#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1lkj n SER 2 N 0.00 0.88 -1.39 6.43 7.64 -1.26 -5.11 113.62 120.82 1lkj n SER 2 Ca 0.00 -0.51 0.17 0.00 1.01 0.00 0.00 58.87 59.53 1lkj n SER 2 Cb 0.00 0.00 -0.07 0.00 -1.01 0.00 0.00 64.21 63.13 1lkj n SER 2 CO 0.00 0.00 0.00 -3.20 -3.01 0.00 0.00 175.04 168.83 1lkj n ASN 3 N -1.09 -7.72 -4.66 6.43 2.85 -1.26 -4.57 115.26 105.24 1lkj n ASN 3 Ca 0.00 1.11 -0.43 0.00 -0.11 0.00 0.00 54.58 55.16 1lkj n ASN 3 Cb 0.00 -4.58 -0.03 0.00 1.24 0.00 0.00 39.78 36.41 1lkj n ASN 3 CO 0.00 0.00 0.00 -0.76 -2.11 0.00 0.00 177.26 174.39 1lkj s LEU 4 N -6.97 4.24 1.19 1.20 1.43 -1.26 -4.99 118.68 113.51 1lkj s LEU 4 Ca 0.00 2.01 -0.17 0.00 -1.03 0.00 0.00 54.13 54.94 1lkj s LEU 4 Cb 0.00 -3.53 0.28 0.00 0.03 0.00 0.00 46.19 42.97 1lkj s LEU 4 CO 0.00 -0.91 1.05 0.42 0.23 0.00 0.00 176.35 177.14 1lkj s THR 5 N 4.00 1.72 0.32 5.49 -4.23 -1.26 -4.64 115.64 117.03 1lkj s THR 5 Ca 0.68 0.00 0.01 0.00 -1.18 0.00 0.00 61.69 61.19 1lkj s THR 5 Cb -0.29 -2.31 0.20 0.00 1.34 0.00 0.00 72.50 71.44 1lkj s THR 5 CO 0.25 0.00 1.91 -0.33 -0.54 0.00 0.00 174.62 175.91 1lkj h GLU 6 N -2.60 0.81 -0.35 3.99 5.08 -1.98 -1.28 114.58 118.23 1lkj h GLU 6 Ca -0.51 -0.11 -0.14 0.00 -1.00 0.00 0.00 59.36 57.59 1lkj h GLU 6 Cb 1.32 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 30.42 1lkj h GLU 6 CO 0.43 0.64 -0.35 0.93 -1.00 0.00 0.00 179.01 179.67 1lkj h GLU 7 N 0.80 0.81 -0.31 2.33 5.08 -1.99 -1.30 114.58 120.00 1lkj h GLU 7 Ca 0.20 -0.40 -0.08 0.00 -1.00 0.00 0.00 59.36 58.08 1lkj h GLU 7 Cb 0.12 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.36 1lkj h GLU 7 CO -0.02 1.03 -0.12 1.96 -1.00 0.00 0.00 179.01 180.86 1lkj h GLN 8 N 0.67 0.64 -0.61 2.33 1.08 -1.77 -0.99 115.11 116.46 1lkj h GLN 8 Ca 0.07 -0.26 -0.10 0.00 -1.45 0.00 0.00 58.65 56.90 1lkj h GLN 8 Cb 0.90 -0.03 -0.02 0.00 -0.05 0.00 0.00 27.48 28.28 1lkj h GLN 8 CO 0.08 0.84 -0.01 0.82 -0.95 0.00 0.00 178.83 179.62 1lkj h ILE 9 N 0.40 1.27 -0.32 2.54 2.04 -1.20 -2.76 117.51 119.47 1lkj h ILE 9 Ca 0.07 -1.16 -0.11 0.00 1.00 0.00 0.00 64.86 64.66 1lkj h ILE 9 Cb 0.63 0.80 -0.01 0.00 -0.74 0.00 0.00 36.82 37.50 1lkj h ILE 9 CO 0.04 0.42 -0.25 0.00 0.00 0.00 0.00 178.15 178.36 1lkj h ALA 10 N 1.00 0.96 0.29 1.87 0.00 -1.15 -2.32 119.26 119.91 1lkj h ALA 10 Ca 0.17 -0.37 -0.01 0.00 0.00 0.00 0.00 54.91 54.71 1lkj h ALA 10 Cb 0.57 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 18.22 1lkj h ALA 10 CO 0.03 0.60 -0.18 1.49 0.00 0.00 0.00 179.25 181.20 1lkj h GLU 11 N 0.56 -0.44 -0.05 0.00 4.57 -0.93 -1.61 114.58 116.68 1lkj h GLU 11 Ca 0.08 0.03 -0.00 0.00 -1.18 0.00 0.00 59.36 58.29 1lkj h GLU 11 Cb 0.72 0.10 -0.00 0.00 -0.16 0.00 0.00 28.75 29.41 1lkj h GLU 11 CO 0.06 -0.29 0.02 0.74 -1.18 0.00 0.00 179.01 178.36 1lkj h PHE 12 N -0.46 0.07 -0.62 0.92 0.04 -1.45 -1.84 116.94 113.61 1lkj h PHE 12 Ca -0.03 0.00 -0.01 0.00 2.80 0.00 0.00 57.97 60.73 1lkj h PHE 12 Cb 0.38 -0.02 -0.03 0.00 2.20 0.00 0.00 35.95 38.48 1lkj h PHE 12 CO -0.09 0.06 0.35 -0.22 -0.60 0.00 0.00 178.31 177.81 1lkj h LYS 13 N 0.07 0.85 -0.39 1.51 1.63 -0.73 0.53 116.57 120.04 1lkj h LYS 13 Ca 0.02 -0.09 -0.06 0.00 -0.85 0.00 0.00 60.65 59.67 1lkj h LYS 13 Cb 0.02 -0.17 -0.01 0.00 -0.60 0.00 0.00 32.23 31.46 1lkj h LYS 13 CO -0.00 0.63 0.00 0.93 -3.45 0.00 0.00 179.45 177.56 1lkj h GLU 14 N 0.84 0.69 0.00 1.90 5.08 -0.69 0.12 114.58 122.51 1lkj h GLU 14 Ca 0.22 -0.22 -0.13 0.00 -1.00 0.00 0.00 59.36 58.23 1lkj h GLU 14 Cb 0.02 -0.06 -0.02 0.00 0.50 0.00 0.00 28.75 29.18 1lkj h GLU 14 CO -0.04 0.78 -0.60 0.00 -1.00 0.00 0.00 179.01 178.16 1lkj h ALA 15 N 0.88 0.83 0.16 3.43 0.00 -1.23 -2.19 119.26 121.14 1lkj h ALA 15 Ca 0.11 -0.54 -0.29 0.00 0.00 0.00 0.00 54.91 54.19 1lkj h ALA 15 Cb 0.47 -0.10 0.01 0.00 0.00 0.00 0.00 17.79 18.18 1lkj h ALA 15 CO 0.02 0.75 -1.31 0.35 0.00 0.00 0.00 179.25 179.05 1lkj h PHE 16 N 0.00 0.62 0.00 0.00 3.04 0.24 -3.27 116.94 117.58 1lkj h PHE 16 Ca -0.01 -0.45 -0.10 0.00 3.98 0.00 0.00 57.97 61.40 1lkj h PHE 16 Cb 1.19 -0.02 -0.01 0.00 2.56 0.00 0.00 35.95 39.67 1lkj h PHE 16 CO 0.00 1.36 -0.46 0.00 -2.02 0.00 0.00 178.31 177.19 1lkj h ALA 17 N 0.47 0.79 0.00 2.41 0.00 -0.77 -3.13 119.26 119.03 1lkj h ALA 17 Ca -0.17 -0.42 -0.07 0.00 0.00 0.00 0.00 54.91 54.25 1lkj h ALA 17 Cb 2.03 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 19.73 1lkj h ALA 17 CO 0.22 0.57 -0.34 -0.07 0.00 0.00 0.00 179.25 179.63 1lkj h LEU 18 N 0.00 0.00 -3.49 0.00 3.38 -1.45 -2.93 115.31 110.82 1lkj h LEU 18 Ca -0.00 0.00 -0.19 0.00 0.09 0.00 0.00 57.88 57.78 1lkj h LEU 18 Cb 1.19 0.00 -0.11 0.00 0.09 0.00 0.00 40.66 41.83 1lkj h LEU 18 CO 0.06 0.34 0.11 0.49 0.09 0.00 0.00 178.44 179.52 1lkj n PHE 19 N -3.65 1.56 0.00 1.13 3.01 -1.19 -4.86 117.46 113.46 1lkj n PHE 19 Ca -0.01 -1.38 0.00 0.00 1.01 0.00 0.00 57.45 57.07 1lkj n PHE 19 Cb 0.45 -0.55 0.00 0.00 -0.01 0.00 0.00 39.48 39.38 1lkj n PHE 19 CO 0.00 0.00 0.00 -3.47 1.01 0.00 0.00 176.76 174.30 1lkj n ASP 20 N -0.81 0.00 -3.66 4.37 2.03 -1.11 -4.72 116.55 112.65 1lkj n ASP 20 Ca 0.35 0.00 -0.28 0.00 0.52 0.00 0.00 54.79 55.39 1lkj n ASP 20 Cb 1.15 0.00 0.04 0.00 -0.72 0.00 0.00 41.12 41.59 1lkj n ASP 20 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 1lkj n LYS 21 N 0.00 -2.02 0.00 -0.67 4.76 -1.25 -4.90 118.16 114.08 1lkj n LYS 21 Ca 0.00 0.52 0.00 0.00 -2.87 0.00 0.00 58.31 55.96 1lkj n LYS 21 Cb 0.00 -4.50 0.00 0.00 -1.84 0.00 0.00 35.03 28.69 1lkj n LYS 21 CO 0.00 0.00 0.00 -0.40 -1.37 0.00 0.00 177.40 175.63 1lkj n ASP 22 N -2.82 2.73 0.09 4.39 5.75 -1.26 -5.07 116.55 120.36 1lkj n ASP 22 Ca -0.14 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.64 1lkj n ASP 22 Cb 0.61 0.01 0.00 0.00 -1.03 0.00 0.00 41.12 40.72 1lkj n ASP 22 CO 0.00 0.00 0.00 -3.20 -0.11 0.00 0.00 177.20 173.89 1lkj n ASN 23 N -2.15 -1.59 0.00 -1.12 5.15 -1.26 -5.08 115.26 109.22 1lkj n ASN 23 Ca 0.00 0.48 0.00 0.00 -0.60 0.00 0.00 54.58 54.46 1lkj n ASN 23 Cb 0.34 1.70 0.00 0.00 -0.53 0.00 0.00 39.78 41.29 1lkj n ASN 23 CO 0.00 0.00 0.00 0.59 1.40 0.00 0.00 177.26 179.25 1lkj n ASN 24 N -2.84 0.00 -2.65 1.20 4.13 -1.26 -5.07 115.26 108.77 1lkj n ASN 24 Ca 0.00 0.00 -0.04 0.00 1.68 0.00 0.00 54.58 56.22 1lkj n ASN 24 Cb 0.00 -0.06 0.08 0.00 -1.54 0.00 0.00 39.78 38.26 1lkj n ASN 24 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1lkj n GLY 25 N 3.32 -1.96 2.80 7.41 0.00 -1.26 -4.94 105.19 110.56 1lkj n GLY 25 Ca 0.00 1.10 -0.16 0.00 0.00 0.00 0.00 46.02 46.96 1lkj n GLY 25 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1lkj s SER 26 N -0.07 0.29 0.24 1.61 1.04 -1.26 -3.54 113.70 112.00 1lkj s SER 26 Ca 0.25 -0.00 0.09 0.00 0.48 0.00 0.00 55.95 56.76 1lkj s SER 26 Cb 0.21 -0.16 -0.04 0.00 0.10 0.00 0.00 66.02 66.13 1lkj s SER 26 CO -0.08 -0.11 0.01 0.27 0.98 0.00 0.00 173.24 174.32 1lkj s ILE 27 N 1.01 3.59 0.45 -1.02 -4.36 -0.73 -4.83 121.20 115.30 1lkj s ILE 27 Ca -0.10 -1.75 -0.04 0.00 -0.26 0.00 0.00 60.65 58.51 1lkj s ILE 27 Cb -0.13 -2.89 -0.03 0.00 1.25 0.00 0.00 42.46 40.66 1lkj s ILE 27 CO -0.02 -0.30 0.73 -0.44 0.24 0.00 0.00 174.94 175.14 1lkj s SER 28 N -3.49 6.24 0.33 4.36 0.01 -1.26 -0.37 113.70 119.51 1lkj s SER 28 Ca 0.30 0.79 0.01 0.00 1.31 0.00 0.00 55.95 58.36 1lkj s SER 28 Cb -0.07 -2.16 0.58 0.00 0.21 0.00 0.00 66.02 64.57 1lkj s SER 28 CO 0.20 -0.52 1.97 0.77 0.41 0.00 0.00 173.24 176.07 1lkj h SER 29 N 0.35 0.81 -0.18 2.44 4.64 -1.96 -0.82 113.55 118.83 1lkj h SER 29 Ca -0.48 -0.01 0.05 0.00 -0.47 0.00 0.00 61.79 60.88 1lkj h SER 29 Cb 1.21 -0.19 -0.01 0.00 -0.31 0.00 0.00 62.40 63.10 1lkj h SER 29 CO 0.61 0.57 0.20 -1.28 -0.87 0.00 0.00 176.83 176.06 1lkj h SER 30 N 0.95 0.00 0.10 4.97 0.87 -1.93 -0.33 113.55 118.18 1lkj h SER 30 Ca 0.29 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.85 1lkj h SER 30 Cb 0.01 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 61.97 1lkj h SER 30 CO -0.08 0.00 -1.51 -0.62 -0.53 0.00 0.00 176.83 174.09 1lkj n GLU 31 N -3.80 0.40 0.10 2.24 1.02 -0.38 -4.41 120.64 115.80 1lkj n GLU 31 Ca 0.01 -0.10 -0.12 0.00 -0.02 0.00 0.00 57.16 56.94 1lkj n GLU 31 Cb 0.32 -1.54 -0.06 0.00 -0.02 0.00 0.00 31.44 30.15 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 -0.44 -0.98 -4.62 5.85 -0.31 0.77 115.31 115.58 1lkj h LEU 32 Ca 0.00 0.05 0.05 0.00 0.84 0.00 0.00 57.88 58.82 1lkj h LEU 32 Cb 0.81 0.17 -0.06 0.00 0.37 0.00 0.00 40.66 41.95 1lkj h LEU 32 CO 0.00 -0.23 0.64 0.00 -0.34 0.00 0.00 178.44 178.50 1lkj h ALA 33 N 0.54 1.31 -0.54 1.25 0.00 -1.77 -1.88 119.26 118.18 1lkj h ALA 33 Ca 0.02 -0.04 -0.10 0.00 0.00 0.00 0.00 54.91 54.80 1lkj h ALA 33 Cb 0.33 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 17.77 1lkj h ALA 33 CO -0.09 0.49 -0.06 1.15 0.00 0.00 0.00 179.25 180.74 1lkj h THR 34 N 1.21 1.26 -0.90 0.00 2.02 -1.64 -2.41 112.91 112.45 1lkj h THR 34 Ca 0.40 -1.19 -0.02 0.00 0.77 0.00 0.00 66.41 66.37 1lkj h THR 34 Cb 0.05 0.92 -0.04 0.00 -1.74 0.00 0.00 68.15 67.34 1lkj h THR 34 CO -0.14 0.42 0.50 0.58 0.37 0.00 0.00 175.52 177.25 1lkj h VAL 35 N 0.88 1.26 -0.20 3.16 2.07 -0.09 -1.83 116.25 121.50 1lkj h VAL 35 Ca 0.15 -0.63 -0.09 0.00 0.82 0.00 0.00 66.70 66.94 1lkj h VAL 35 Cb 0.60 0.03 -0.01 0.00 -1.52 0.00 0.00 31.29 30.39 1lkj h VAL 35 CO 0.04 0.29 -0.28 0.24 0.02 0.00 0.00 177.57 177.87 1lkj h MET 36 N 1.26 0.38 0.00 1.57 2.86 -1.17 -2.26 114.93 117.57 1lkj h MET 36 Ca 0.32 -0.15 -0.09 0.00 -2.06 0.00 0.00 59.70 57.72 1lkj h MET 36 Cb 0.02 -0.02 -0.01 0.00 0.06 0.00 0.00 31.60 31.64 1lkj h MET 36 CO -0.05 0.64 -0.44 0.00 1.06 0.00 0.00 176.91 178.11 1lkj h ARG 37 N 0.34 0.00 0.07 1.72 3.08 -0.86 0.18 114.38 118.90 1lkj h ARG 37 Ca 0.05 0.00 -0.25 0.00 0.07 0.00 0.00 59.98 59.85 1lkj h ARG 37 Cb 0.68 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.73 1lkj h ARG 37 CO 0.05 0.44 -1.09 1.03 -1.07 0.00 0.00 179.97 179.33 1lkj h SER 38 N 0.00 0.48 0.44 7.04 0.87 -0.94 -3.22 113.55 118.22 1lkj h SER 38 Ca -0.00 -0.44 -0.08 0.00 -1.23 0.00 0.00 61.79 60.03 1lkj h SER 38 Cb 0.79 -0.15 -0.01 0.00 -0.44 0.00 0.00 62.40 62.59 1lkj h SER 38 CO 0.06 1.29 -0.38 -0.07 -0.53 0.00 0.00 176.83 177.19 1lkj h LEU 39 N 0.15 0.00 0.00 2.23 3.38 -1.27 -3.46 115.31 116.35 1lkj h LEU 39 Ca -0.11 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.86 1lkj h LEU 39 Cb 1.77 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.52 1lkj h LEU 39 CO 0.18 0.38 0.00 0.61 0.09 0.00 0.00 178.44 179.71 1lkj n GLY 40 N -0.33 0.15 3.92 0.83 0.00 -1.04 -5.12 105.19 103.58 1lkj n GLY 40 Ca -0.02 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.72 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 2.61 -0.40 0.99 1.43 0.60 -4.97 118.68 118.94 1lkj s LEU 41 Ca 0.00 0.56 0.05 0.00 -1.03 0.00 0.00 54.13 53.71 1lkj s LEU 41 Cb 0.00 -2.93 0.31 0.00 0.03 0.00 0.00 46.19 43.60 1lkj s LEU 41 CO 0.00 -2.11 1.21 -0.24 0.23 0.00 0.00 176.35 175.44 1lkj n SER 42 N -3.39 -1.91 -4.75 2.29 2.88 -1.26 -3.96 113.62 103.52 1lkj n SER 42 Ca 0.10 -2.86 -0.41 0.00 -1.33 0.00 0.00 58.87 54.37 1lkj n SER 42 Cb 0.60 1.56 -0.04 0.00 -0.75 0.00 0.00 64.21 65.59 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 0.21 4.57 1.24 -1.46 0.04 -1.26 -5.02 135.00 133.32 1lkj s PRO 43 Ca 0.23 1.83 -0.17 0.00 0.04 0.00 0.00 61.00 62.93 1lkj s PRO 43 Cb 0.28 -3.22 0.30 0.00 0.04 0.00 0.00 34.50 31.91 1lkj s PRO 43 CO -0.13 0.06 1.02 -1.12 0.04 0.00 0.00 177.00 176.88 1lkj s SER 44 N -0.36 0.48 0.50 6.66 0.01 -1.26 -4.61 113.70 115.12 1lkj s SER 44 Ca 0.48 1.06 0.17 0.00 1.31 0.00 0.00 55.95 58.98 1lkj s SER 44 Cb -0.32 -1.59 1.24 0.00 0.21 0.00 0.00 66.02 65.56 1lkj s SER 44 CO 0.39 -4.45 2.08 -0.08 0.41 0.00 0.00 173.24 171.60 1lkj h GLU 45 N -2.79 0.09 -0.35 12.44 4.81 -1.99 -1.59 114.58 125.19 1lkj h GLU 45 Ca -0.52 -0.01 -0.07 0.00 -0.13 0.00 0.00 59.36 58.63 1lkj h GLU 45 Cb 1.33 -0.02 -0.01 0.00 0.63 0.00 0.00 28.75 30.68 1lkj h GLU 45 CO 0.41 0.06 -0.06 0.00 -0.73 0.00 0.00 179.01 178.69 1lkj h ALA 46 N 1.87 0.48 -0.55 2.92 0.00 -2.00 -1.29 119.26 120.69 1lkj h ALA 46 Ca 0.11 -0.29 -0.07 0.00 0.00 0.00 0.00 54.91 54.67 1lkj h ALA 46 Cb 0.32 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 1lkj h ALA 46 CO -0.01 0.31 0.09 0.93 0.00 0.00 0.00 179.25 180.57 1lkj h GLU 47 N 0.46 0.91 -0.52 0.00 5.08 -1.63 -2.67 114.58 116.21 1lkj h GLU 47 Ca 0.09 -0.24 -0.02 0.00 -1.00 0.00 0.00 59.36 58.19 1lkj h GLU 47 Cb 0.56 -0.11 -0.02 0.00 0.50 0.00 0.00 28.75 29.68 1lkj h GLU 47 CO 0.03 0.88 0.24 0.28 -1.00 0.00 0.00 179.01 179.44 1lkj h VAL 48 N 0.80 1.20 -0.59 3.13 2.07 -1.26 -2.67 116.25 118.93 1lkj h VAL 48 Ca 0.17 -0.58 0.08 0.00 0.82 0.00 0.00 66.70 67.19 1lkj h VAL 48 Cb 0.41 0.62 -0.06 0.00 -1.52 0.00 0.00 31.29 30.73 1lkj h VAL 48 CO 0.01 0.23 0.25 -1.13 0.02 0.00 0.00 177.57 176.94 1lkj h ASN 49 N 0.70 0.29 -0.29 0.57 -1.24 -1.02 0.18 115.58 114.76 1lkj h ASN 49 Ca 0.18 0.06 0.04 0.00 0.71 0.00 0.00 56.30 57.29 1lkj h ASN 49 Cb 0.13 0.02 -0.04 0.00 0.73 0.00 0.00 38.32 39.17 1lkj h ASN 49 CO -0.02 0.18 0.06 0.44 -1.29 0.00 0.00 177.43 176.80 1lkj h ASP 50 N 0.45 0.02 0.27 1.15 3.32 -1.16 0.82 116.42 121.29 1lkj h ASP 50 Ca 0.29 0.05 -0.01 0.00 0.02 0.00 0.00 57.03 57.37 1lkj h ASP 50 Cb 0.31 0.06 0.00 0.00 0.22 0.00 0.00 39.33 39.92 1lkj h ASP 50 CO -0.26 0.05 -0.13 -0.07 -1.72 0.00 0.00 179.24 177.11 1lkj h LEU 51 N 0.17 -0.31 -2.08 1.55 3.38 -1.01 -2.39 115.31 114.63 1lkj h LEU 51 Ca 0.13 -0.09 -0.01 0.00 0.09 0.00 0.00 57.88 58.00 1lkj h LEU 51 Cb 0.14 0.08 -0.00 0.00 0.09 0.00 0.00 40.66 40.97 1lkj h LEU 51 CO -0.17 -0.09 -0.07 0.24 0.09 0.00 0.00 178.44 178.44 1lkj h MET 52 N -0.51 0.00 -0.41 1.13 2.86 -0.42 -1.75 114.93 115.84 1lkj h MET 52 Ca -0.04 0.00 -0.11 0.00 -2.06 0.00 0.00 59.70 57.49 1lkj h MET 52 Cb 0.38 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.03 1lkj h MET 52 CO 0.06 0.07 -0.21 -0.91 1.06 0.00 0.00 176.91 176.98 1lkj h ASN 53 N 0.00 0.81 0.94 1.22 2.35 0.11 0.83 115.58 121.83 1lkj h ASN 53 Ca -0.00 -0.29 -0.20 0.00 -0.55 0.00 0.00 56.30 55.27 1lkj h ASN 53 Cb 0.15 -0.22 -0.03 0.00 0.05 0.00 0.00 38.32 38.27 1lkj h ASN 53 CO 0.01 1.00 -0.94 -0.08 -1.65 0.00 0.00 177.43 175.77 1lkj h GLU 54 N 0.70 0.00 0.00 0.81 4.57 -0.88 -3.39 114.58 116.39 1lkj h GLU 54 Ca 0.10 -0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.28 1lkj h GLU 54 Cb 0.72 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.31 1lkj h GLU 54 CO 0.06 0.94 -0.30 -0.89 -1.18 0.00 0.00 179.01 177.63 1lkj n ILE 55 N -3.42 0.83 -1.54 2.32 5.41 -0.73 -4.77 119.36 117.46 1lkj n ILE 55 Ca -0.00 0.34 -0.38 0.00 1.00 0.00 0.00 62.75 63.71 1lkj n ILE 55 Cb 0.89 -2.02 -0.06 0.00 -0.71 0.00 0.00 39.64 37.73 1lkj n ILE 55 CO 0.00 0.00 0.00 -0.67 0.00 0.00 0.00 176.55 175.88 1lkj n ASP 56 N -3.63 1.82 -0.12 4.38 2.03 0.29 -4.78 116.55 116.53 1lkj n ASP 56 Ca -0.04 -0.30 -0.01 0.00 0.52 0.00 0.00 54.79 54.96 1lkj n ASP 56 Cb 0.16 -1.41 0.25 0.00 -0.72 0.00 0.00 41.12 39.40 1lkj n ASP 56 CO 0.00 0.00 0.00 0.58 -1.92 0.00 0.00 177.20 175.86 1lkj h VAL 57 N 7.76 1.20 0.00 5.18 2.07 -1.83 -3.44 116.25 127.19 1lkj h VAL 57 Ca -0.20 -0.60 0.00 0.00 0.82 0.00 0.00 66.70 66.72 1lkj h VAL 57 Cb 1.28 0.52 0.00 0.00 -1.52 0.00 0.00 31.29 31.57 1lkj h VAL 57 CO 1.21 0.24 0.00 -0.67 0.02 0.00 0.00 177.57 178.37 1lkj n ASP 58 N -4.34 -1.24 0.07 0.57 2.03 -1.26 -5.06 116.55 107.31 1lkj n ASP 58 Ca 0.05 0.45 0.00 0.00 0.52 0.00 0.00 54.79 55.81 1lkj n ASP 58 Cb 0.15 1.31 0.00 0.00 -0.72 0.00 0.00 41.12 41.86 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 0.32 -0.09 3.52 0.27 0.00 -1.26 -5.10 105.19 102.85 1lkj n GLY 59 Ca 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.77 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 -5.74 3.72 -0.30 1.61 2.47 -1.26 -4.97 114.94 110.47 1lkj s ASN 60 Ca 0.00 -1.11 -0.14 0.00 0.42 0.00 0.00 52.86 52.03 1lkj s ASN 60 Cb 0.00 -0.35 0.15 0.00 -1.45 0.00 0.00 41.25 39.60 1lkj s ASN 60 CO 0.00 -0.11 0.88 -2.28 -3.72 0.00 0.00 177.10 171.87 1lkj s HIS 61 N -2.56 -0.86 -0.25 0.43 5.65 -1.26 -4.39 115.29 112.05 1lkj s HIS 61 Ca 0.32 1.53 -0.25 0.00 0.25 0.00 0.00 55.06 56.91 1lkj s HIS 61 Cb -0.01 0.51 -0.00 0.00 -1.18 0.00 0.00 32.58 31.91 1lkj s HIS 61 CO 0.16 -0.42 0.87 -0.65 -0.65 0.00 0.00 174.74 174.05 1lkj s GLN 62 N 2.29 4.17 0.07 2.88 -0.21 -1.26 -3.31 119.66 124.29 1lkj s GLN 62 Ca -0.05 0.99 -0.16 0.00 0.02 0.00 0.00 55.36 56.16 1lkj s GLN 62 Cb -0.07 -3.65 -0.06 0.00 1.00 0.00 0.00 33.01 30.22 1lkj s GLN 62 CO -0.18 -0.57 0.51 0.42 -2.12 0.00 0.00 175.29 173.36 1lkj s ILE 63 N 2.95 4.86 0.24 1.08 1.01 0.50 -4.88 121.20 126.96 1lkj s ILE 63 Ca 0.37 0.98 0.05 0.00 0.00 0.00 0.00 60.65 62.05 1lkj s ILE 63 Cb -0.15 -3.79 -0.03 0.00 0.01 0.00 0.00 42.46 38.50 1lkj s ILE 63 CO 0.08 0.47 0.36 -1.61 0.00 0.00 0.00 174.94 174.23 1lkj s GLU 64 N -1.36 3.42 0.40 2.79 2.02 -1.26 -1.78 118.70 122.92 1lkj s GLU 64 Ca 0.30 -0.77 0.08 0.00 0.02 0.00 0.00 54.97 54.60 1lkj s GLU 64 Cb -0.17 -2.88 0.84 0.00 0.10 0.00 0.00 34.13 32.02 1lkj s GLU 64 CO 0.17 0.43 2.00 0.35 0.02 0.00 0.00 175.26 178.23 1lkj h PHE 65 N 1.18 0.60 0.67 1.61 3.57 -1.99 -0.12 116.94 122.46 1lkj h PHE 65 Ca -0.52 0.01 -0.03 0.00 3.53 0.00 0.00 57.97 60.96 1lkj h PHE 65 Cb 1.23 -0.20 0.01 0.00 2.79 0.00 0.00 35.95 39.78 1lkj h PHE 65 CO 0.45 0.34 -0.32 0.77 -2.23 0.00 0.00 178.31 177.32 1lkj h SER 66 N 0.61 -0.76 0.00 0.41 0.02 -1.94 -0.77 113.55 111.12 1lkj h SER 66 Ca 0.24 -0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 61.16 1lkj h SER 66 Cb 0.18 0.20 -0.01 0.00 0.14 0.00 0.00 62.40 62.91 1lkj h SER 66 CO -0.07 -0.47 -0.06 -0.33 -1.14 0.00 0.00 176.83 174.76 1lkj h GLU 67 N -1.02 0.16 -0.09 3.45 4.39 -1.90 -2.62 114.58 116.95 1lkj h GLU 67 Ca -0.09 -0.03 -0.01 0.00 0.34 0.00 0.00 59.36 59.57 1lkj h GLU 67 Cb 0.72 -0.03 -0.00 0.00 -0.10 0.00 0.00 28.75 29.34 1lkj h GLU 67 CO 0.15 0.24 0.01 0.35 -1.16 0.00 0.00 179.01 178.60 1lkj h PHE 68 N 0.16 0.16 -0.91 4.33 3.57 -0.79 -1.94 116.94 121.52 1lkj h PHE 68 Ca 0.04 -0.02 0.02 0.00 3.53 0.00 0.00 57.97 61.53 1lkj h PHE 68 Cb 0.22 -0.04 -0.05 0.00 2.79 0.00 0.00 35.95 38.87 1lkj h PHE 68 CO 0.00 0.38 0.60 -0.07 -2.23 0.00 0.00 178.31 176.99 1lkj h LEU 69 N -0.11 1.02 -0.23 0.59 3.38 -0.85 -0.57 115.31 118.53 1lkj h LEU 69 Ca 0.03 -0.02 -0.02 0.00 0.09 0.00 0.00 57.88 57.96 1lkj h LEU 69 Cb 0.31 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.81 1lkj h LEU 69 CO 0.00 0.72 0.07 0.00 0.09 0.00 0.00 178.44 179.32 1lkj h ALA 70 N 1.45 0.30 -0.59 1.53 0.00 -1.32 0.17 119.26 120.80 1lkj h ALA 70 Ca 0.35 -0.14 -0.04 0.00 0.00 0.00 0.00 54.91 55.08 1lkj h ALA 70 Cb -0.07 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 17.60 1lkj h ALA 70 CO -0.09 -0.06 0.23 -0.07 0.00 0.00 0.00 179.25 179.25 1lkj h LEU 71 N 0.21 0.82 -0.79 0.00 3.38 -0.92 -2.34 115.31 115.67 1lkj h LEU 71 Ca 0.07 -0.18 -0.08 0.00 0.09 0.00 0.00 57.88 57.79 1lkj h LEU 71 Cb 0.24 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 40.75 1lkj h LEU 71 CO -0.00 0.77 0.06 0.24 0.09 0.00 0.00 178.44 179.60 1lkj h MET 72 N 0.82 0.97 -0.30 1.13 2.86 -0.96 -1.76 114.93 117.68 1lkj h MET 72 Ca 0.20 -0.26 -0.04 0.00 -2.06 0.00 0.00 59.70 57.54 1lkj h MET 72 Cb 0.21 -0.11 -0.02 0.00 0.06 0.00 0.00 31.60 31.75 1lkj h MET 72 CO -0.01 0.92 0.03 1.03 1.06 0.00 0.00 176.91 179.94 1lkj h SER 73 N 0.91 0.41 0.78 1.22 0.87 -0.64 0.59 113.55 117.70 1lkj h SER 73 Ca 0.18 -0.06 -0.20 0.00 -1.23 0.00 0.00 61.79 60.47 1lkj h SER 73 Cb 0.45 -0.11 -0.02 0.00 -0.44 0.00 0.00 62.40 62.29 1lkj h SER 73 CO 0.02 0.46 -0.94 0.03 -0.53 0.00 0.00 176.83 175.86 1lkj h ARG 74 N 0.44 0.09 0.00 2.24 3.08 -1.02 -3.27 114.38 115.94 1lkj h ARG 74 Ca 0.10 -0.12 -0.18 0.00 0.07 0.00 0.00 59.98 59.85 1lkj h ARG 74 Cb 0.24 0.04 -0.03 0.00 0.08 0.00 0.00 29.97 30.30 1lkj h ARG 74 CO 0.00 0.96 -1.18 1.96 -1.07 0.00 0.00 179.97 180.65 1lkj h GLN 75 N 0.04 0.00 -1.37 0.04 1.08 -0.80 -3.33 115.11 110.77 1lkj h GLN 75 Ca -0.03 0.00 -0.50 0.00 -1.45 0.00 0.00 58.65 56.67 1lkj h GLN 75 Cb 1.63 0.00 -0.21 0.00 -0.05 0.00 0.00 27.48 28.85 1lkj h GLN 75 CO 0.13 0.47 0.63 1.28 -0.95 0.00 0.00 178.83 180.39 1lkj n LEU 76 N -3.06 7.02 -4.56 1.46 4.77 0.20 -4.90 117.00 117.94 1lkj n LEU 76 Ca -0.07 -3.82 -0.22 0.00 -0.03 0.00 0.00 56.01 51.88 1lkj n LEU 76 Cb 0.86 -1.04 -0.06 0.00 -2.33 0.00 0.00 43.42 40.85 1lkj n LEU 76 CO 0.43 1.38 1.30 -0.75 -1.33 0.00 0.00 177.39 178.42 1lkj s LYS 77 N -2.72 2.15 -0.41 3.23 2.47 -1.25 -4.72 119.74 118.48 1lkj s LYS 77 Ca 0.48 -0.08 0.06 0.00 -1.56 0.00 0.00 55.97 54.87 1lkj s LYS 77 Cb 0.37 -4.97 0.70 0.00 -1.46 0.00 0.00 37.83 32.46 1lkj s LYS 77 CO -0.04 -3.89 1.89 -1.13 0.16 0.00 0.00 175.35 172.34 1lkj n SER 78 N 15.92 4.10 0.07 1.43 3.41 -1.26 -4.36 113.62 132.92 1lkj n SER 78 Ca 0.43 -3.49 -0.05 0.00 -0.26 0.00 0.00 58.87 55.49 1lkj n SER 78 Cb 0.46 -0.81 -0.10 0.00 -0.26 0.00 0.00 64.21 63.50 1lkj n SER 78 CO 0.00 0.00 0.00 0.78 -0.16 0.00 0.00 175.04 175.66 1lkj h ASN 79 N 1.51 0.00 0.00 4.04 2.35 -2.00 -3.32 115.58 118.16 1lkj h ASN 79 Ca 0.53 0.00 -0.10 0.00 -0.55 0.00 0.00 56.30 56.18 1lkj h ASN 79 Cb 2.73 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 41.08 1lkj h ASN 79 CO 1.00 0.91 -1.45 0.47 -1.65 0.00 0.00 177.43 176.72 1lkj n ASP 80 N -3.32 3.30 0.05 5.81 8.00 -1.26 -4.41 116.55 124.71 1lkj n ASP 80 Ca -0.00 0.00 -0.12 0.00 0.71 0.00 0.00 54.79 55.38 1lkj n ASP 80 Cb 0.91 0.80 -0.06 0.00 -0.02 0.00 0.00 41.12 42.74 1lkj n ASP 80 CO 0.00 0.00 0.00 0.28 -0.39 0.00 0.00 177.20 177.09 1lkj h SER 81 N 0.00 -0.09 0.52 -2.24 0.02 -1.76 0.24 113.55 110.24 1lkj h SER 81 Ca -0.15 0.01 -0.03 0.00 -0.84 0.00 0.00 61.79 60.79 1lkj h SER 81 Cb 1.22 0.04 0.01 0.00 0.14 0.00 0.00 62.40 63.80 1lkj h SER 81 CO 0.01 -0.05 -0.25 -0.08 -1.14 0.00 0.00 176.83 175.32 1lkj h GLU 82 N -0.06 -0.67 -0.11 3.45 4.81 -1.83 -2.40 114.58 117.77 1lkj h GLU 82 Ca 0.01 0.05 0.03 0.00 -0.13 0.00 0.00 59.36 59.32 1lkj h GLU 82 Cb 0.07 0.15 -0.00 0.00 0.63 0.00 0.00 28.75 29.60 1lkj h GLU 82 CO -0.03 -0.40 0.11 1.96 -0.73 0.00 0.00 179.01 179.92 1lkj h GLN 83 N -0.79 0.00 -0.36 1.92 4.20 -1.75 -1.72 115.11 116.61 1lkj h GLN 83 Ca -0.07 0.00 -0.08 0.00 0.06 0.00 0.00 58.65 58.56 1lkj h GLN 83 Cb 0.57 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.34 1lkj h GLN 83 CO 0.12 0.00 -0.10 0.93 -0.67 0.00 0.00 178.83 179.11 1lkj h GLU 84 N 0.00 0.70 -0.20 1.46 5.08 -0.03 -0.36 114.58 121.22 1lkj h GLU 84 Ca 0.05 -0.27 -0.02 0.00 -1.00 0.00 0.00 59.36 58.12 1lkj h GLU 84 Cb 0.26 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.47 1lkj h GLU 84 CO -0.00 0.86 0.03 -0.07 -1.00 0.00 0.00 179.01 178.83 1lkj h LEU 85 N 0.49 0.32 -1.11 1.33 3.38 -0.89 0.22 115.31 119.04 1lkj h LEU 85 Ca 0.09 -0.26 -0.06 0.00 0.09 0.00 0.00 57.88 57.73 1lkj h LEU 85 Cb 0.61 -0.08 -0.02 0.00 0.09 0.00 0.00 40.66 41.26 1lkj h LEU 85 CO 0.04 0.50 -0.03 -0.07 0.09 0.00 0.00 178.44 178.97 1lkj h LEU 86 N 0.12 0.56 -0.18 1.67 3.38 -1.46 -2.08 115.31 117.32 1lkj h LEU 86 Ca 0.06 -0.12 -0.12 0.00 0.09 0.00 0.00 57.88 57.79 1lkj h LEU 86 Cb 0.32 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 40.92 1lkj h LEU 86 CO 0.00 0.65 -0.35 -0.33 0.09 0.00 0.00 178.44 178.51 1lkj h GLU 87 N 0.56 0.55 -0.67 1.13 5.08 -0.85 -2.28 114.58 118.11 1lkj h GLU 87 Ca 0.11 -0.35 -0.00 0.00 -1.00 0.00 0.00 59.36 58.12 1lkj h GLU 87 Cb 0.40 0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.66 1lkj h GLU 87 CO 0.02 0.96 0.41 0.00 -1.00 0.00 0.00 179.01 179.40 1lkj h ALA 88 N 0.58 0.85 -0.11 3.43 0.00 -0.76 -2.01 119.26 121.24 1lkj h ALA 88 Ca 0.01 -0.08 -0.08 0.00 0.00 0.00 0.00 54.91 54.76 1lkj h ALA 88 Cb 0.94 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.45 1lkj h ALA 88 CO 0.08 0.32 -0.30 0.74 0.00 0.00 0.00 179.25 180.09 1lkj h PHE 89 N 0.91 0.23 -0.58 0.00 0.04 -1.38 -2.53 116.94 113.62 1lkj h PHE 89 Ca 0.24 -0.05 -0.10 0.00 2.80 0.00 0.00 57.97 60.86 1lkj h PHE 89 Cb -0.04 -0.06 -0.02 0.00 2.20 0.00 0.00 35.95 38.04 1lkj h PHE 89 CO -0.02 0.49 -0.04 0.87 -0.60 0.00 0.00 178.31 179.01 1lkj h LYS 90 N 0.19 1.05 -0.16 1.51 1.57 -0.77 -1.79 116.57 118.17 1lkj h LYS 90 Ca 0.03 -0.35 -0.13 0.00 -1.87 0.00 0.00 60.65 58.33 1lkj h LYS 90 Cb 0.62 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 32.84 1lkj h LYS 90 CO 0.05 1.05 -0.45 0.28 -0.57 0.00 0.00 179.45 179.80 1lkj h VAL 91 N 0.95 1.32 -0.01 0.50 2.07 -1.18 -2.94 116.25 116.97 1lkj h VAL 91 Ca 0.16 -1.64 -0.13 0.00 0.82 0.00 0.00 66.70 65.91 1lkj h VAL 91 Cb 0.60 1.69 -0.02 0.00 -1.52 0.00 0.00 31.29 32.05 1lkj h VAL 91 CO 0.04 0.50 -0.60 -0.26 0.02 0.00 0.00 177.57 177.27 1lkj h PHE 92 N 0.32 0.03 -2.66 1.57 -1.00 -1.24 -3.44 116.94 110.52 1lkj h PHE 92 Ca 0.02 -0.01 -0.46 0.00 2.81 0.00 0.00 57.97 60.33 1lkj h PHE 92 Cb 0.92 -0.01 0.03 0.00 3.61 0.00 0.00 35.95 40.50 1lkj h PHE 92 CO 0.03 0.62 -0.12 0.34 -1.61 0.00 0.00 178.31 177.56 1lkj s ASP 93 N -6.86 5.87 0.47 2.17 2.15 -0.69 -5.09 116.67 114.69 1lkj s ASP 93 Ca -0.02 0.25 0.05 0.00 0.43 0.00 0.00 52.55 53.26 1lkj s ASP 93 Cb 0.13 -1.53 0.02 0.00 -0.30 0.00 0.00 42.92 41.24 1lkj s ASP 93 CO 0.76 -0.66 0.65 -0.54 -0.17 0.00 0.00 175.17 175.21 1lkj s LYS 94 N -4.51 2.74 1.01 4.34 -0.14 -1.26 -4.76 119.74 117.16 1lkj s LYS 94 Ca 0.48 -1.02 0.00 0.00 -1.36 0.00 0.00 55.97 54.06 1lkj s LYS 94 Cb -0.10 -2.65 0.00 0.00 -1.68 0.00 0.00 37.83 33.40 1lkj s LYS 94 CO 0.37 -0.42 0.00 0.09 -0.76 0.00 0.00 175.35 174.63 1lkj n ASN 95 N -2.04 0.00 0.00 2.83 5.03 -1.26 -3.84 115.26 115.98 1lkj n ASN 95 Ca 0.07 0.00 0.00 0.00 0.87 0.00 0.00 54.58 55.52 1lkj n ASN 95 Cb 0.59 0.00 0.00 0.00 -1.02 0.00 0.00 39.78 39.35 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 0.00 -0.06 0.12 7.41 0.00 -1.26 -5.08 105.19 106.32 1lkj n GLY 96 Ca 0.00 0.02 -0.21 0.00 0.00 0.00 0.00 46.02 45.83 1lkj n GLY 96 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1lkj n ASP 97 N 0.00 1.93 0.00 1.61 9.92 -1.25 -5.05 116.55 123.71 1lkj n ASP 97 Ca 0.00 0.37 0.00 0.00 -0.53 0.00 0.00 54.79 54.63 1lkj n ASP 97 Cb 0.00 -0.82 0.00 0.00 -0.64 0.00 0.00 41.12 39.66 1lkj n ASP 97 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1lkj n GLY 98 N 1.36 1.13 3.01 0.44 0.00 -1.26 -4.97 105.19 104.91 1lkj n GLY 98 Ca -0.37 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.38 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 1.58 0.08 0.99 1.43 -1.26 -1.24 118.68 120.27 1lkj s LEU 99 Ca 0.00 -0.37 -0.07 0.00 -1.03 0.00 0.00 54.13 52.66 1lkj s LEU 99 Cb 0.00 -0.98 -0.01 0.00 0.03 0.00 0.00 46.19 45.23 1lkj s LEU 99 CO 0.00 -0.02 0.14 0.27 0.23 0.00 0.00 176.35 176.98 1lkj s ILE 100 N 1.11 0.16 0.63 -0.59 -4.36 -0.80 -4.86 121.20 112.48 1lkj s ILE 100 Ca -0.05 -1.32 -0.11 0.00 -0.26 0.00 0.00 60.65 58.91 1lkj s ILE 100 Cb -0.14 -1.39 -0.04 0.00 1.25 0.00 0.00 42.46 42.14 1lkj s ILE 100 CO -0.03 -0.72 1.03 -0.44 0.24 0.00 0.00 174.94 175.03 1lkj s SER 101 N -2.88 6.16 0.57 4.36 0.01 -1.26 0.08 113.70 120.74 1lkj s SER 101 Ca 0.06 1.41 0.28 0.00 1.31 0.00 0.00 55.95 59.01 1lkj s SER 101 Cb 0.06 -2.44 1.48 0.00 0.21 0.00 0.00 66.02 65.33 1lkj s SER 101 CO -0.11 -0.92 1.96 0.00 0.41 0.00 0.00 173.24 174.59 1lkj h ALA 102 N -0.35 2.28 0.38 1.44 0.00 -1.92 -1.81 119.26 119.29 1lkj h ALA 102 Ca -0.44 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.43 1lkj h ALA 102 Cb 1.19 0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.02 1lkj h ALA 102 CO 0.62 -0.66 -0.18 0.00 0.00 0.00 0.00 179.25 179.02 1lkj h ALA 103 N 1.61 -0.51 -0.28 0.00 0.00 -1.91 -1.14 119.26 117.03 1lkj h ALA 103 Ca 0.22 -0.18 -0.02 0.00 0.00 0.00 0.00 54.91 54.94 1lkj h ALA 103 Cb 1.06 0.20 -0.01 0.00 0.00 0.00 0.00 17.79 19.03 1lkj h ALA 103 CO -0.00 -0.66 0.08 0.93 0.00 0.00 0.00 179.25 179.60 1lkj h GLU 104 N -0.77 0.39 -0.52 0.00 5.08 -1.72 -2.20 114.58 114.84 1lkj h GLU 104 Ca -0.05 -0.05 -0.12 0.00 -1.00 0.00 0.00 59.36 58.14 1lkj h GLU 104 Cb 0.52 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.68 1lkj h GLU 104 CO 0.09 0.36 -0.14 1.25 -1.00 0.00 0.00 179.01 179.56 1lkj h LEU 105 N 0.39 1.00 -0.57 1.33 5.85 -1.23 -2.21 115.31 119.88 1lkj h LEU 105 Ca 0.10 -0.34 -0.11 0.00 0.84 0.00 0.00 57.88 58.36 1lkj h LEU 105 Cb 0.13 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 40.87 1lkj h LEU 105 CO -0.01 1.13 -0.10 0.50 -0.34 0.00 0.00 178.44 179.62 1lkj h LYS 106 N 0.88 1.04 0.00 1.25 3.64 -0.62 -1.34 116.57 121.42 1lkj h LYS 106 Ca 0.13 -0.38 -0.07 0.00 -1.27 0.00 0.00 60.65 59.06 1lkj h LYS 106 Cb 0.70 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.44 1lkj h LYS 106 CO 0.05 1.07 -0.35 1.25 -2.27 0.00 0.00 179.45 179.21 1lkj h HIS 107 N 0.93 0.00 0.14 1.91 2.76 -1.31 -2.45 115.15 117.12 1lkj h HIS 107 Ca 0.14 0.00 -0.23 0.00 -2.20 0.00 0.00 60.37 58.09 1lkj h HIS 107 Cb 0.67 0.00 0.03 0.00 1.55 0.00 0.00 27.41 29.66 1lkj h HIS 107 CO 0.05 0.35 -0.98 0.28 -1.30 0.00 0.00 177.93 176.33 1lkj h VAL 108 N 0.00 1.42 -0.09 5.26 2.07 -1.10 -2.88 116.25 120.93 1lkj h VAL 108 Ca -0.00 -2.48 -0.03 0.00 0.82 0.00 0.00 66.70 65.00 1lkj h VAL 108 Cb 0.66 2.99 -0.01 0.00 -1.52 0.00 0.00 31.29 33.41 1lkj h VAL 108 CO 0.05 0.72 -0.10 -0.07 0.02 0.00 0.00 177.57 178.19 1lkj h LEU 109 N -0.12 0.12 -0.06 2.57 4.07 -1.16 -2.22 115.31 118.52 1lkj h LEU 109 Ca -0.16 -0.02 -0.17 0.00 0.08 0.00 0.00 57.88 57.61 1lkj h LEU 109 Cb 1.74 -0.03 0.01 0.00 1.08 0.00 0.00 40.66 43.46 1lkj h LEU 109 CO 0.19 0.25 -0.63 0.74 -1.08 0.00 0.00 178.44 177.91 1lkj h THR 110 N 0.13 1.37 -0.77 0.22 2.02 -1.49 -3.11 112.91 111.28 1lkj h THR 110 Ca 0.03 -1.98 -0.02 0.00 0.77 0.00 0.00 66.41 65.21 1lkj h THR 110 Cb 0.27 2.35 -0.04 0.00 -1.74 0.00 0.00 68.15 68.99 1lkj h THR 110 CO 0.02 0.59 0.39 -1.28 0.37 0.00 0.00 175.52 175.60 1lkj h SER 111 N 0.11 0.98 0.31 4.18 0.87 -1.26 -1.67 113.55 117.06 1lkj h SER 111 Ca -0.06 -0.10 -0.03 0.00 -1.23 0.00 0.00 61.79 60.37 1lkj h SER 111 Cb 1.30 -0.25 -0.00 0.00 -0.44 0.00 0.00 62.40 63.00 1lkj h SER 111 CO 0.13 0.82 -0.15 0.40 -0.53 0.00 0.00 176.83 177.49 1lkj h ILE 112 N 1.09 0.76 -1.33 2.23 2.04 -1.44 -3.46 117.51 117.40 1lkj h ILE 112 Ca 0.27 -0.60 -0.11 0.00 1.00 0.00 0.00 64.86 65.42 1lkj h ILE 112 Cb 0.08 1.36 0.01 0.00 -0.74 0.00 0.00 36.82 37.53 1lkj h ILE 112 CO -0.04 0.15 -0.16 0.61 0.00 0.00 0.00 178.15 178.71 1lkj n GLY 113 N -0.77 0.28 3.30 5.37 0.00 -0.63 -5.02 105.19 107.71 1lkj n GLY 113 Ca -0.02 -0.57 -0.31 0.00 0.00 0.00 0.00 46.02 45.12 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 -4.65 -3.10 -0.82 1.61 0.41 -1.23 -4.94 118.70 105.98 1lkj s GLU 114 Ca 0.06 0.04 0.02 0.00 -0.41 0.00 0.00 54.97 54.67 1lkj s GLU 114 Cb -0.02 -1.37 0.32 0.00 -1.78 0.00 0.00 34.13 31.28 1lkj s GLU 114 CO 0.07 -4.97 1.32 1.63 -0.49 0.00 0.00 175.26 172.83 1lkj n LYS 115 N -5.68 4.15 -3.79 1.61 5.02 -1.26 -4.96 118.16 113.25 1lkj n LYS 115 Ca 0.14 -4.73 -0.28 0.00 -2.02 0.00 0.00 58.31 51.42 1lkj n LYS 115 Cb 0.61 -2.36 -0.16 0.00 -0.02 0.00 0.00 35.03 33.09 1lkj n LYS 115 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 1lkj s LEU 116 N -3.61 1.43 1.41 -0.35 1.43 -1.26 -5.12 118.68 112.61 1lkj s LEU 116 Ca 0.42 -0.81 -0.23 0.00 -1.03 0.00 0.00 54.13 52.49 1lkj s LEU 116 Cb 0.20 -0.72 0.36 0.00 0.03 0.00 0.00 46.19 46.06 1lkj s LEU 116 CO -0.09 -0.27 0.95 0.42 0.23 0.00 0.00 176.35 177.59 1lkj s THR 117 N 1.76 1.21 0.24 5.49 -4.23 -1.26 -4.67 115.64 114.17 1lkj s THR 117 Ca -0.01 0.00 -0.04 0.00 -1.18 0.00 0.00 61.69 60.46 1lkj s THR 117 Cb -0.17 -2.12 0.11 0.00 1.34 0.00 0.00 72.50 71.66 1lkj s THR 117 CO -0.07 0.00 1.73 0.44 -0.54 0.00 0.00 174.62 176.18 1lkj h ASP 118 N -3.37 0.85 0.31 3.99 5.19 -2.00 -2.38 116.42 119.01 1lkj h ASP 118 Ca -0.43 -0.21 -0.06 0.00 -0.62 0.00 0.00 57.03 55.72 1lkj h ASP 118 Cb 1.33 -0.23 -0.01 0.00 0.18 0.00 0.00 39.33 40.61 1lkj h ASP 118 CO 0.28 0.90 -0.26 0.00 -3.12 0.00 0.00 179.24 177.03 1lkj h ALA 119 N 1.19 1.48 -0.00 3.45 0.00 -2.00 -2.18 119.26 121.21 1lkj h ALA 119 Ca 0.16 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 54.83 1lkj h ALA 119 Cb 0.46 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.21 1lkj h ALA 119 CO 0.02 0.33 -0.00 0.93 0.00 0.00 0.00 179.25 180.53 1lkj h GLU 120 N 0.00 0.00 -0.01 0.00 4.39 -1.75 -2.67 114.58 114.55 1lkj h GLU 120 Ca -0.00 -0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.67 1lkj h GLU 120 Cb 0.49 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.14 1lkj h GLU 120 CO 0.03 0.59 -0.11 0.28 -1.16 0.00 0.00 179.01 178.64 1lkj h VAL 121 N -0.58 1.08 -0.23 3.13 2.07 -1.38 -1.60 116.25 118.74 1lkj h VAL 121 Ca 0.00 -0.38 -0.06 0.00 0.82 0.00 0.00 66.70 67.08 1lkj h VAL 121 Cb 0.59 1.20 -0.01 0.00 -1.52 0.00 0.00 31.29 31.55 1lkj h VAL 121 CO 0.00 0.11 -0.09 0.44 0.02 0.00 0.00 177.57 178.05 1lkj h ASP 122 N 0.01 0.48 0.13 0.57 3.32 -1.35 -1.09 116.42 118.49 1lkj h ASP 122 Ca 0.00 -0.40 -0.10 0.00 0.02 0.00 0.00 57.03 56.55 1lkj h ASP 122 Cb 0.19 -0.13 -0.01 0.00 0.22 0.00 0.00 39.33 39.60 1lkj h ASP 122 CO 0.01 0.77 -0.36 -0.78 -1.72 0.00 0.00 179.24 177.16 1lkj h ASP 123 N 0.18 0.33 0.74 6.45 1.82 -1.10 -2.41 116.42 122.44 1lkj h ASP 123 Ca 0.05 -0.13 -0.12 0.00 -0.39 0.00 0.00 57.03 56.44 1lkj h ASP 123 Cb 0.58 -0.09 -0.02 0.00 0.68 0.00 0.00 39.33 40.48 1lkj h ASP 123 CO 0.03 0.67 -0.59 -0.03 -1.61 0.00 0.00 179.24 177.71 1lkj h MET 124 N 0.27 0.00 0.00 0.28 4.05 -1.19 -3.07 114.93 115.28 1lkj h MET 124 Ca 0.03 0.00 -0.20 0.00 -0.28 0.00 0.00 59.70 59.26 1lkj h MET 124 Cb 0.76 0.00 -0.01 0.00 -0.80 0.00 0.00 31.60 31.55 1lkj h MET 124 CO 0.06 0.59 -0.87 -0.07 0.23 0.00 0.00 176.91 176.85 1lkj h LEU 125 N 0.00 0.24 -0.99 3.39 3.38 -0.89 -2.71 115.31 117.74 1lkj h LEU 125 Ca -0.01 -0.19 -0.10 0.00 0.09 0.00 0.00 57.88 57.67 1lkj h LEU 125 Cb 1.12 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 41.79 1lkj h LEU 125 CO 0.08 1.00 -0.34 -0.09 0.09 0.00 0.00 178.44 179.17 1lkj h ARG 126 N 0.10 0.30 0.00 1.13 2.43 -1.36 0.83 114.38 117.80 1lkj h ARG 126 Ca -0.04 -0.12 -0.17 0.00 -0.81 0.00 0.00 59.98 58.84 1lkj h ARG 126 Cb 1.50 -0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 31.01 1lkj h ARG 126 CO 0.13 0.61 -0.81 0.93 -1.51 0.00 0.00 179.97 179.32 1lkj h GLU 127 N 0.26 0.00 0.00 0.20 3.07 -1.52 -3.30 114.58 113.28 1lkj h GLU 127 Ca 0.03 0.00 -0.19 0.00 -0.50 0.00 0.00 59.36 58.70 1lkj h GLU 127 Cb 0.73 0.00 -0.03 0.00 -0.84 0.00 0.00 28.75 28.61 1lkj h GLU 127 CO 0.06 0.80 -1.73 0.28 -1.40 0.00 0.00 179.01 177.02 1lkj n VAL 128 N -3.30 1.04 -1.65 3.13 0.31 -1.02 -4.76 118.33 112.09 1lkj n VAL 128 Ca 0.01 -0.70 -0.16 0.00 -0.01 0.00 0.00 64.34 63.48 1lkj n VAL 128 Cb 0.86 -0.56 -0.07 0.00 -0.91 0.00 0.00 33.84 33.16 1lkj n VAL 128 CO 0.00 0.00 0.00 -0.55 -1.32 0.00 0.00 176.83 174.96 1lkj s SER 129 N -5.51 3.98 -0.08 4.52 0.15 0.29 -4.53 113.70 112.53 1lkj s SER 129 Ca -0.05 -0.25 0.07 0.00 0.70 0.00 0.00 55.95 56.41 1lkj s SER 129 Cb 0.09 -2.56 -0.09 0.00 -1.71 0.00 0.00 66.02 61.75 1lkj s SER 129 CO 0.83 -3.88 0.02 0.47 1.20 0.00 0.00 173.24 171.88 1lkj n ASP 130 N 18.20 3.14 0.00 5.45 8.00 -1.26 -4.92 116.55 145.16 1lkj n ASP 130 Ca 0.45 -0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.95 1lkj n ASP 130 Cb 0.44 0.67 0.00 0.00 -0.02 0.00 0.00 41.12 42.21 1lkj n ASP 130 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1lkj n GLY 131 N 2.54 1.64 0.58 0.44 0.00 -1.26 -5.06 105.19 104.08 1lkj n GLY 131 Ca -0.12 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.90 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 0.00 0.00 0.00 1.61 7.64 -1.26 -5.03 113.62 116.58 1lkj n SER 132 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 1lkj n SER 132 Cb 0.00 0.14 0.00 0.00 -1.01 0.00 0.00 64.21 63.34 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 -1.47 -0.05 3.76 0.23 0.00 -1.26 -5.06 105.19 101.34 1lkj n GLY 133 Ca 0.00 -0.01 -0.39 0.00 0.00 0.00 0.00 46.02 45.62 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 -1.52 4.78 0.16 1.61 2.02 -1.26 -2.97 118.70 121.53 1lkj s GLU 134 Ca 0.00 1.45 0.05 0.00 0.02 0.00 0.00 54.97 56.49 1lkj s GLU 134 Cb 0.00 -3.15 -0.04 0.00 0.10 0.00 0.00 34.13 31.03 1lkj s GLU 134 CO 0.00 0.45 -0.11 0.42 0.02 0.00 0.00 175.26 176.04 1lkj s ILE 135 N -1.30 1.34 -0.11 -1.63 1.01 0.11 -4.64 121.20 115.98 1lkj s ILE 135 Ca 0.43 -2.10 -0.22 0.00 0.00 0.00 0.00 60.65 58.77 1lkj s ILE 135 Cb -0.24 -1.90 -0.03 0.00 0.01 0.00 0.00 42.46 40.30 1lkj s ILE 135 CO 0.30 -0.70 0.64 0.20 0.00 0.00 0.00 174.94 175.39 1lkj s ASN 136 N -3.20 6.85 0.55 3.58 0.01 -1.26 -1.91 114.94 119.57 1lkj s ASN 136 Ca 0.18 1.03 0.33 0.00 -0.71 0.00 0.00 52.86 53.69 1lkj s ASN 136 Cb 0.01 -2.37 1.48 0.00 0.41 0.00 0.00 41.25 40.78 1lkj s ASN 136 CO 0.02 -0.14 2.04 0.16 -1.51 0.00 0.00 177.10 177.67 1lkj h ILE 137 N 4.87 0.18 0.35 0.60 3.07 -1.55 -3.13 117.51 121.89 1lkj h ILE 137 Ca -0.38 -0.53 -0.01 0.00 1.55 0.00 0.00 64.86 65.48 1lkj h ILE 137 Cb 1.18 1.44 0.00 0.00 -0.27 0.00 0.00 36.82 39.17 1lkj h ILE 137 CO 0.76 0.05 -0.18 -0.61 -1.05 0.00 0.00 178.15 177.12 1lkj h GLN 138 N 0.00 -0.48 -0.63 0.16 4.15 -1.92 0.85 115.11 117.24 1lkj h GLN 138 Ca -0.00 0.03 -0.02 0.00 0.77 0.00 0.00 58.65 59.43 1lkj h GLN 138 Cb 0.44 0.11 -0.03 0.00 0.21 0.00 0.00 27.48 28.21 1lkj h GLN 138 CO 0.01 -0.32 0.31 1.96 -1.93 0.00 0.00 178.83 178.86 1lkj h GLN 139 N -0.49 0.90 -0.15 1.69 1.08 -1.96 -2.01 115.11 114.17 1lkj h GLN 139 Ca -0.04 -0.13 -0.12 0.00 -1.45 0.00 0.00 58.65 56.91 1lkj h GLN 139 Cb 0.39 -0.16 -0.01 0.00 -0.05 0.00 0.00 27.48 27.65 1lkj h GLN 139 CO 0.06 0.72 -0.43 0.35 -0.95 0.00 0.00 178.83 178.58 1lkj h PHE 140 N 0.86 0.42 0.00 2.96 3.04 -1.49 -2.51 116.94 120.22 1lkj h PHE 140 Ca 0.22 -0.12 -0.07 0.00 3.98 0.00 0.00 57.97 61.97 1lkj h PHE 140 Cb 0.11 -0.09 -0.01 0.00 2.56 0.00 0.00 35.95 38.52 1lkj h PHE 140 CO 0.00 0.73 -0.33 0.00 -2.02 0.00 0.00 178.31 176.69 1lkj h ALA 141 N 1.26 1.30 0.13 2.41 0.00 0.12 -2.38 119.26 122.08 1lkj h ALA 141 Ca 0.02 -0.30 -0.28 0.00 0.00 0.00 0.00 54.91 54.36 1lkj h ALA 141 Cb 0.88 -0.05 0.01 0.00 0.00 0.00 0.00 17.79 18.62 1lkj h ALA 141 CO 0.07 0.41 -1.24 0.00 0.00 0.00 0.00 179.25 178.49 1lkj h ALA 142 N 1.67 0.09 -0.16 0.00 0.00 -1.09 -2.22 119.26 117.54 1lkj h ALA 142 Ca -0.00 -0.87 -0.12 0.00 0.00 0.00 0.00 54.91 53.91 1lkj h ALA 142 Cb 0.65 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.44 1lkj h ALA 142 CO 0.04 0.94 -0.42 -0.07 0.00 0.00 0.00 179.25 179.75 1lkj h LEU 143 N 0.09 0.40 0.00 0.00 3.38 -1.25 -3.27 115.31 114.67 1lkj h LEU 143 Ca -0.14 -0.18 -0.01 0.00 0.09 0.00 0.00 57.88 57.65 1lkj h LEU 143 Cb 1.97 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 42.60 1lkj h LEU 143 CO 0.21 0.78 -0.03 -0.07 0.09 0.00 0.00 178.44 179.42 1lkj h LEU 144 N 0.32 0.02-10.12 1.67 3.38 -1.50 -3.45 115.31 105.62 1lkj h LEU 144 Ca 0.03 -0.98 -0.51 0.00 0.09 0.00 0.00 57.88 56.51 1lkj h LEU 144 Cb 0.87 -0.01 0.09 0.00 0.09 0.00 0.00 40.66 41.71 1lkj h LEU 144 CO 0.07 1.00 0.42 -0.44 0.09 0.00 0.00 178.44 179.58 1lkj s SER 145 N -6.23 5.38 0.00 -0.43 0.01 -0.84 -5.10 113.70 106.49 1lkj s SER 145 Ca -0.19 2.18 0.00 0.00 1.31 0.00 0.00 55.95 59.25 1lkj s SER 145 Cb -0.03 -2.58 0.00 0.00 0.21 0.00 0.00 66.02 63.63 1lkj s SER 145 CO 0.69 -1.45 0.00 1.17 0.41 0.00 0.00 173.24 174.06