.95 1.20 4.77 -1.26 -4.99 117.00 112.62 1lkj n LEU 4 Ca 0.04 0.42 -0.23 0.00 -0.03 0.00 0.00 56.01 56.21 1lkj n LEU 4 Cb 0.16 -1.27 0.00 0.00 -2.33 0.00 0.00 43.42 39.98 1lkj n LEU 4 CO 0.11 -3.17 0.24 0.42 -1.33 0.00 0.00 177.39 173.66 1lkj s THR 5 N -2.29 4.42 0.17 -5.08 -4.23 -1.26 -4.84 115.64 102.53 1lkj s THR 5 Ca 0.61 -0.48 -0.16 0.00 -1.18 0.00 0.00 61.69 60.48 1lkj s THR 5 Cb -0.25 -3.63 0.11 0.00 1.34 0.00 0.00 72.50 70.07 1lkj s THR 5 CO 0.63 -0.43 1.67 -0.33 -0.54 0.00 0.00 174.62 175.62 1lkj h GLU 6 N 0.54 0.02 -0.77 3.99 5.08 -1.98 0.45 114.58 121.91 1lkj h GLU 6 Ca -0.47 -0.00 0.05 0.00 -1.00 0.00 0.00 59.36 57.94 1lkj h GLU 6 Cb 1.24 -0.00 -0.05 0.00 0.50 0.00 0.00 28.75 30.43 1lkj h GLU 6 CO 0.59 0.01 0.47 1.05 -1.00 0.00 0.00 179.01 180.13 1lkj h GLU 7 N 0.02 0.85 -0.19 2.33 4.11 -1.99 0.34 114.58 120.06 1lkj h GLU 7 Ca 0.21 -0.05 -0.08 0.00 0.07 0.00 0.00 59.36 59.51 1lkj h GLU 7 Cb 0.31 -0.19 -0.00 0.00 0.50 0.00 0.00 28.75 29.37 1lkj h GLU 7 CO -0.42 0.56 -0.20 1.96 0.07 0.00 0.00 179.01 180.99 1lkj h GLN 8 N 0.88 0.47 0.00 1.06 4.20 -1.52 -2.51 115.11 117.68 1lkj h GLN 8 Ca 0.33 -0.25 -0.05 0.00 0.06 0.00 0.00 58.65 58.74 1lkj h GLN 8 Cb 0.13 0.01 -0.01 0.00 0.30 0.00 0.00 27.48 27.91 1lkj h GLN 8 CO -0.16 0.82 -0.25 0.82 -0.67 0.00 0.00 178.83 179.40 1lkj h ILE 9 N 0.13 0.99 -0.26 2.54 2.04 0.25 -2.59 117.51 120.61 1lkj h ILE 9 Ca 0.03 -0.90 -0.18 0.00 1.00 0.00 0.00 64.86 64.82 1lkj h ILE 9 Cb 0.74 1.51 -0.00 0.00 -0.74 0.00 0.00 36.82 38.33 1lkj h ILE 9 CO 0.05 0.24 -0.55 0.00 0.00 0.00 0.00 178.15 177.89 1lkj h ALA 10 N 1.75 0.54 -0.11 1.87 0.00 -0.18 -2.12 119.26 121.02 1lkj h ALA 10 Ca -0.00 -0.51 -0.01 0.00 0.00 0.00 0.00 54.91 54.38 1lkj h ALA 10 Cb 0.49 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.20 1lkj h ALA 10 CO 0.03 0.68 0.02 1.49 0.00 0.00 0.00 179.25 181.48 1lkj h GLU 11 N 0.59 0.17 -0.70 0.00 4.81 -1.08 -2.29 114.58 116.09 1lkj h GLU 11 Ca 0.01 -0.04 -0.02 0.00 -0.13 0.00 0.00 59.36 59.17 1lkj h GLU 11 Cb 1.14 -0.02 -0.03 0.00 0.63 0.00 0.00 28.75 30.46 1lkj h GLU 11 CO 0.12 0.36 0.33 0.74 -0.73 0.00 0.00 179.01 179.83 1lkj h PHE 12 N -0.04 0.98 -0.85 0.92 0.04 -1.51 -2.41 116.94 114.06 1lkj h PHE 12 Ca 0.03 -0.04 -0.01 0.00 2.80 0.00 0.00 57.97 60.76 1lkj h PHE 12 Cb 0.27 -0.31 -0.04 0.00 2.20 0.00 0.00 35.95 38.07 1lkj h PHE 12 CO 0.01 0.71 0.50 -0.22 -0.60 0.00 0.00 178.31 178.72 1lkj h LYS 13 N 0.98 1.17 0.03 1.51 3.64 -1.18 0.37 116.57 123.09 1lkj h LYS 13 Ca 0.24 -0.11 -0.00 0.00 -1.27 0.00 0.00 60.65 59.51 1lkj h LYS 13 Cb 0.10 -0.24 0.00 0.00 -0.41 0.00 0.00 32.23 31.68 1lkj h LYS 13 CO -0.03 0.83 -0.01 0.93 -2.27 0.00 0.00 179.45 178.90 1lkj h GLU 14 N 1.18 -0.03 -0.25 1.90 4.39 -0.92 0.31 114.58 121.15 1lkj h GLU 14 Ca 0.30 0.00 -0.12 0.00 0.34 0.00 0.00 59.36 59.89 1lkj h GLU 14 Cb -0.03 0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 28.62 1lkj h GLU 14 CO -0.06 0.09 -0.35 0.00 -1.16 0.00 0.00 179.01 177.53 1lkj h ALA 15 N 0.83 0.93 -0.12 3.43 0.00 -1.26 -2.26 119.26 120.80 1lkj h ALA 15 Ca -0.00 -0.41 -0.04 0.00 0.00 0.00 0.00 54.91 54.45 1lkj h ALA 15 Cb 0.13 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 17.81 1lkj h ALA 15 CO 0.01 0.62 -0.10 0.35 0.00 0.00 0.00 179.25 180.13 1lkj h PHE 16 N 0.45 0.34 0.00 0.00 3.04 -0.04 -3.00 116.94 117.73 1lkj h PHE 16 Ca 0.05 -0.10 -0.03 0.00 3.98 0.00 0.00 57.97 61.88 1lkj h PHE 16 Cb 0.83 -0.07 -0.00 0.00 2.56 0.00 0.00 35.95 39.26 1lkj h PHE 16 CO 0.03 0.67 -0.12 0.00 -2.02 0.00 0.00 178.31 176.87 1lkj h ALA 17 N 0.61 1.69 -0.72 2.41 0.00 -0.36 -2.17 119.26 120.71 1lkj h ALA 17 Ca 0.02 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 1lkj h ALA 17 Cb 0.60 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.34 1lkj h ALA 17 CO 0.03 0.15 0.40 -0.07 0.00 0.00 0.00 179.25 179.76 1lkj h LEU 18 N 0.00 0.88 -3.65 0.00 3.38 -1.26 -2.20 115.31 112.46 1lkj h LEU 18 Ca -0.00 -0.07 -0.27 0.00 0.09 0.00 0.00 57.88 57.64 1lkj h LEU 18 Cb 0.23 -0.22 -0.16 0.00 0.09 0.00 0.00 40.66 40.60 1lkj h LEU 18 CO 0.02 0.71 0.25 0.49 0.09 0.00 0.00 178.44 180.00 1lkj n PHE 19 N -4.37 2.09 -2.98 1.13 3.72 -0.85 -4.65 117.46 111.55 1lkj n PHE 19 Ca 0.07 -1.45 -0.27 0.00 -0.05 0.00 0.00 57.45 55.75 1lkj n PHE 19 Cb 0.09 -0.67 -0.04 0.00 -0.94 0.00 0.00 39.48 37.93 1lkj n PHE 19 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 176.76 173.24 1lkj n ASP 20 N -0.73 4.48 -2.15 4.37 -0.08 -0.83 -4.65 116.55 116.96 1lkj n ASP 20 Ca 0.42 -3.67 -0.23 0.00 -1.51 0.00 0.00 54.79 49.81 1lkj n ASP 20 Cb 1.32 -0.58 0.17 0.00 2.34 0.00 0.00 41.12 44.36 1lkj n ASP 20 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 1lkj n LYS 21 N -0.14 2.18 -0.54 -0.67 4.76 -1.26 -4.32 118.16 118.16 1lkj n LYS 21 Ca 0.31 -2.82 0.09 0.00 -2.87 0.00 0.00 58.31 53.02 1lkj n LYS 21 Cb 0.39 -2.11 0.33 0.00 -1.84 0.00 0.00 35.03 31.80 1lkj n LYS 21 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 1lkj n ASP 22 N -1.04 4.45 -3.38 4.39 9.92 -1.26 -4.99 116.55 124.63 1lkj n ASP 22 Ca 0.56 -2.43 -0.11 0.00 -0.53 0.00 0.00 54.79 52.28 1lkj n ASP 22 Cb 1.60 -0.53 0.00 0.00 -0.64 0.00 0.00 41.12 41.55 1lkj n ASP 22 CO 0.00 0.00 0.00 0.59 0.13 0.00 0.00 177.20 177.92 1lkj n ASN 23 N 0.92 -6.50 0.00 -2.24 4.13 -1.26 -4.84 115.26 105.47 1lkj n ASN 23 Ca 0.24 -0.47 0.00 0.00 1.68 0.00 0.00 54.58 56.03 1lkj n ASN 23 Cb 0.83 -3.71 0.00 0.00 -1.54 0.00 0.00 39.78 35.35 1lkj n ASN 23 CO 0.00 0.00 0.00 -3.20 0.28 0.00 0.00 177.26 174.34 1lkj n ASN 24 N -2.15 -0.01 0.00 6.41 5.15 -1.26 -5.04 115.26 118.36 1lkj n ASN 24 Ca -0.14 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.84 1lkj n ASN 24 Cb 0.59 0.31 0.00 0.00 -0.53 0.00 0.00 39.78 40.15 1lkj n ASN 24 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1lkj n GLY 25 N -1.30 1.43 3.28 8.20 0.00 -1.26 -5.13 105.19 110.40 1lkj n GLY 25 Ca 0.00 0.00 -0.10 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 -2.00 -0.12 0.23 1.61 1.04 -1.26 -3.79 113.70 109.41 1lkj s SER 26 Ca 0.00 -0.40 0.09 0.00 0.48 0.00 0.00 55.95 56.13 1lkj s SER 26 Cb 0.00 0.42 -0.05 0.00 0.10 0.00 0.00 66.02 66.49 1lkj s SER 26 CO 0.00 -0.79 -0.17 0.27 0.98 0.00 0.00 173.24 173.54 1lkj s ILE 27 N -3.67 2.01 0.43 -1.02 -4.36 -0.71 -4.66 121.20 109.22 1lkj s ILE 27 Ca 0.03 -2.28 -0.03 0.00 -0.26 0.00 0.00 60.65 58.11 1lkj s ILE 27 Cb 0.02 -2.13 -0.03 0.00 1.25 0.00 0.00 42.46 41.57 1lkj s ILE 27 CO -0.11 -0.52 0.69 -0.44 0.24 0.00 0.00 174.94 174.81 1lkj s SER 28 N -3.37 6.25 0.37 4.36 0.01 -1.26 -1.76 113.70 118.30 1lkj s SER 28 Ca 0.25 0.71 0.05 0.00 1.31 0.00 0.00 55.95 58.27 1lkj s SER 28 Cb -0.02 -2.13 0.73 0.00 0.21 0.00 0.00 66.02 64.81 1lkj s SER 28 CO 0.10 -0.48 1.99 0.77 0.41 0.00 0.00 173.24 176.03 1lkj h SER 29 N 0.43 0.64 -0.11 2.44 4.64 -1.98 -0.54 113.55 119.07 1lkj h SER 29 Ca -0.48 -0.01 0.03 0.00 -0.47 0.00 0.00 61.79 60.87 1lkj h SER 29 Cb 1.21 -0.15 -0.00 0.00 -0.31 0.00 0.00 62.40 63.15 1lkj h SER 29 CO 0.61 0.44 0.12 -1.28 -0.87 0.00 0.00 176.83 175.86 1lkj h SER 30 N 0.75 0.00 0.00 4.97 0.87 -1.98 -0.96 113.55 117.20 1lkj h SER 30 Ca 0.26 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.82 1lkj h SER 30 Cb 0.09 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.05 1lkj h SER 30 CO -0.07 0.00 -1.52 -0.62 -0.53 0.00 0.00 176.83 174.08 1lkj n GLU 31 N -3.84 0.35 -0.14 2.24 1.02 -0.29 -4.42 120.64 115.56 1lkj n GLU 31 Ca -0.00 -0.10 -0.05 0.00 -0.02 0.00 0.00 57.16 56.98 1lkj n GLU 31 Cb 0.23 -1.51 0.03 0.00 -0.02 0.00 0.00 31.44 30.17 1lkj n GLU 31 CO 0.00 0.00 0.00 1.25 1.18 0.00 0.00 177.13 179.56 1lkj h LEU 32 N 0.00 0.29 -0.37 -4.62 5.85 -0.33 -0.10 115.31 116.03 1lkj h LEU 32 Ca 0.00 0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.75 1lkj h LEU 32 Cb 0.76 -0.02 -0.02 0.00 0.37 0.00 0.00 40.66 41.75 1lkj h LEU 32 CO 0.00 0.21 0.23 0.00 -0.34 0.00 0.00 178.44 178.54 1lkj h ALA 33 N 1.24 0.47 -0.68 1.25 0.00 -1.77 -2.34 119.26 117.42 1lkj h ALA 33 Ca 0.19 -0.04 -0.03 0.00 0.00 0.00 0.00 54.91 55.03 1lkj h ALA 33 Cb 0.12 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.73 1lkj h ALA 33 CO -0.15 -0.06 0.29 1.15 0.00 0.00 0.00 179.25 180.49 1lkj h THR 34 N 0.49 1.23 -0.87 0.00 2.02 -1.68 -2.09 112.91 112.02 1lkj h THR 34 Ca 0.13 -0.69 0.03 0.00 0.77 0.00 0.00 66.41 66.65 1lkj h THR 34 Cb -0.03 0.39 -0.05 0.00 -1.74 0.00 0.00 68.15 66.72 1lkj h THR 34 CO -0.03 0.28 0.56 0.58 0.37 0.00 0.00 175.52 177.29 1lkj h VAL 35 N 0.98 1.17 -0.17 3.16 2.07 -0.52 0.21 116.25 123.15 1lkj h VAL 35 Ca 0.23 -0.38 -0.11 0.00 0.82 0.00 0.00 66.70 67.26 1lkj h VAL 35 Cb 0.16 -0.04 -0.01 0.00 -1.52 0.00 0.00 31.29 29.87 1lkj h VAL 35 CO -0.02 0.20 -0.39 0.24 0.02 0.00 0.00 177.57 177.62 1lkj h MET 36 N 1.11 0.38 -0.10 1.57 2.86 -0.96 -1.68 114.93 118.11 1lkj h MET 36 Ca 0.34 -0.18 -0.20 0.00 -2.06 0.00 0.00 59.70 57.59 1lkj h MET 36 Cb -0.04 -0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.62 1lkj h MET 36 CO -0.10 0.71 -0.76 0.00 1.06 0.00 0.00 176.91 177.82 1lkj h ARG 37 N 0.32 0.56 -0.13 1.72 3.08 -0.64 -1.32 114.38 117.97 1lkj h ARG 37 Ca 0.03 -0.47 -0.14 0.00 0.07 0.00 0.00 59.98 59.47 1lkj h ARG 37 Cb 0.83 0.10 -0.01 0.00 0.08 0.00 0.00 29.97 30.97 1lkj h ARG 37 CO 0.07 1.09 -0.52 0.77 -1.07 0.00 0.00 179.97 180.31 1lkj h SER 38 N 0.38 0.40 -0.49 7.04 0.02 -0.47 -3.01 113.55 117.42 1lkj h SER 38 Ca -0.04 -0.20 -0.04 0.00 -0.84 0.00 0.00 61.79 60.67 1lkj h SER 38 Cb 1.36 -0.11 -0.03 0.00 0.14 0.00 0.00 62.40 63.76 1lkj h SER 38 CO 0.14 0.85 0.19 -0.07 -1.14 0.00 0.00 176.83 176.80 1lkj h LEU 39 N 0.28 0.73 0.00 5.07 3.38 -1.28 -3.46 115.31 120.05 1lkj h LEU 39 Ca 0.01 -0.10 0.00 0.00 0.09 0.00 0.00 57.88 57.88 1lkj h LEU 39 Cb 1.01 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 41.57 1lkj h LEU 39 CO 0.09 0.68 0.00 0.61 0.09 0.00 0.00 178.44 179.91 1lkj n GLY 40 N -1.00 0.42 2.56 0.83 0.00 -1.14 -5.12 105.19 101.74 1lkj n GLY 40 Ca 0.04 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.87 1lkj n GLY 40 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1lkj n LEU 41 N 0.00 0.00 -2.70 0.99 4.77 -0.51 -4.99 117.00 114.56 1lkj n LEU 41 Ca 0.00 -1.00 -0.06 0.00 -0.03 0.00 0.00 56.01 54.91 1lkj n LEU 41 Cb 0.00 -0.65 0.08 0.00 -2.33 0.00 0.00 43.42 40.51 1lkj n LEU 41 CO 0.00 -1.10 0.46 -1.20 -1.33 0.00 0.00 177.39 174.22 1lkj n SER 42 N -3.51 -1.95 -4.75 -1.43 7.64 -1.26 -4.21 113.62 104.14 1lkj n SER 42 Ca 0.11 -2.57 -0.41 0.00 1.01 0.00 0.00 58.87 57.01 1lkj n SER 42 Cb 0.38 1.33 -0.04 0.00 -1.01 0.00 0.00 64.21 64.88 1lkj n SER 42 CO 0.00 0.00 0.00 -2.16 -3.01 0.00 0.00 175.04 169.87 1lkj s PRO 43 N 0.31 4.57 1.32 1.43 0.04 -1.26 -5.02 135.00 136.39 1lkj s PRO 43 Ca 0.26 1.83 -0.19 0.00 0.04 0.00 0.00 61.00 62.94 1lkj s PRO 43 Cb 0.24 -3.22 0.33 0.00 0.04 0.00 0.00 34.50 31.90 1lkj s PRO 43 CO -0.15 0.08 0.97 -1.12 0.04 0.00 0.00 177.00 176.82 1lkj s SER 44 N -0.42 -0.22 0.54 6.66 0.01 -1.26 -4.64 113.70 114.38 1lkj s SER 44 Ca 0.48 1.09 0.23 0.00 1.31 0.00 0.00 55.95 59.06 1lkj s SER 44 Cb -0.32 -1.62 1.49 0.00 0.21 0.00 0.00 66.02 65.78 1lkj s SER 44 CO 0.39 -4.88 2.16 -0.08 0.41 0.00 0.00 173.24 171.25 1lkj h GLU 45 N -3.09 0.00 -0.22 12.44 4.81 -2.00 -2.13 114.58 124.40 1lkj h GLU 45 Ca -0.51 0.00 -0.16 0.00 -0.13 0.00 0.00 59.36 58.56 1lkj h GLU 45 Cb 1.34 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.72 1lkj h GLU 45 CO 0.38 0.04 -0.48 0.00 -0.73 0.00 0.00 179.01 178.22 1lkj h ALA 46 N 1.96 0.35 -0.42 2.92 0.00 -2.00 -2.54 119.26 119.53 1lkj h ALA 46 Ca -0.00 -0.49 -0.09 0.00 0.00 0.00 0.00 54.91 54.34 1lkj h ALA 46 Cb 0.09 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 1lkj h ALA 46 CO 0.01 0.52 -0.10 0.93 0.00 0.00 0.00 179.25 180.60 1lkj h GLU 47 N 0.43 0.74 -0.55 0.00 5.08 -1.71 -2.65 114.58 115.91 1lkj h GLU 47 Ca 0.00 -0.23 -0.10 0.00 -1.00 0.00 0.00 59.36 58.03 1lkj h GLU 47 Cb 1.09 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 30.25 1lkj h GLU 47 CO 0.11 0.81 -0.06 0.28 -1.00 0.00 0.00 179.01 179.15 1lkj h VAL 48 N 0.67 1.27 -0.71 3.13 2.07 -1.41 -2.72 116.25 118.55 1lkj h VAL 48 Ca 0.12 -1.21 -0.02 0.00 0.82 0.00 0.00 66.70 66.41 1lkj h VAL 48 Cb 0.55 0.93 -0.03 0.00 -1.52 0.00 0.00 31.29 31.22 1lkj h VAL 48 CO 0.03 0.43 0.38 -1.13 0.02 0.00 0.00 177.57 177.30 1lkj h ASN 49 N 0.89 0.90 -0.21 0.57 -0.73 -1.24 -0.52 115.58 115.24 1lkj h ASN 49 Ca 0.15 -0.11 0.00 0.00 1.87 0.00 0.00 56.30 58.21 1lkj h ASN 49 Cb 0.62 -0.23 -0.01 0.00 0.27 0.00 0.00 38.32 38.97 1lkj h ASN 49 CO 0.04 0.75 0.14 0.44 -0.37 0.00 0.00 177.43 178.43 1lkj h ASP 50 N 0.98 0.24 -0.24 1.15 3.32 -1.32 0.31 116.42 120.86 1lkj h ASP 50 Ca 0.25 -0.01 -0.02 0.00 0.02 0.00 0.00 57.03 57.28 1lkj h ASP 50 Cb 0.06 -0.06 -0.01 0.00 0.22 0.00 0.00 39.33 39.54 1lkj h ASP 50 CO -0.04 0.17 0.09 -0.07 -1.72 0.00 0.00 179.24 177.67 1lkj h LEU 51 N 0.28 0.33 -1.56 1.55 3.38 -1.23 -2.39 115.31 115.68 1lkj h LEU 51 Ca 0.08 -0.18 -0.05 0.00 0.09 0.00 0.00 57.88 57.83 1lkj h LEU 51 Cb -0.03 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.63 1lkj h LEU 51 CO -0.02 0.42 -0.22 0.24 0.09 0.00 0.00 178.44 178.96 1lkj h MET 52 N 0.23 0.00 -0.57 1.13 2.86 -0.87 -2.49 114.93 115.22 1lkj h MET 52 Ca 0.08 -0.00 -0.05 0.00 -2.06 0.00 0.00 59.70 57.67 1lkj h MET 52 Cb 0.19 -0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.83 1lkj h MET 52 CO -0.01 0.22 0.18 -0.91 1.06 0.00 0.00 176.91 177.45 1lkj h ASN 53 N 0.00 0.84 -0.52 1.22 -0.26 0.12 0.66 115.58 117.64 1lkj h ASN 53 Ca -0.00 -0.21 -0.10 0.00 -0.56 0.00 0.00 56.30 55.42 1lkj h ASN 53 Cb 0.38 -0.22 -0.02 0.00 -1.06 0.00 0.00 38.32 37.41 1lkj h ASN 53 CO 0.03 0.83 -0.08 -0.08 -1.06 0.00 0.00 177.43 177.06 1lkj h GLU 54 N 0.81 0.97 0.23 0.81 4.81 -1.07 -3.31 114.58 117.82 1lkj h GLU 54 Ca 0.18 -0.35 -0.01 0.00 -0.13 0.00 0.00 59.36 59.05 1lkj h GLU 54 Cb 0.29 -0.07 0.00 0.00 0.63 0.00 0.00 28.75 29.61 1lkj h GLU 54 CO -0.01 1.02 -0.11 0.82 -0.73 0.00 0.00 179.01 180.01 1lkj h ILE 55 N 0.84 0.08 -1.40 2.32 2.04 -1.24 -3.40 117.51 116.75 1lkj h ILE 55 Ca 0.14 -0.82 -0.40 0.00 1.00 0.00 0.00 64.86 64.77 1lkj h ILE 55 Cb 0.64 0.14 -0.04 0.00 -0.74 0.00 0.00 36.82 36.82 1lkj h ILE 55 CO 0.04 0.02 1.07 -0.62 0.00 0.00 0.00 178.15 178.67 1lkj s ASP 56 N -5.23 5.20 -0.15 1.72 2.15 0.23 -4.68 116.67 115.91 1lkj s ASP 56 Ca -0.05 -0.12 -0.11 0.00 0.43 0.00 0.00 52.55 52.70 1lkj s ASP 56 Cb 0.00 -2.54 -0.05 0.00 -0.30 0.00 0.00 42.92 40.03 1lkj s ASP 56 CO 0.17 -2.55 -0.13 0.52 -0.17 0.00 0.00 175.17 173.00 1lkj n VAL 57 N 7.52 1.43 -1.99 1.11 0.31 -1.26 -4.54 118.33 120.92 1lkj n VAL 57 Ca 0.30 0.18 -0.31 0.00 -0.01 0.00 0.00 64.34 64.50 1lkj n VAL 57 Cb 0.50 -2.35 0.03 0.00 -0.91 0.00 0.00 33.84 31.11 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 -4.59 6.08 -2.07 4.52 2.03 -1.26 -4.85 116.55 116.40 1lkj n ASP 58 Ca -0.11 -3.77 -0.20 0.00 0.52 0.00 0.00 54.79 51.24 1lkj n ASP 58 Cb 0.32 -0.69 -0.03 0.00 -0.72 0.00 0.00 41.12 40.01 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 -0.64 0.11 3.15 0.27 0.00 -1.26 -4.93 105.19 101.89 1lkj n GLY 59 Ca 0.49 -0.06 0.05 0.00 0.00 0.00 0.00 46.02 46.50 1lkj n GLY 59 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1lkj s ASN 60 N -2.27 -0.80 -0.30 1.61 3.84 -1.26 -5.13 114.94 110.63 1lkj s ASN 60 Ca 0.00 0.49 -0.05 0.00 0.21 0.00 0.00 52.86 53.51 1lkj s ASN 60 Cb 0.00 1.66 0.19 0.00 -0.55 0.00 0.00 41.25 42.55 1lkj s ASN 60 CO 0.00 -0.15 0.84 -2.28 -2.79 0.00 0.00 177.10 172.72 1lkj s HIS 61 N 2.92 -1.08 0.28 0.43 2.46 -1.26 -4.58 115.29 114.45 1lkj s HIS 61 Ca 0.07 0.82 -0.28 0.00 0.47 0.00 0.00 55.06 56.14 1lkj s HIS 61 Cb -0.12 0.26 -0.09 0.00 -0.13 0.00 0.00 32.58 32.49 1lkj s HIS 61 CO -0.15 -0.62 0.94 -0.65 -2.47 0.00 0.00 174.74 171.80 1lkj s GLN 62 N 2.90 4.73 -0.28 2.88 -1.52 -1.26 -4.55 119.66 122.56 1lkj s GLN 62 Ca 0.15 1.41 -0.13 0.00 -1.95 0.00 0.00 55.36 54.85 1lkj s GLN 62 Cb -0.08 -3.05 -0.04 0.00 -0.22 0.00 0.00 33.01 29.62 1lkj s GLN 62 CO -0.21 0.40 0.26 0.42 -0.25 0.00 0.00 175.29 175.91 1lkj s ILE 63 N -1.39 5.26 0.45 1.08 1.01 -0.72 -4.96 121.20 121.93 1lkj s ILE 63 Ca 0.45 0.31 -0.04 0.00 0.00 0.00 0.00 60.65 61.37 1lkj s ILE 63 Cb -0.22 -3.60 -0.03 0.00 0.01 0.00 0.00 42.46 38.61 1lkj s ILE 63 CO 0.28 0.21 0.74 -1.61 0.00 0.00 0.00 174.94 174.55 1lkj s GLU 64 N 1.88 3.51 0.59 2.79 8.01 -1.26 -1.73 118.70 132.49 1lkj s GLU 64 Ca 0.10 0.07 0.29 0.00 0.01 0.00 0.00 54.97 55.44 1lkj s GLU 64 Cb -0.16 -2.44 1.66 0.00 -4.31 0.00 0.00 34.13 28.89 1lkj s GLU 64 CO 0.11 -0.14 2.08 0.35 0.01 0.00 0.00 175.26 177.67 1lkj h PHE 65 N 0.33 0.00 0.04 1.61 3.57 -1.98 -0.67 116.94 119.85 1lkj h PHE 65 Ca -0.47 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.02 1lkj h PHE 65 Cb 1.21 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.95 1lkj h PHE 65 CO 0.56 0.00 -0.02 0.66 -2.23 0.00 0.00 178.31 177.28 1lkj h SER 66 N 0.00 -0.05 -0.10 0.41 4.64 -1.92 -2.39 113.55 114.14 1lkj h SER 66 Ca 0.09 -0.53 -0.10 0.00 -0.47 0.00 0.00 61.79 60.78 1lkj h SER 66 Cb 0.55 0.01 -0.01 0.00 -0.31 0.00 0.00 62.40 62.64 1lkj h SER 66 CO -0.00 0.53 -0.25 -0.33 -0.87 0.00 0.00 176.83 175.90 1lkj h GLU 67 N -0.65 0.55 -0.23 4.77 5.08 -1.77 -2.65 114.58 119.67 1lkj h GLU 67 Ca -0.01 -0.21 -0.01 0.00 -1.00 0.00 0.00 59.36 58.13 1lkj h GLU 67 Cb 0.58 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.79 1lkj h GLU 67 CO 0.01 0.75 0.09 0.35 -1.00 0.00 0.00 179.01 179.21 1lkj h PHE 68 N 0.48 0.36 -0.91 4.33 3.57 -1.19 0.40 116.94 123.98 1lkj h PHE 68 Ca 0.07 -0.03 -0.01 0.00 3.53 0.00 0.00 57.97 61.53 1lkj h PHE 68 Cb 0.70 -0.11 -0.04 0.00 2.79 0.00 0.00 35.95 39.29 1lkj h PHE 68 CO 0.03 0.39 0.52 -0.07 -2.23 0.00 0.00 178.31 176.95 1lkj h LEU 69 N 0.22 1.11 -0.18 0.59 3.38 -1.34 0.38 115.31 119.46 1lkj h LEU 69 Ca 0.08 -0.08 -0.05 0.00 0.09 0.00 0.00 57.88 57.91 1lkj h LEU 69 Cb 0.19 -0.28 -0.00 0.00 0.09 0.00 0.00 40.66 40.65 1lkj h LEU 69 CO -0.01 0.87 -0.10 0.00 0.09 0.00 0.00 178.44 179.30 1lkj h ALA 70 N 1.31 0.26 -0.49 1.53 0.00 -1.21 -1.95 119.26 118.71 1lkj h ALA 70 Ca 0.32 -0.29 -0.05 0.00 0.00 0.00 0.00 54.91 54.90 1lkj h ALA 70 Cb -0.01 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 1lkj h ALA 70 CO -0.06 0.09 0.12 -0.07 0.00 0.00 0.00 179.25 179.33 1lkj h LEU 71 N 0.08 0.69 -0.48 0.00 3.38 -0.65 -2.40 115.31 115.93 1lkj h LEU 71 Ca 0.04 -0.11 -0.12 0.00 0.09 0.00 0.00 57.88 57.78 1lkj h LEU 71 Cb 0.59 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 41.14 1lkj h LEU 71 CO 0.03 0.68 -0.15 0.24 0.09 0.00 0.00 178.44 179.33 1lkj h MET 72 N 0.72 0.95 -0.78 1.13 2.86 -0.82 -2.73 114.93 116.25 1lkj h MET 72 Ca 0.16 -0.38 -0.04 0.00 -2.06 0.00 0.00 59.70 57.38 1lkj h MET 72 Cb 0.27 -0.04 -0.03 0.00 0.06 0.00 0.00 31.60 31.85 1lkj h MET 72 CO -0.00 1.04 0.32 1.03 1.06 0.00 0.00 176.91 180.36 1lkj h SER 73 N 0.80 1.07 -0.48 1.22 0.87 -1.01 0.58 113.55 116.60 1lkj h SER 73 Ca 0.12 -0.16 -0.05 0.00 -1.23 0.00 0.00 61.79 60.46 1lkj h SER 73 Cb 0.72 -0.28 -0.02 0.00 -0.44 0.00 0.00 62.40 62.37 1lkj h SER 73 CO 0.05 0.95 0.12 0.03 -0.53 0.00 0.00 176.83 177.45 1lkj h ARG 74 N 1.14 0.83 0.14 2.24 3.08 -1.31 -1.37 114.38 119.13 1lkj h ARG 74 Ca 0.26 -0.17 -0.31 0.00 0.07 0.00 0.00 59.98 59.83 1lkj h ARG 74 Cb 0.21 -0.12 -0.00 0.00 0.08 0.00 0.00 29.97 30.13 1lkj h ARG 74 CO -0.02 0.75 -1.55 1.96 -1.07 0.00 0.00 179.97 180.04 1lkj h GLN 75 N 0.80 0.30 0.00 0.04 1.08 -1.14 -3.30 115.11 112.88 1lkj h GLN 75 Ca 0.17 -0.51 -0.04 0.00 -1.45 0.00 0.00 58.65 56.83 1lkj h GLN 75 Cb 0.30 0.19 -0.01 0.00 -0.05 0.00 0.00 27.48 27.91 1lkj h GLN 75 CO -0.00 1.18 -0.19 -0.07 -0.95 0.00 0.00 178.83 178.79 1lkj h LEU 76 N 0.08 0.00 -7.93 1.46 3.38 0.30 -3.36 115.31 109.24 1lkj h LEU 76 Ca -0.26 0.00 -0.37 0.00 0.09 0.00 0.00 57.88 57.35 1lkj h LEU 76 Cb 2.04 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 42.75 1lkj h LEU 76 CO 0.18 0.19 1.20 1.17 0.09 0.00 0.00 178.44 181.27 1lkj n LYS 77 N -3.87 1.73 -3.83 1.13 3.00 -0.53 -4.81 118.16 110.98 1lkj n LYS 77 Ca -0.02 -2.52 -0.08 0.00 -0.00 0.00 0.00 58.31 55.68 1lkj n LYS 77 Cb 0.29 -3.70 0.01 0.00 0.00 0.00 0.00 35.03 31.63 1lkj n LYS 77 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 1lkj s SER 78 N 6.24 -0.04 0.50 3.14 0.15 -1.26 -5.02 113.70 117.41 1lkj s SER 78 Ca 0.67 -1.01 0.07 0.00 0.70 0.00 0.00 55.95 56.38 1lkj s SER 78 Cb 0.00 0.81 0.03 0.00 -1.71 0.00 0.00 66.02 65.16 1lkj s SER 78 CO 0.13 -1.59 0.51 0.21 1.20 0.00 0.00 173.24 173.70 1lkj s ASN 79 N -3.03 4.96 -0.41 5.45 2.47 -1.26 -5.06 114.94 118.06 1lkj s ASN 79 Ca 0.15 -0.93 -0.28 0.00 0.42 0.00 0.00 52.86 52.23 1lkj s ASN 79 Cb -0.05 0.00 0.02 0.00 -1.45 0.00 0.00 41.25 39.77 1lkj s ASN 79 CO 0.10 -1.00 1.03 -0.62 -3.72 0.00 0.00 177.10 172.89 1lkj s ASP 80 N -4.34 6.70 -0.02 -4.21 -1.08 -1.26 -4.90 116.67 107.55 1lkj s ASP 80 Ca 0.47 0.58 -0.20 0.00 -0.52 0.00 0.00 52.55 52.89 1lkj s ASP 80 Cb -0.04 -2.51 -0.33 0.00 -1.46 0.00 0.00 42.92 38.58 1lkj s ASP 80 CO 0.29 -1.02 0.93 0.28 0.52 0.00 0.00 175.17 176.17 1lkj h SER 81 N 8.72 0.61 0.61 -0.34 0.02 -1.98 -2.79 113.55 118.39 1lkj h SER 81 Ca -0.23 -0.94 -0.03 0.00 -0.84 0.00 0.00 61.79 59.75 1lkj h SER 81 Cb 1.07 -0.20 0.01 0.00 0.14 0.00 0.00 62.40 63.42 1lkj h SER 81 CO 1.05 1.51 -0.29 -0.08 -1.14 0.00 0.00 176.83 177.88 1lkj h GLU 82 N -0.18 -0.79 -0.04 3.45 4.81 -1.96 -2.09 114.58 117.77 1lkj h GLU 82 Ca -0.19 0.05 0.01 0.00 -0.13 0.00 0.00 59.36 59.11 1lkj h GLU 82 Cb 1.84 0.18 -0.00 0.00 0.63 0.00 0.00 28.75 31.40 1lkj h GLU 82 CO 0.20 -0.48 0.03 1.96 -0.73 0.00 0.00 179.01 179.99 1lkj h GLN 83 N -0.96 0.00 -0.38 1.92 4.20 -1.99 -1.80 115.11 116.10 1lkj h GLN 83 Ca -0.08 0.00 -0.13 0.00 0.06 0.00 0.00 58.65 58.50 1lkj h GLN 83 Cb 0.67 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.44 1lkj h GLN 83 CO 0.14 0.00 -0.27 0.93 -0.67 0.00 0.00 178.83 178.96 1lkj h GLU 84 N 0.00 0.86 -0.44 1.46 4.39 -1.19 -2.28 114.58 117.39 1lkj h GLU 84 Ca 0.02 -0.41 -0.08 0.00 0.34 0.00 0.00 59.36 59.23 1lkj h GLU 84 Cb 0.09 -0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 28.72 1lkj h GLU 84 CO -0.00 1.05 -0.03 -0.07 -1.16 0.00 0.00 179.01 178.81 1lkj h LEU 85 N 0.66 0.78 -1.20 1.33 3.38 -0.65 -2.06 115.31 117.55 1lkj h LEU 85 Ca 0.08 -0.32 -0.03 0.00 0.09 0.00 0.00 57.88 57.69 1lkj h LEU 85 Cb 0.84 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 41.36 1lkj h LEU 85 CO 0.07 0.92 0.17 -0.07 0.09 0.00 0.00 178.44 179.62 1lkj h LEU 86 N 0.63 0.67 -0.17 1.67 3.38 -1.44 -1.36 115.31 118.69 1lkj h LEU 86 Ca 0.12 -0.09 -0.06 0.00 0.09 0.00 0.00 57.88 57.94 1lkj h LEU 86 Cb 0.53 -0.17 -0.00 0.00 0.09 0.00 0.00 40.66 41.11 1lkj h LEU 86 CO 0.03 0.62 -0.11 -0.33 0.09 0.00 0.00 178.44 178.74 1lkj h GLU 87 N 0.72 0.38 -0.62 1.13 4.39 -1.18 -1.93 114.58 117.46 1lkj h GLU 87 Ca 0.17 -0.18 -0.01 0.00 0.34 0.00 0.00 59.36 59.68 1lkj h GLU 87 Cb 0.19 -0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 28.81 1lkj h GLU 87 CO -0.01 0.71 0.34 0.00 -1.16 0.00 0.00 179.01 178.89 1lkj h ALA 88 N 0.66 0.80 -0.18 3.43 0.00 -1.13 -2.12 119.26 120.72 1lkj h ALA 88 Ca 0.03 -0.11 -0.05 0.00 0.00 0.00 0.00 54.91 54.78 1lkj h ALA 88 Cb 0.62 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 1lkj h ALA 88 CO 0.03 0.32 -0.13 0.74 0.00 0.00 0.00 179.25 180.22 1lkj h PHE 89 N 0.85 0.31 -0.65 0.00 0.04 -1.22 -2.53 116.94 113.72 1lkj h PHE 89 Ca 0.22 -0.04 -0.09 0.00 2.80 0.00 0.00 57.97 60.87 1lkj h PHE 89 Cb 0.05 -0.09 -0.02 0.00 2.20 0.00 0.00 35.95 38.09 1lkj h PHE 89 CO -0.01 0.42 0.07 0.87 -0.60 0.00 0.00 178.31 179.06 1lkj h LYS 90 N 0.28 1.10 -0.34 1.51 1.79 -0.69 -1.47 116.57 118.75 1lkj h LYS 90 Ca 0.06 -0.31 -0.11 0.00 -2.18 0.00 0.00 60.65 58.10 1lkj h LYS 90 Cb 0.40 -0.12 -0.01 0.00 -1.58 0.00 0.00 32.23 30.91 1lkj h LYS 90 CO 0.02 1.03 -0.25 0.28 -1.08 0.00 0.00 179.45 179.45 1lkj h VAL 91 N 1.02 1.27 -0.06 0.50 2.07 -1.08 -2.87 116.25 117.09 1lkj h VAL 91 Ca 0.19 -1.35 -0.13 0.00 0.82 0.00 0.00 66.70 66.24 1lkj h VAL 91 Cb 0.48 1.29 -0.01 0.00 -1.52 0.00 0.00 31.29 31.53 1lkj h VAL 91 CO 0.02 0.44 -0.54 -0.26 0.02 0.00 0.00 177.57 177.25 1lkj h PHE 92 N 0.59 0.23 -3.59 1.57 -1.00 -1.22 -3.43 116.94 110.09 1lkj h PHE 92 Ca 0.08 -0.08 -0.52 0.00 2.81 0.00 0.00 57.97 60.26 1lkj h PHE 92 Cb 0.74 -0.04 -0.03 0.00 3.61 0.00 0.00 35.95 40.23 1lkj h PHE 92 CO 0.03 0.69 0.27 0.34 -1.61 0.00 0.00 178.31 178.03 1lkj s ASP 93 N -6.88 7.47 -0.00 2.17 2.15 -0.58 -4.97 116.67 116.02 1lkj s ASP 93 Ca -0.04 1.74 -0.21 0.00 0.43 0.00 0.00 52.55 54.48 1lkj s ASP 93 Cb 0.13 -2.55 -0.22 0.00 -0.30 0.00 0.00 42.92 39.98 1lkj s ASP 93 CO 0.78 0.09 1.12 0.11 -0.17 0.00 0.00 175.17 177.10 1lkj h LYS 94 N 4.83 0.35 0.00 4.34 1.79 -1.84 -3.46 116.57 122.57 1lkj h LYS 94 Ca -0.45 -0.33 -0.29 0.00 -2.18 0.00 0.00 60.65 57.40 1lkj h LYS 94 Cb 1.21 0.08 0.09 0.00 -1.58 0.00 0.00 32.23 32.03 1lkj h LYS 94 CO 0.69 1.00 0.18 0.09 -1.08 0.00 0.00 179.45 180.33 1lkj n ASN 95 N -4.34 0.47 -1.55 0.86 5.03 -1.26 -5.00 115.26 109.46 1lkj n ASN 95 Ca -0.09 -1.52 -0.14 0.00 0.87 0.00 0.00 54.58 53.70 1lkj n ASN 95 Cb 0.58 -0.54 0.15 0.00 -1.02 0.00 0.00 39.78 38.94 1lkj n ASN 95 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1lkj n GLY 96 N -0.33 5.34 0.09 7.41 0.00 -1.26 -4.55 105.19 111.89 1lkj n GLY 96 Ca 0.11 -1.67 -0.10 0.00 0.00 0.00 0.00 46.02 44.36 1lkj n GLY 96 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1lkj n ASP 97 N -1.02 0.95 0.00 1.61 2.03 -1.26 -5.05 116.55 113.81 1lkj n ASP 97 Ca 0.41 -0.02 0.00 0.00 0.52 0.00 0.00 54.79 55.70 1lkj n ASP 97 Cb 1.00 0.70 0.00 0.00 -0.72 0.00 0.00 41.12 42.10 1lkj n ASP 97 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1lkj n GLY 98 N 2.01 0.82 2.74 0.27 0.00 -1.26 -4.96 105.19 104.81 1lkj n GLY 98 Ca -0.31 -0.76 -0.19 0.00 0.00 0.00 0.00 46.02 44.77 1lkj n GLY 98 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1lkj s LEU 99 N 0.00 -0.07 0.14 0.99 1.43 -1.26 -3.55 118.68 116.36 1lkj s LEU 99 Ca 0.00 -0.23 0.04 0.00 -1.03 0.00 0.00 54.13 52.91 1lkj s LEU 99 Cb 0.00 0.33 -0.04 0.00 0.03 0.00 0.00 46.19 46.51 1lkj s LEU 99 CO 0.00 -0.33 -0.09 0.27 0.23 0.00 0.00 176.35 176.43 1lkj s ILE 100 N 2.31 1.08 0.63 -0.59 -4.36 -0.97 -4.77 121.20 114.53 1lkj s ILE 100 Ca 0.06 -2.04 -0.11 0.00 -0.26 0.00 0.00 60.65 58.30 1lkj s ILE 100 Cb -0.16 -1.82 -0.04 0.00 1.25 0.00 0.00 42.46 41.69 1lkj s ILE 100 CO -0.12 -0.77 1.03 -0.55 0.24 0.00 0.00 174.94 174.78 1lkj s SER 101 N -3.15 6.17 0.55 4.36 0.15 -1.26 -1.08 113.70 119.44 1lkj s SER 101 Ca 0.16 1.42 0.25 0.00 0.70 0.00 0.00 55.95 58.48 1lkj s SER 101 Cb 0.03 -2.46 1.46 0.00 -1.71 0.00 0.00 66.02 63.35 1lkj s SER 101 CO -0.00 -0.91 2.05 0.00 1.20 0.00 0.00 173.24 175.58 1lkj h ALA 102 N -0.35 2.17 0.54 5.45 0.00 -1.95 -1.69 119.26 123.43 1lkj h ALA 102 Ca -0.44 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.43 1lkj h ALA 102 Cb 1.19 0.02 0.01 0.00 0.00 0.00 0.00 17.79 19.01 1lkj h ALA 102 CO 0.62 -0.42 -0.26 0.00 0.00 0.00 0.00 179.25 179.19 1lkj h ALA 103 N 1.78 -0.72 -0.23 0.00 0.00 -1.96 -1.04 119.26 117.09 1lkj h ALA 103 Ca 0.15 -0.19 -0.02 0.00 0.00 0.00 0.00 54.91 54.85 1lkj h ALA 103 Cb 0.66 0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.72 1lkj h ALA 103 CO -0.00 -0.79 0.07 0.93 0.00 0.00 0.00 179.25 179.45 1lkj h GLU 104 N -0.95 0.32 -0.41 0.00 5.08 -1.82 -1.93 114.58 114.87 1lkj h GLU 104 Ca -0.07 -0.04 -0.11 0.00 -1.00 0.00 0.00 59.36 58.14 1lkj h GLU 104 Cb 0.63 -0.06 -0.02 0.00 0.50 0.00 0.00 28.75 29.80 1lkj h GLU 104 CO 0.12 0.29 -0.18 1.25 -1.00 0.00 0.00 179.01 179.50 1lkj h LEU 105 N 0.32 0.79 -0.57 1.33 5.85 -1.17 -2.30 115.31 119.56 1lkj h LEU 105 Ca 0.08 -0.27 -0.16 0.00 0.84 0.00 0.00 57.88 58.38 1lkj h LEU 105 Cb 0.11 -0.22 -0.01 0.00 0.37 0.00 0.00 40.66 40.92 1lkj h LEU 105 CO -0.01 0.96 -0.62 0.50 -0.34 0.00 0.00 178.44 178.94 1lkj h LYS 106 N 0.70 0.33 0.00 1.25 3.64 -0.46 -2.46 116.57 119.57 1lkj h LYS 106 Ca 0.10 -0.23 -0.11 0.00 -1.27 0.00 0.00 60.65 59.14 1lkj h LYS 106 Cb 0.68 0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 32.52 1lkj h LYS 106 CO 0.05 0.85 -0.51 1.25 -2.27 0.00 0.00 179.45 178.82 1lkj h HIS 107 N 0.24 0.00 0.06 1.91 2.76 -1.19 -2.33 115.15 116.61 1lkj h HIS 107 Ca -0.01 0.00 -0.24 0.00 -2.20 0.00 0.00 60.37 57.92 1lkj h HIS 107 Cb 1.15 0.00 -0.01 0.00 1.55 0.00 0.00 27.41 30.10 1lkj h HIS 107 CO 0.03 0.51 -1.09 0.28 -1.30 0.00 0.00 177.93 176.36 1lkj h VAL 108 N 0.00 1.56 0.00 5.26 2.07 -1.29 -2.72 116.25 121.13 1lkj h VAL 108 Ca -0.01 -3.08 -0.12 0.00 0.82 0.00 0.00 66.70 64.31 1lkj h VAL 108 Cb 0.91 2.82 -0.02 0.00 -1.52 0.00 0.00 31.29 33.48 1lkj h VAL 108 CO 0.07 0.89 -0.59 -0.07 0.02 0.00 0.00 177.57 177.89 1lkj h LEU 109 N 0.06 0.00 0.21 2.57 4.07 -1.32 -2.90 115.31 118.01 1lkj h LEU 109 Ca -0.08 0.00 -0.28 0.00 0.08 0.00 0.00 57.88 57.60 1lkj h LEU 109 Cb 1.81 0.00 0.03 0.00 1.08 0.00 0.00 40.66 43.59 1lkj h LEU 109 CO 0.17 0.59 -1.23 0.74 -1.08 0.00 0.00 178.44 177.63 1lkj h THR 110 N 0.00 1.37 -0.65 0.22 2.02 -1.46 -3.18 112.91 111.24 1lkj h THR 110 Ca -0.01 -2.64 -0.02 0.00 0.77 0.00 0.00 66.41 64.51 1lkj h THR 110 Cb 1.19 3.11 -0.03 0.00 -1.74 0.00 0.00 68.15 70.68 1lkj h THR 110 CO 0.08 0.78 0.32 -1.28 0.37 0.00 0.00 175.52 175.79 1lkj h SER 111 N -0.05 0.84 0.17 4.18 0.87 -1.53 -1.94 113.55 116.10 1lkj h SER 111 Ca -0.22 -0.12 -0.02 0.00 -1.23 0.00 0.00 61.79 60.20 1lkj h SER 111 Cb 1.97 -0.21 -0.00 0.00 -0.44 0.00 0.00 62.40 63.72 1lkj h SER 111 CO 0.23 0.72 -0.10 0.40 -0.53 0.00 0.00 176.83 177.55 1lkj h ILE 112 N 0.89 0.81 -0.77 2.23 2.04 -1.62 -3.46 117.51 117.64 1lkj h ILE 112 Ca 0.22 -0.38 -0.06 0.00 1.00 0.00 0.00 64.86 65.64 1lkj h ILE 112 Cb 0.10 1.22 0.00 0.00 -0.74 0.00 0.00 36.82 37.41 1lkj h ILE 112 CO -0.03 0.10 -0.08 0.61 0.00 0.00 0.00 178.15 178.75 1lkj n GLY 113 N -1.05 0.38 3.67 5.37 0.00 -0.73 -5.01 105.19 107.83 1lkj n GLY 113 Ca -0.02 -0.71 -0.31 0.00 0.00 0.00 0.00 46.02 44.98 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 -4.43 1.03 -1.44 1.61 2.02 -1.22 -4.87 118.70 111.41 1lkj s GLU 114 Ca 0.02 1.38 -0.07 0.00 0.02 0.00 0.00 54.97 56.32 1lkj s GLU 114 Cb -0.01 -1.74 0.04 0.00 0.10 0.00 0.00 34.13 32.52 1lkj s GLU 114 CO 0.03 -2.57 2.58 1.63 0.02 0.00 0.00 175.26 176.95 1lkj n LYS 115 N -4.18 4.19 -4.05 1.61 4.01 -1.26 -4.88 118.16 113.61 1lkj n LYS 115 Ca 0.10 -2.98 -0.16 0.00 -0.51 0.00 0.00 58.31 54.76 1lkj n LYS 115 Cb 0.53 -2.72 -0.15 0.00 -0.51 0.00 0.00 35.03 32.17 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 -1.10 1.61 0.71 -0.35 1.43 -1.26 -5.13 118.68 114.58 1lkj s LEU 116 Ca 0.59 -0.07 0.01 0.00 -1.03 0.00 0.00 54.13 53.64 1lkj s LEU 116 Cb 0.18 -0.25 0.13 0.00 0.03 0.00 0.00 46.19 46.28 1lkj s LEU 116 CO -0.08 -0.02 0.97 0.42 0.23 0.00 0.00 176.35 177.88 1lkj s THR 117 N 0.45 2.08 0.40 5.49 -4.23 -1.26 -4.90 115.64 113.66 1lkj s THR 117 Ca -0.05 -0.68 0.08 0.00 -1.18 0.00 0.00 61.69 59.87 1lkj s THR 117 Cb -0.08 -2.41 0.21 0.00 1.34 0.00 0.00 72.50 71.57 1lkj s THR 117 CO -0.01 0.00 1.99 0.44 -0.54 0.00 0.00 174.62 176.50 1lkj h ASP 118 N -0.44 0.36 -0.52 3.99 5.19 -2.01 -2.31 116.42 120.69 1lkj h ASP 118 Ca -0.34 -0.04 -0.05 0.00 -0.62 0.00 0.00 57.03 55.98 1lkj h ASP 118 Cb 1.27 -0.09 -0.02 0.00 0.18 0.00 0.00 39.33 40.66 1lkj h ASP 118 CO 0.39 0.37 0.13 0.00 -3.12 0.00 0.00 179.24 177.01 1lkj h ALA 119 N 1.68 0.68 -0.11 3.45 0.00 -1.99 -0.96 119.26 122.01 1lkj h ALA 119 Ca 0.10 -0.21 -0.02 0.00 0.00 0.00 0.00 54.91 54.78 1lkj h ALA 119 Cb 0.15 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.74 1lkj h ALA 119 CO -0.00 0.37 0.01 0.93 0.00 0.00 0.00 179.25 180.55 1lkj h GLU 120 N 0.72 0.20 0.00 0.00 4.39 -1.82 -2.20 114.58 115.86 1lkj h GLU 120 Ca 0.16 -0.06 -0.02 0.00 0.34 0.00 0.00 59.36 59.78 1lkj h GLU 120 Cb 0.32 -0.02 -0.00 0.00 -0.10 0.00 0.00 28.75 28.95 1lkj h GLU 120 CO 0.00 0.43 -0.08 0.28 -1.16 0.00 0.00 179.01 178.48 1lkj h VAL 121 N -0.06 1.03 -0.04 3.13 2.07 -1.36 -1.10 116.25 119.92 1lkj h VAL 121 Ca 0.03 -0.29 -0.02 0.00 0.82 0.00 0.00 66.70 67.25 1lkj h VAL 121 Cb 0.34 1.16 -0.00 0.00 -1.52 0.00 0.00 31.29 31.26 1lkj h VAL 121 CO 0.00 0.08 -0.04 0.44 0.02 0.00 0.00 177.57 178.07 1lkj h ASP 122 N 0.00 0.11 0.31 0.57 5.19 -0.87 -1.46 116.42 120.27 1lkj h ASP 122 Ca -0.00 -0.49 -0.07 0.00 -0.62 0.00 0.00 57.03 55.85 1lkj h ASP 122 Cb 0.15 -0.03 -0.01 0.00 0.18 0.00 0.00 39.33 39.62 1lkj h ASP 122 CO 0.01 0.58 -0.32 -0.78 -3.12 0.00 0.00 179.24 175.60 1lkj h ASP 123 N -0.36 0.01 0.54 6.45 3.58 -1.08 -2.55 116.42 123.02 1lkj h ASP 123 Ca 0.01 -0.00 -0.17 0.00 0.42 0.00 0.00 57.03 57.28 1lkj h ASP 123 Cb 0.55 -0.00 -0.01 0.00 1.72 0.00 0.00 39.33 41.58 1lkj h ASP 123 CO 0.01 0.34 -0.76 -0.03 -2.88 0.00 0.00 179.24 175.92 1lkj h MET 124 N 0.01 0.17 -0.35 0.28 4.05 -1.14 -3.13 114.93 114.82 1lkj h MET 124 Ca -0.00 -0.15 -0.15 0.00 -0.28 0.00 0.00 59.70 59.12 1lkj h MET 124 Cb 0.58 0.04 -0.01 0.00 -0.80 0.00 0.00 31.60 31.41 1lkj h MET 124 CO 0.04 0.85 -0.36 -0.07 0.23 0.00 0.00 176.91 177.60 1lkj h LEU 125 N 0.11 0.92 -1.71 3.39 3.38 -0.87 -1.82 115.31 118.71 1lkj h LEU 125 Ca -0.02 -0.47 -0.02 0.00 0.09 0.00 0.00 57.88 57.45 1lkj h LEU 125 Cb 1.33 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 41.82 1lkj h LEU 125 CO 0.11 1.21 -0.03 -0.09 0.09 0.00 0.00 178.44 179.73 1lkj h ARG 126 N 0.65 0.14 0.17 1.13 2.43 -1.49 0.86 114.38 118.27 1lkj h ARG 126 Ca 0.05 -0.02 -0.22 0.00 -0.81 0.00 0.00 59.98 58.99 1lkj h ARG 126 Cb 0.95 -0.03 0.03 0.00 -0.42 0.00 0.00 29.97 30.50 1lkj h ARG 126 CO 0.09 0.19 -0.95 0.93 -1.51 0.00 0.00 179.97 178.72 1lkj h GLU 127 N 0.14 0.35 0.00 0.20 5.08 -1.47 -3.39 114.58 115.49 1lkj h GLU 127 Ca 0.03 -0.60 -0.02 0.00 -1.00 0.00 0.00 59.36 57.78 1lkj h GLU 127 Cb 0.16 0.22 -0.00 0.00 0.50 0.00 0.00 28.75 29.63 1lkj h GLU 127 CO 0.01 1.29 -0.15 0.28 -1.00 0.00 0.00 179.01 179.43 1lkj h VAL 128 N -0.27 0.62 -1.88 3.13 2.07 -1.09 -3.43 116.25 115.40 1lkj h VAL 128 Ca -0.17 -1.50 -0.58 0.00 0.82 0.00 0.00 66.70 65.27 1lkj h VAL 128 Cb 1.75 1.21 -0.00 0.00 -1.52 0.00 0.00 31.29 32.73 1lkj h VAL 128 CO 0.18 0.21 1.51 -0.24 0.02 0.00 0.00 177.57 179.25 1lkj n SER 129 N -4.68 3.08 -0.09 0.57 2.88 0.30 -4.78 113.62 110.89 1lkj n SER 129 Ca -0.06 0.12 -0.13 0.00 -1.33 0.00 0.00 58.87 57.47 1lkj n SER 129 Cb 0.23 -1.54 -0.09 0.00 -0.75 0.00 0.00 64.21 62.06 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 12.16 2.52 -0.03 -3.46 2.03 -1.26 -4.45 116.55 124.05 1lkj n ASP 130 Ca 0.32 -0.10 0.13 0.00 0.52 0.00 0.00 54.79 55.66 1lkj n ASP 130 Cb 0.45 -0.26 0.50 0.00 -0.72 0.00 0.00 41.12 41.09 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 2.59 -1.26 3.69 0.27 0.00 -1.26 -4.90 105.19 104.32 1lkj n GLY 131 Ca -0.33 -0.23 0.00 0.00 0.00 0.00 0.00 46.02 45.47 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 -1.35 0.00 0.00 1.61 2.88 -1.26 -4.79 113.62 110.70 1lkj n SER 132 Ca 0.09 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.63 1lkj n SER 132 Cb 0.32 -1.02 0.00 0.00 -0.75 0.00 0.00 64.21 62.76 1lkj n SER 132 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1lkj n GLY 133 N -2.00 -0.42 3.64 0.46 0.00 -1.26 -4.99 105.19 100.63 1lkj n GLY 133 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.28 2.56 0.16 1.61 2.02 -1.26 -4.43 118.70 119.07 1lkj s GLU 134 Ca 0.00 -0.76 0.08 0.00 0.02 0.00 0.00 54.97 54.31 1lkj s GLU 134 Cb 0.00 -2.53 -0.04 0.00 0.10 0.00 0.00 34.13 31.65 1lkj s GLU 134 CO 0.00 0.58 -0.08 0.42 0.02 0.00 0.00 175.26 176.19 1lkj s ILE 135 N -1.14 3.30 -0.30 -1.63 1.01 -0.24 -4.69 121.20 117.50 1lkj s ILE 135 Ca 0.21 -1.53 -0.17 0.00 0.00 0.00 0.00 60.65 59.16 1lkj s ILE 135 Cb -0.11 -2.62 -0.02 0.00 0.01 0.00 0.00 42.46 39.72 1lkj s ILE 135 CO 0.12 -0.05 0.49 0.21 0.00 0.00 0.00 174.94 175.71 1lkj s ASN 136 N -2.68 6.34 0.66 3.58 2.47 -1.26 -2.28 114.94 121.77 1lkj s ASN 136 Ca 0.24 0.22 0.44 0.00 0.42 0.00 0.00 52.86 54.18 1lkj s ASN 136 Cb -0.09 -2.26 2.38 0.00 -1.45 0.00 0.00 41.25 39.83 1lkj s ASN 136 CO 0.15 -0.36 2.36 0.16 -3.72 0.00 0.00 177.10 175.70 1lkj h ILE 137 N 5.50 0.02 0.17 -5.21 3.07 -1.93 -2.74 117.51 116.39 1lkj h ILE 137 Ca -0.29 -0.02 0.00 0.00 1.55 0.00 0.00 64.86 66.10 1lkj h ILE 137 Cb 1.14 1.02 -0.01 0.00 -0.27 0.00 0.00 36.82 38.70 1lkj h ILE 137 CO 0.73 0.00 -0.16 -0.61 -1.05 0.00 0.00 178.15 177.06 1lkj h GLN 138 N 0.00 -0.34 -0.43 0.16 5.75 -1.91 0.80 115.11 119.14 1lkj h GLN 138 Ca -0.00 0.02 -0.14 0.00 -0.15 0.00 0.00 58.65 58.38 1lkj h GLN 138 Cb 0.02 0.08 -0.01 0.00 1.07 0.00 0.00 27.48 28.64 1lkj h GLN 138 CO 0.00 -0.22 -0.27 1.96 -2.65 0.00 0.00 178.83 177.64 1lkj h GLN 139 N -0.35 0.94 -0.26 1.69 1.08 -1.92 -2.37 115.11 113.93 1lkj h GLN 139 Ca -0.00 -0.44 -0.04 0.00 -1.45 0.00 0.00 58.65 56.71 1lkj h GLN 139 Cb 0.32 -0.01 -0.01 0.00 -0.05 0.00 0.00 27.48 27.73 1lkj h GLN 139 CO -0.03 1.10 -0.02 0.35 -0.95 0.00 0.00 178.83 179.28 1lkj h PHE 140 N 0.77 0.51 -0.23 2.96 3.57 -1.41 -1.86 116.94 121.25 1lkj h PHE 140 Ca 0.09 -0.09 -0.01 0.00 3.53 0.00 0.00 57.97 61.48 1lkj h PHE 140 Cb 0.86 -0.13 -0.01 0.00 2.79 0.00 0.00 35.95 39.45 1lkj h PHE 140 CO 0.06 0.64 0.08 0.00 -2.23 0.00 0.00 178.31 176.86 1lkj h ALA 141 N 0.80 1.72 -0.02 2.41 0.00 0.64 -1.90 119.26 122.91 1lkj h ALA 141 Ca 0.07 -0.07 -0.18 0.00 0.00 0.00 0.00 54.91 54.72 1lkj h ALA 141 Cb 0.45 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1lkj h ALA 141 CO 0.02 0.22 -0.79 0.00 0.00 0.00 0.00 179.25 178.70 1lkj h ALA 142 N 1.78 0.61 -0.10 0.00 0.00 -1.18 -2.76 119.26 117.61 1lkj h ALA 142 Ca 0.08 -0.66 -0.10 0.00 0.00 0.00 0.00 54.91 54.22 1lkj h ALA 142 Cb 0.08 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 1lkj h ALA 142 CO -0.01 0.84 -0.40 -0.07 0.00 0.00 0.00 179.25 179.62 1lkj h LEU 143 N 0.15 0.24 -0.18 0.00 3.38 -0.56 0.76 115.31 119.10 1lkj h LEU 143 Ca -0.03 -0.10 -0.16 0.00 0.09 0.00 0.00 57.88 57.68 1lkj h LEU 143 Cb 1.38 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 42.04 1lkj h LEU 143 CO 0.12 0.62 -0.75 -0.07 0.09 0.00 0.00 178.44 178.45 1lkj h LEU 144 N 0.19 0.00 0.00 1.67 3.38 -1.40 -3.42 115.31 115.73 1lkj h LEU 144 Ca 0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.99 1lkj h LEU 144 Cb 0.79 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.54 1lkj h LEU 144 CO 0.06 0.75 0.00 -0.24 0.09 0.00 0.00 178.44 179.10 1lkj n SER 145 N -3.38 0.39 0.00 -0.43 2.88 -1.05 -5.09 113.62 106.94 1lkj n SER 145 Ca 0.00 0.05 0.07 0.00 -1.33 0.00 0.00 58.87 57.67 1lkj n SER 145 Cb 0.80 -0.12 0.42 0.00 -0.75 0.00 0.00 64.21 64.57 1lkj n SER 145 CO 0.00 0.00 0.00 1.17 -1.23 0.00 0.00 175.04 174.98