#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 6.60 0.09 4.04 0.15 -1.26 -4.46 113.70 118.85 1lkj s SER 2 Ca 0.00 2.71 0.00 0.00 0.70 0.00 0.00 55.95 59.36 1lkj s SER 2 Cb 0.00 -2.62 0.00 0.00 -1.71 0.00 0.00 66.02 61.69 1lkj s SER 2 CO 0.00 -0.75 0.00 0.59 1.20 0.00 0.00 173.24 174.28 1lkj n ASN 3 N 2.42 -8.35 -4.69 5.45 4.13 -1.26 -4.71 115.26 108.26 1lkj n ASN 3 Ca 0.07 1.63 -0.50 0.00 1.68 0.00 0.00 54.58 57.46 1lkj n ASN 3 Cb 0.40 -4.80 -0.05 0.00 -1.54 0.00 0.00 39.78 33.78 1lkj n ASN 3 CO 0.00 0.00 0.00 0.18 0.28 0.00 0.00 177.26 177.72 1lkj n LEU 4 N 1.90 3.19 0.00 3.41 4.77 -1.26 -4.96 117.00 124.05 1lkj n LEU 4 Ca 0.00 1.00 -0.10 0.00 -0.03 0.00 0.00 56.01 56.89 1lkj n LEU 4 Cb 0.00 -1.33 0.06 0.00 -2.33 0.00 0.00 43.42 39.82 1lkj n LEU 4 CO 0.00 -0.16 0.25 0.35 -1.33 0.00 0.00 177.39 176.51 1lkj n THR 5 N 4.89 0.00 0.04 -5.08 -2.24 -1.26 -4.74 114.28 105.89 1lkj n THR 5 Ca 0.23 -0.50 0.01 0.00 -2.27 0.00 0.00 64.05 61.52 1lkj n THR 5 Cb 0.26 -1.43 0.35 0.00 -2.10 0.00 0.00 70.33 67.41 1lkj n THR 5 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 1lkj h GLU 6 N 0.00 0.43 -0.13 -0.78 5.08 -1.97 0.16 114.58 117.36 1lkj h GLU 6 Ca -0.14 -0.08 -0.03 0.00 -1.00 0.00 0.00 59.36 58.12 1lkj h GLU 6 Cb 0.45 -0.07 -0.00 0.00 0.50 0.00 0.00 28.75 29.63 1lkj h GLU 6 CO 0.13 0.46 -0.02 0.93 -1.00 0.00 0.00 179.01 179.50 1lkj h GLU 7 N 0.41 0.25 -0.31 2.33 5.08 -1.98 0.29 114.58 120.65 1lkj h GLU 7 Ca 0.09 -0.09 -0.08 0.00 -1.00 0.00 0.00 59.36 58.29 1lkj h GLU 7 Cb 0.28 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.50 1lkj h GLU 7 CO 0.01 0.52 -0.11 1.96 -1.00 0.00 0.00 179.01 180.39 1lkj h GLN 8 N -0.04 0.62 -0.01 2.33 1.08 -1.86 -2.35 115.11 114.88 1lkj h GLN 8 Ca 0.04 -0.25 -0.08 0.00 -1.45 0.00 0.00 58.65 56.90 1lkj h GLN 8 Cb 0.42 -0.03 -0.01 0.00 -0.05 0.00 0.00 27.48 27.81 1lkj h GLN 8 CO 0.01 0.82 -0.38 0.82 -0.95 0.00 0.00 178.83 179.15 1lkj h ILE 9 N 0.38 1.28 -0.22 2.54 2.04 -0.95 -2.61 117.51 119.97 1lkj h ILE 9 Ca 0.07 -1.33 -0.12 0.00 1.00 0.00 0.00 64.86 64.49 1lkj h ILE 9 Cb 0.61 1.70 -0.01 0.00 -0.74 0.00 0.00 36.82 38.39 1lkj h ILE 9 CO 0.04 0.38 -0.36 0.00 0.00 0.00 0.00 178.15 178.21 1lkj h ALA 10 N 1.60 0.96 -0.03 1.87 0.00 -0.19 -1.88 119.26 121.60 1lkj h ALA 10 Ca -0.00 -0.41 -0.01 0.00 0.00 0.00 0.00 54.91 54.49 1lkj h ALA 10 Cb 0.69 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 18.37 1lkj h ALA 10 CO 0.05 0.61 -0.01 1.49 0.00 0.00 0.00 179.25 181.40 1lkj h GLU 11 N 0.41 0.06 -0.95 0.00 4.57 -1.06 -2.57 114.58 115.05 1lkj h GLU 11 Ca 0.04 -0.02 0.00 0.00 -1.18 0.00 0.00 59.36 58.20 1lkj h GLU 11 Cb 0.82 -0.00 -0.05 0.00 -0.16 0.00 0.00 28.75 29.36 1lkj h GLU 11 CO 0.07 0.43 0.60 0.74 -1.18 0.00 0.00 179.01 179.66 1lkj h PHE 12 N -0.32 1.22 -0.87 0.92 0.04 -1.46 -2.20 116.94 114.28 1lkj h PHE 12 Ca 0.01 0.01 0.03 0.00 2.80 0.00 0.00 57.97 60.82 1lkj h PHE 12 Cb 0.41 -0.41 -0.05 0.00 2.20 0.00 0.00 35.95 38.10 1lkj h PHE 12 CO 0.06 0.79 0.57 -0.22 -0.60 0.00 0.00 178.31 178.91 1lkj h LYS 13 N 1.30 1.08 0.68 1.51 3.64 -1.26 0.13 116.57 123.64 1lkj h LYS 13 Ca 0.34 -0.06 -0.03 0.00 -1.27 0.00 0.00 60.65 59.62 1lkj h LYS 13 Cb -0.10 -0.24 0.01 0.00 -0.41 0.00 0.00 32.23 31.49 1lkj h LYS 13 CO -0.07 0.71 -0.33 0.93 -2.27 0.00 0.00 179.45 178.43 1lkj h GLU 14 N 1.11 -0.88 0.00 1.90 4.39 -0.98 0.26 114.58 120.38 1lkj h GLU 14 Ca 0.34 0.06 -0.01 0.00 0.34 0.00 0.00 59.36 60.09 1lkj h GLU 14 Cb -0.02 0.20 -0.00 0.00 -0.10 0.00 0.00 28.75 28.83 1lkj h GLU 14 CO -0.11 -0.57 -0.06 0.00 -1.16 0.00 0.00 179.01 177.11 1lkj h ALA 15 N -0.67 1.27 0.23 3.43 0.00 -1.32 -2.26 119.26 119.93 1lkj h ALA 15 Ca -0.09 -0.05 -0.33 0.00 0.00 0.00 0.00 54.91 54.44 1lkj h ALA 15 Cb 0.71 -0.01 0.03 0.00 0.00 0.00 0.00 17.79 18.53 1lkj h ALA 15 CO 0.15 0.07 -1.44 0.35 0.00 0.00 0.00 179.25 178.38 1lkj h PHE 16 N 0.00 0.88 0.00 0.00 3.04 -0.24 -3.26 116.94 117.36 1lkj h PHE 16 Ca -0.00 -0.64 -0.05 0.00 3.98 0.00 0.00 57.97 61.26 1lkj h PHE 16 Cb 0.21 -0.04 -0.01 0.00 2.56 0.00 0.00 35.95 38.67 1lkj h PHE 16 CO 0.00 1.51 -0.24 0.00 -2.02 0.00 0.00 178.31 177.56 1lkj h ALA 17 N 0.25 1.09 0.00 2.41 0.00 -0.00 -2.02 119.26 120.98 1lkj h ALA 17 Ca -0.23 -0.22 -0.08 0.00 0.00 0.00 0.00 54.91 54.38 1lkj h ALA 17 Cb 2.13 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 19.87 1lkj h ALA 17 CO 0.26 0.30 -0.38 -0.07 0.00 0.00 0.00 179.25 179.35 1lkj h LEU 18 N 0.00 0.00 -3.11 0.00 3.38 -1.47 -3.14 115.31 110.98 1lkj h LEU 18 Ca -0.00 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.94 1lkj h LEU 18 Cb 0.68 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.41 1lkj h LEU 18 CO 0.03 0.38 -0.14 0.49 0.09 0.00 0.00 178.44 179.30 1lkj n PHE 19 N -3.54 0.36 -1.98 1.13 3.01 -1.03 -5.03 117.46 110.38 1lkj n PHE 19 Ca -0.00 -1.20 -0.08 0.00 1.01 0.00 0.00 57.45 57.17 1lkj n PHE 19 Cb 0.52 -0.26 0.05 0.00 -0.01 0.00 0.00 39.48 39.77 1lkj n PHE 19 CO 0.00 0.00 0.00 -0.40 1.01 0.00 0.00 176.76 177.37 1lkj n ASP 20 N -1.14 0.30 -0.68 4.37 5.75 -0.79 -4.57 116.55 119.79 1lkj n ASP 20 Ca 0.21 -1.30 0.07 0.00 -0.01 0.00 0.00 54.79 53.75 1lkj n ASP 20 Cb 0.77 -0.26 0.14 0.00 -1.03 0.00 0.00 41.12 40.73 1lkj n ASP 20 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 1lkj n LYS 21 N -1.74 2.21 -3.88 0.11 4.76 -1.23 -4.98 118.16 113.41 1lkj n LYS 21 Ca 0.06 -1.87 -0.28 0.00 -2.87 0.00 0.00 58.31 53.35 1lkj n LYS 21 Cb 0.20 -1.29 0.02 0.00 -1.84 0.00 0.00 35.03 32.11 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 0.70 -3.45 0.07 4.39 -0.08 -1.26 -4.78 116.55 112.15 1lkj n ASP 22 Ca 0.12 -0.82 0.00 0.00 -1.51 0.00 0.00 54.79 52.58 1lkj n ASP 22 Cb 0.41 -3.82 0.00 0.00 2.34 0.00 0.00 41.12 40.05 1lkj n ASP 22 CO 0.00 0.00 0.00 0.59 0.12 0.00 0.00 177.20 177.91 1lkj n ASN 23 N -2.90 -0.61 -0.11 1.67 3.02 -1.26 -4.98 115.26 110.08 1lkj n ASN 23 Ca -0.07 0.26 -0.14 0.00 -0.03 0.00 0.00 54.58 54.59 1lkj n ASN 23 Cb 0.58 0.73 -0.13 0.00 -0.61 0.00 0.00 39.78 40.35 1lkj n ASN 23 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 1lkj n ASN 24 N -2.89 1.38 0.00 6.41 4.13 -1.26 -5.02 115.26 118.01 1lkj n ASN 24 Ca 0.00 -0.08 0.00 0.00 1.68 0.00 0.00 54.58 56.18 1lkj n ASN 24 Cb 0.00 0.11 0.00 0.00 -1.54 0.00 0.00 39.78 38.35 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 2.12 1.98 3.31 7.41 0.00 -1.26 -5.07 105.19 113.68 1lkj n GLY 25 Ca -0.39 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.42 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 2.50 0.28 1.61 1.04 -1.26 -3.78 113.70 112.08 1lkj s SER 26 Ca 0.00 -0.88 0.12 0.00 0.48 0.00 0.00 55.95 55.66 1lkj s SER 26 Cb 0.00 -0.13 -0.05 0.00 0.10 0.00 0.00 66.02 65.94 1lkj s SER 26 CO 0.00 -0.09 -0.17 0.27 0.98 0.00 0.00 173.24 174.23 1lkj s ILE 27 N -2.28 2.63 0.53 -1.02 -4.36 -0.18 -3.58 121.20 112.95 1lkj s ILE 27 Ca 0.16 -2.33 -0.11 0.00 -0.26 0.00 0.00 60.65 58.11 1lkj s ILE 27 Cb -0.04 -2.40 -0.05 0.00 1.25 0.00 0.00 42.46 41.22 1lkj s ILE 27 CO 0.06 -0.39 0.93 -0.55 0.24 0.00 0.00 174.94 175.22 1lkj s SER 28 N -3.54 6.36 0.45 4.36 0.15 -1.26 -0.24 113.70 119.99 1lkj s SER 28 Ca 0.30 1.30 0.17 0.00 0.70 0.00 0.00 55.95 58.42 1lkj s SER 28 Cb -0.05 -2.41 1.06 0.00 -1.71 0.00 0.00 66.02 62.91 1lkj s SER 28 CO 0.16 -0.67 1.99 -1.28 1.20 0.00 0.00 173.24 174.63 1lkj h SER 29 N 0.30 0.00 -0.51 5.45 0.87 -1.97 -2.38 113.55 115.31 1lkj h SER 29 Ca -0.46 0.00 -0.03 0.00 -1.23 0.00 0.00 61.79 60.07 1lkj h SER 29 Cb 1.19 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 63.13 1lkj h SER 29 CO 0.62 0.20 0.23 0.28 -0.53 0.00 0.00 176.83 177.62 1lkj h SER 30 N 0.00 0.72 0.81 6.23 0.02 -1.94 -1.82 113.55 117.58 1lkj h SER 30 Ca -0.00 -0.08 0.00 0.00 -0.84 0.00 0.00 61.79 60.86 1lkj h SER 30 Cb 0.37 -0.18 0.00 0.00 0.14 0.00 0.00 62.40 62.73 1lkj h SER 30 CO 0.03 0.64 -0.29 -0.62 -1.14 0.00 0.00 176.83 175.45 1lkj n GLU 31 N -4.34 0.06 -0.02 3.45 1.02 -0.92 -4.04 120.64 115.84 1lkj n GLU 31 Ca 0.05 0.03 -0.10 0.00 -0.02 0.00 0.00 57.16 57.12 1lkj n GLU 31 Cb 0.16 -1.55 -0.04 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 -0.05 -0.99 -4.62 5.85 -1.03 0.87 115.31 115.34 1lkj h LEU 32 Ca 0.00 0.03 0.01 0.00 0.84 0.00 0.00 57.88 58.76 1lkj h LEU 32 Cb 0.55 0.05 -0.05 0.00 0.37 0.00 0.00 40.66 41.58 1lkj h LEU 32 CO 0.00 -0.00 0.65 0.00 -0.34 0.00 0.00 178.44 178.74 1lkj h ALA 33 N 1.12 1.25 -0.44 1.25 0.00 -1.70 -1.98 119.26 118.77 1lkj h ALA 33 Ca 0.07 -0.07 -0.11 0.00 0.00 0.00 0.00 54.91 54.79 1lkj h ALA 33 Cb 0.08 -0.40 -0.01 0.00 0.00 0.00 0.00 17.79 17.46 1lkj h ALA 33 CO -0.11 0.65 -0.17 1.15 0.00 0.00 0.00 179.25 180.77 1lkj h THR 34 N 1.34 1.27 -0.24 0.00 2.02 -1.63 -2.39 112.91 113.30 1lkj h THR 34 Ca 0.36 -1.31 -0.02 0.00 0.77 0.00 0.00 66.41 66.21 1lkj h THR 34 Cb -0.14 1.19 -0.01 0.00 -1.74 0.00 0.00 68.15 67.45 1lkj h THR 34 CO -0.08 0.45 0.06 0.58 0.37 0.00 0.00 175.52 176.90 1lkj h VAL 35 N 0.72 1.12 -0.04 3.16 2.07 -0.39 -1.95 116.25 120.94 1lkj h VAL 35 Ca 0.10 -0.41 -0.18 0.00 0.82 0.00 0.00 66.70 67.03 1lkj h VAL 35 Cb 0.73 0.88 -0.01 0.00 -1.52 0.00 0.00 31.29 31.37 1lkj h VAL 35 CO 0.06 0.15 -0.77 0.24 0.02 0.00 0.00 177.57 177.27 1lkj h MET 36 N 0.33 0.30 -0.26 1.57 2.86 -1.13 -2.31 114.93 116.28 1lkj h MET 36 Ca 0.08 -0.26 -0.09 0.00 -2.06 0.00 0.00 59.70 57.37 1lkj h MET 36 Cb 0.13 0.06 -0.01 0.00 0.06 0.00 0.00 31.60 31.84 1lkj h MET 36 CO -0.00 0.93 -0.21 0.00 1.06 0.00 0.00 176.91 178.68 1lkj h ARG 37 N 0.19 0.48 0.00 1.72 3.08 -0.86 0.30 114.38 119.29 1lkj h ARG 37 Ca -0.03 -0.17 -0.20 0.00 0.07 0.00 0.00 59.98 59.65 1lkj h ARG 37 Cb 1.35 -0.04 -0.03 0.00 0.08 0.00 0.00 29.97 31.33 1lkj h ARG 37 CO 0.12 0.67 -0.94 1.03 -1.07 0.00 0.00 179.97 179.79 1lkj h SER 38 N 0.43 0.00 1.08 7.04 0.87 -1.40 -3.23 113.55 118.34 1lkj h SER 38 Ca 0.07 0.00 -0.05 0.00 -1.23 0.00 0.00 61.79 60.57 1lkj h SER 38 Cb 0.62 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.57 1lkj h SER 38 CO 0.04 0.93 -0.26 -0.07 -0.53 0.00 0.00 176.83 176.94 1lkj h LEU 39 N 0.00 0.00 0.00 2.23 3.38 -1.17 -3.46 115.31 116.28 1lkj h LEU 39 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1lkj h LEU 39 Cb 1.72 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.47 1lkj h LEU 39 CO 0.12 0.26 0.00 0.61 0.09 0.00 0.00 178.44 179.52 1lkj n GLY 40 N 0.38 1.48 3.45 0.83 0.00 -0.92 -5.10 105.19 105.32 1lkj n GLY 40 Ca 0.01 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.80 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 2.54 -0.48 0.99 1.43 0.99 -5.01 118.68 119.15 1lkj s LEU 41 Ca 0.00 -1.18 0.06 0.00 -1.03 0.00 0.00 54.13 51.98 1lkj s LEU 41 Cb 0.00 -0.73 0.26 0.00 0.03 0.00 0.00 46.19 45.75 1lkj s LEU 41 CO 0.00 -0.30 0.96 -0.24 0.23 0.00 0.00 176.35 177.01 1lkj n SER 42 N -0.63 -2.73 -4.75 2.29 2.88 -1.26 -3.94 113.62 105.48 1lkj n SER 42 Ca -0.05 -3.42 -0.41 0.00 -1.33 0.00 0.00 58.87 53.66 1lkj n SER 42 Cb 0.63 1.86 -0.04 0.00 -0.75 0.00 0.00 64.21 65.92 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 0.57 4.57 1.31 -1.46 0.04 -1.26 -5.02 135.00 133.74 1lkj s PRO 43 Ca 0.29 1.83 -0.19 0.00 0.04 0.00 0.00 61.00 62.97 1lkj s PRO 43 Cb 0.25 -3.22 0.33 0.00 0.04 0.00 0.00 34.50 31.90 1lkj s PRO 43 CO -0.19 0.06 0.98 0.45 0.04 0.00 0.00 177.00 178.34 1lkj s SER 44 N -0.33 -0.17 0.53 6.66 0.15 -1.26 -4.63 113.70 114.65 1lkj s SER 44 Ca 0.49 1.08 0.20 0.00 0.70 0.00 0.00 55.95 58.42 1lkj s SER 44 Cb -0.32 -1.61 1.41 0.00 -1.71 0.00 0.00 66.02 63.79 1lkj s SER 44 CO 0.39 -4.85 2.15 -0.08 1.20 0.00 0.00 173.24 172.05 1lkj h GLU 45 N -3.07 0.00 -0.27 5.44 4.81 -2.00 -2.09 114.58 117.40 1lkj h GLU 45 Ca -0.51 0.00 -0.14 0.00 -0.13 0.00 0.00 59.36 58.58 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 0.03 -0.37 0.00 -0.73 0.00 0.00 179.01 178.32 1lkj h ALA 46 N 1.97 0.41 -0.62 2.92 0.00 -2.00 -2.48 119.26 119.46 1lkj h ALA 46 Ca -0.00 -0.44 -0.07 0.00 0.00 0.00 0.00 54.91 54.40 1lkj h ALA 46 Cb 0.07 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 1lkj h ALA 46 CO 0.00 0.50 0.11 0.93 0.00 0.00 0.00 179.25 180.79 1lkj h GLU 47 N 0.48 1.02 -0.76 0.00 4.39 -1.70 -2.58 114.58 115.43 1lkj h GLU 47 Ca 0.03 -0.27 -0.04 0.00 0.34 0.00 0.00 59.36 59.42 1lkj h GLU 47 Cb 0.96 -0.12 -0.03 0.00 -0.10 0.00 0.00 28.75 29.46 1lkj h GLU 47 CO 0.09 0.95 0.31 0.28 -1.16 0.00 0.00 179.01 179.48 1lkj h VAL 48 N 0.93 1.25 -0.76 3.13 2.07 -1.42 -2.47 116.25 118.98 1lkj h VAL 48 Ca 0.19 -0.78 -0.01 0.00 0.82 0.00 0.00 66.70 66.91 1lkj h VAL 48 Cb 0.42 0.36 -0.04 0.00 -1.52 0.00 0.00 31.29 30.51 1lkj h VAL 48 CO 0.01 0.32 0.43 0.78 0.02 0.00 0.00 177.57 179.13 1lkj h ASN 49 N 1.09 0.94 -0.17 0.57 4.21 -1.21 -0.73 115.58 120.27 1lkj h ASN 49 Ca 0.25 -0.09 -0.00 0.00 1.21 0.00 0.00 56.30 57.67 1lkj h ASN 49 Cb 0.20 -0.24 -0.01 0.00 -1.12 0.00 0.00 38.32 37.15 1lkj h ASN 49 CO -0.02 0.76 0.10 -0.78 -1.29 0.00 0.00 177.43 176.19 1lkj h ASP 50 N 1.05 0.21 -0.49 5.81 3.58 -1.13 0.15 116.42 125.61 1lkj h ASP 50 Ca 0.27 -0.07 -0.02 0.00 0.42 0.00 0.00 57.03 57.63 1lkj h ASP 50 Cb 0.01 -0.05 -0.02 0.00 1.72 0.00 0.00 39.33 40.99 1lkj h ASP 50 CO -0.05 0.22 0.24 -0.07 -2.88 0.00 0.00 179.24 176.70 1lkj h LEU 51 N 0.19 0.64 -1.39 2.28 3.38 -1.19 -2.15 115.31 117.07 1lkj h LEU 51 Ca 0.06 -0.13 -0.06 0.00 0.09 0.00 0.00 57.88 57.84 1lkj h LEU 51 Cb 0.05 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 40.63 1lkj h LEU 51 CO -0.01 0.59 -0.30 0.24 0.09 0.00 0.00 178.44 179.05 1lkj h MET 52 N 0.65 0.00 -0.49 1.13 2.86 -0.91 -2.42 114.93 115.75 1lkj h MET 52 Ca 0.17 0.00 -0.11 0.00 -2.06 0.00 0.00 59.70 57.70 1lkj h MET 52 Cb 0.12 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.76 1lkj h MET 52 CO -0.02 0.30 -0.13 -0.97 1.06 0.00 0.00 176.91 177.15 1lkj h ASN 53 N 0.00 0.93 0.63 1.22 -0.73 -0.07 0.56 115.58 118.13 1lkj h ASN 53 Ca -0.00 -0.31 -0.16 0.00 1.87 0.00 0.00 56.30 57.70 1lkj h ASN 53 Cb 0.57 -0.25 -0.02 0.00 0.27 0.00 0.00 38.32 38.89 1lkj h ASN 53 CO 0.04 1.06 -0.72 -0.08 -0.37 0.00 0.00 177.43 177.36 1lkj h GLU 54 N 0.83 0.07 0.00 6.67 4.81 -1.14 -3.36 114.58 122.46 1lkj h GLU 54 Ca 0.13 -0.06 0.00 0.00 -0.13 0.00 0.00 59.36 59.30 1lkj h GLU 54 Cb 0.67 0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.07 1lkj h GLU 54 CO 0.05 0.76 -0.26 0.82 -0.73 0.00 0.00 179.01 179.65 1lkj h ILE 55 N 0.05 0.00 -1.99 2.32 2.04 -1.22 -3.43 117.51 115.28 1lkj h ILE 55 Ca -0.01 -0.93 -0.52 0.00 1.00 0.00 0.00 64.86 64.40 1lkj h ILE 55 Cb 1.27 0.00 -0.01 0.00 -0.74 0.00 0.00 36.82 37.34 1lkj h ILE 55 CO 0.10 0.00 1.46 -0.62 0.00 0.00 0.00 178.15 179.09 1lkj s ASP 56 N -5.47 5.13 -0.00 1.72 -1.08 0.19 -4.70 116.67 112.45 1lkj s ASP 56 Ca -0.07 1.08 -0.04 0.00 -0.52 0.00 0.00 52.55 52.99 1lkj s ASP 56 Cb 0.01 -2.51 -0.01 0.00 -1.46 0.00 0.00 42.92 38.94 1lkj s ASP 56 CO 0.11 -2.35 -0.08 0.52 0.52 0.00 0.00 175.17 173.89 1lkj n VAL 57 N 7.63 0.84 -1.09 1.11 0.31 -1.26 -4.71 118.33 121.16 1lkj n VAL 57 Ca 0.28 0.26 -0.26 0.00 -0.01 0.00 0.00 64.34 64.62 1lkj n VAL 57 Cb 0.51 -1.62 0.07 0.00 -0.91 0.00 0.00 33.84 31.88 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 -3.35 6.88 0.00 4.52 -0.08 -1.26 -4.88 116.55 118.37 1lkj n ASP 58 Ca -0.03 -3.43 0.00 0.00 -1.51 0.00 0.00 54.79 49.81 1lkj n ASP 58 Cb 0.12 -1.00 0.00 0.00 2.34 0.00 0.00 41.12 42.58 1lkj n ASP 58 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1lkj n GLY 59 N -0.35 2.11 3.56 0.27 0.00 -1.26 -4.96 105.19 104.55 1lkj n GLY 59 Ca 0.47 -0.60 -0.25 0.00 0.00 0.00 0.00 46.02 45.65 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 4.11 -0.30 1.61 -0.87 -1.26 -4.89 114.94 113.35 1lkj s ASN 60 Ca 0.00 -0.75 -0.13 0.00 -1.57 0.00 0.00 52.86 50.41 1lkj s ASN 60 Cb 0.00 -0.61 0.14 0.00 -0.02 0.00 0.00 41.25 40.75 1lkj s ASN 60 CO 0.00 0.05 0.78 -2.28 -2.57 0.00 0.00 177.10 173.08 1lkj s HIS 61 N -2.16 -1.06 -0.22 2.20 2.46 -1.26 -4.50 115.29 110.75 1lkj s HIS 61 Ca 0.28 1.88 -0.22 0.00 0.47 0.00 0.00 55.06 57.47 1lkj s HIS 61 Cb -0.07 0.63 -0.02 0.00 -0.13 0.00 0.00 32.58 33.00 1lkj s HIS 61 CO 0.16 -0.52 0.72 -0.65 -2.47 0.00 0.00 174.74 171.98 1lkj s GLN 62 N 2.51 4.19 -0.20 2.88 -1.52 -1.26 -4.02 119.66 122.23 1lkj s GLN 62 Ca -0.06 0.76 -0.29 0.00 -1.95 0.00 0.00 55.36 53.82 1lkj s GLN 62 Cb -0.09 -3.62 0.00 0.00 -0.22 0.00 0.00 33.01 29.09 1lkj s GLN 62 CO -0.18 -0.38 1.03 0.42 -0.25 0.00 0.00 175.29 175.93 1lkj s ILE 63 N 2.37 4.71 0.49 1.08 1.01 0.67 -4.84 121.20 126.69 1lkj s ILE 63 Ca 0.31 2.03 -0.05 0.00 0.00 0.00 0.00 60.65 62.94 1lkj s ILE 63 Cb -0.16 -4.31 -0.03 0.00 0.01 0.00 0.00 42.46 37.97 1lkj s ILE 63 CO 0.09 -0.14 0.80 -1.61 0.00 0.00 0.00 174.94 174.08 1lkj s GLU 64 N 2.93 3.51 0.57 2.79 2.02 -1.26 -1.01 118.70 128.25 1lkj s GLU 64 Ca 0.45 0.20 0.26 0.00 0.02 0.00 0.00 54.97 55.90 1lkj s GLU 64 Cb -0.16 -2.36 1.54 0.00 0.10 0.00 0.00 34.13 33.25 1lkj s GLU 64 CO 0.09 -0.24 2.08 0.35 0.02 0.00 0.00 175.26 177.55 1lkj h PHE 65 N 0.19 0.00 0.26 1.61 3.57 -1.97 -0.37 116.94 120.23 1lkj h PHE 65 Ca -0.47 0.00 -0.01 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 0.58 0.00 -0.13 1.03 -2.23 0.00 0.00 178.31 177.56 1lkj h SER 66 N 0.00 -0.30 0.26 0.41 0.87 -1.93 -1.99 113.55 110.88 1lkj h SER 66 Ca 0.12 -0.23 -0.05 0.00 -1.23 0.00 0.00 61.79 60.40 1lkj h SER 66 Cb 0.57 0.08 -0.01 0.00 -0.44 0.00 0.00 62.40 62.60 1lkj h SER 66 CO -0.00 0.15 -0.23 -0.33 -0.53 0.00 0.00 176.83 175.88 1lkj h GLU 67 N -0.83 0.00 -0.07 2.24 5.08 -1.82 -2.71 114.58 116.46 1lkj h GLU 67 Ca -0.04 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.31 1lkj h GLU 67 Cb 0.51 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.76 1lkj h GLU 67 CO 0.06 0.23 -0.02 0.35 -1.00 0.00 0.00 179.01 178.64 1lkj h PHE 68 N 0.00 0.16 -0.77 4.33 3.57 -1.05 -0.51 116.94 122.68 1lkj h PHE 68 Ca -0.00 -0.03 0.03 0.00 3.53 0.00 0.00 57.97 61.49 1lkj h PHE 68 Cb 0.43 -0.04 -0.05 0.00 2.79 0.00 0.00 35.95 39.08 1lkj h PHE 68 CO 0.00 0.47 0.49 -0.07 -2.23 0.00 0.00 178.31 176.97 1lkj h LEU 69 N -0.20 0.81 -0.18 0.59 3.38 -1.17 0.15 115.31 118.70 1lkj h LEU 69 Ca 0.02 -0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.96 1lkj h LEU 69 Cb 0.42 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.98 1lkj h LEU 69 CO 0.01 0.56 0.00 0.00 0.09 0.00 0.00 178.44 179.10 1lkj h ALA 70 N 1.32 0.24 -0.45 1.53 0.00 -1.42 -1.47 119.26 119.02 1lkj h ALA 70 Ca 0.31 -0.20 -0.03 0.00 0.00 0.00 0.00 54.91 54.99 1lkj h ALA 70 Cb 0.00 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.70 1lkj h ALA 70 CO -0.11 -0.05 0.16 -0.07 0.00 0.00 0.00 179.25 179.18 1lkj h LEU 71 N 0.07 0.59 -0.62 0.00 3.38 -0.70 -2.20 115.31 115.82 1lkj h LEU 71 Ca 0.05 -0.07 -0.13 0.00 0.09 0.00 0.00 57.88 57.82 1lkj h LEU 71 Cb 0.38 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.97 1lkj h LEU 71 CO 0.01 0.55 -0.32 0.24 0.09 0.00 0.00 178.44 179.00 1lkj h MET 72 N 0.64 0.73 -0.67 1.13 2.86 -0.48 -2.47 114.93 116.67 1lkj h MET 72 Ca 0.15 -0.34 -0.01 0.00 -2.06 0.00 0.00 59.70 57.44 1lkj h MET 72 Cb 0.16 -0.01 -0.03 0.00 0.06 0.00 0.00 31.60 31.78 1lkj h MET 72 CO -0.01 0.95 0.37 0.66 1.06 0.00 0.00 176.91 179.94 1lkj h SER 73 N 0.62 0.84 -0.54 1.22 4.64 -0.65 0.12 113.55 119.79 1lkj h SER 73 Ca 0.07 -0.10 -0.10 0.00 -0.47 0.00 0.00 61.79 61.20 1lkj h SER 73 Cb 0.85 -0.21 -0.02 0.00 -0.31 0.00 0.00 62.40 62.70 1lkj h SER 73 CO 0.07 0.69 -0.02 0.08 -0.87 0.00 0.00 176.83 176.78 1lkj h ARG 74 N 0.92 1.00 -0.35 4.77 0.11 -1.36 0.78 114.38 120.24 1lkj h ARG 74 Ca 0.24 -0.32 -0.10 0.00 0.10 0.00 0.00 59.98 59.90 1lkj h ARG 74 Cb 0.04 -0.09 -0.01 0.00 1.11 0.00 0.00 29.97 31.02 1lkj h ARG 74 CO -0.04 1.00 -0.16 1.96 0.10 0.00 0.00 179.97 182.83 1lkj h GLN 75 N 0.91 0.73 -0.05 0.08 1.08 -1.00 -3.20 115.11 113.66 1lkj h GLN 75 Ca 0.16 -0.31 -0.18 0.00 -1.45 0.00 0.00 58.65 56.87 1lkj h GLN 75 Cb 0.56 -0.02 0.01 0.00 -0.05 0.00 0.00 27.48 27.98 1lkj h GLN 75 CO 0.03 0.92 -0.67 -0.07 -0.95 0.00 0.00 178.83 178.09 1lkj h LEU 76 N 0.52 0.68 -2.64 1.46 3.38 -0.61 -3.49 115.31 114.60 1lkj h LEU 76 Ca 0.08 -0.71 0.00 0.00 0.09 0.00 0.00 57.88 57.35 1lkj h LEU 76 Cb 0.69 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 41.23 1lkj h LEU 76 CO 0.05 1.28 -1.00 1.17 0.09 0.00 0.00 178.44 180.03 1lkj n LYS 77 N -4.13 -2.24 -0.02 1.13 3.00 0.27 -4.98 118.16 111.20 1lkj n LYS 77 Ca -0.09 2.00 -0.03 0.00 -0.00 0.00 0.00 58.31 60.18 1lkj n LYS 77 Cb 0.70 -3.56 -0.02 0.00 0.00 0.00 0.00 35.03 32.14 1lkj n LYS 77 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.40 177.83 1lkj n SER 78 N 1.01 3.72 -0.17 3.14 7.64 -1.26 -5.08 113.62 122.61 1lkj n SER 78 Ca -0.01 -0.02 0.00 0.00 1.01 0.00 0.00 58.87 59.85 1lkj n SER 78 Cb 0.22 0.08 0.00 0.00 -1.01 0.00 0.00 64.21 63.50 1lkj n SER 78 CO 0.00 0.00 0.00 -0.46 -3.01 0.00 0.00 175.04 171.57 1lkj n ASN 79 N -2.53 1.52 -3.62 6.43 6.94 -1.26 -4.91 115.26 117.83 1lkj n ASN 79 Ca -0.08 -0.10 -0.16 0.00 -0.02 0.00 0.00 54.58 54.22 1lkj n ASN 79 Cb 0.60 0.00 -0.07 0.00 -2.36 0.00 0.00 39.78 37.95 1lkj n ASN 79 CO 0.00 0.00 0.00 -0.62 -1.03 0.00 0.00 177.26 175.61 1lkj s ASP 80 N 0.80 -0.52 0.24 0.53 -1.08 -1.26 -5.04 116.67 110.35 1lkj s ASP 80 Ca 0.00 0.62 0.13 0.00 -0.52 0.00 0.00 52.55 52.78 1lkj s ASP 80 Cb 0.00 0.60 0.03 0.00 -1.46 0.00 0.00 42.92 42.08 1lkj s ASP 80 CO 0.00 -0.49 1.42 0.28 0.52 0.00 0.00 175.17 176.90 1lkj h SER 81 N 3.66 0.00 0.64 -0.34 0.02 -2.02 -3.23 113.55 112.28 1lkj h SER 81 Ca -0.28 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 60.64 1lkj h SER 81 Cb 1.16 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.70 1lkj h SER 81 CO 0.35 0.65 -0.32 -0.08 -1.14 0.00 0.00 176.83 176.28 1lkj h GLU 82 N 0.00 -0.85 -0.72 3.45 4.57 -1.98 -1.67 114.58 117.38 1lkj h GLU 82 Ca -0.01 0.06 0.04 0.00 -1.18 0.00 0.00 59.36 58.27 1lkj h GLU 82 Cb 1.47 0.19 -0.04 0.00 -0.16 0.00 0.00 28.75 30.21 1lkj h GLU 82 CO 0.08 -0.57 0.48 1.96 -1.18 0.00 0.00 179.01 179.78 1lkj h GLN 83 N -0.89 0.83 0.00 1.92 4.20 -2.00 -0.70 115.11 118.48 1lkj h GLN 83 Ca -0.09 -0.05 -0.04 0.00 0.06 0.00 0.00 58.65 58.53 1lkj h GLN 83 Cb 0.69 -0.19 -0.01 0.00 0.30 0.00 0.00 27.48 28.27 1lkj h GLN 83 CO 0.13 0.55 -0.19 0.93 -0.67 0.00 0.00 178.83 179.58 1lkj h GLU 84 N 0.86 0.00 -0.02 1.46 4.39 -1.49 -1.68 114.58 118.09 1lkj h GLU 84 Ca 0.29 0.00 -0.04 0.00 0.34 0.00 0.00 59.36 59.95 1lkj h GLU 84 Cb 0.09 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.74 1lkj h GLU 84 CO -0.09 0.19 -0.15 -0.07 -1.16 0.00 0.00 179.01 177.73 1lkj h LEU 85 N 0.00 0.18 -1.93 1.33 3.38 -0.19 -2.39 115.31 115.69 1lkj h LEU 85 Ca -0.00 -0.68 -0.02 0.00 0.09 0.00 0.00 57.88 57.26 1lkj h LEU 85 Cb 0.34 -0.05 -0.00 0.00 0.09 0.00 0.00 40.66 41.03 1lkj h LEU 85 CO 0.02 0.83 -0.11 -0.07 0.09 0.00 0.00 178.44 179.21 1lkj h LEU 86 N -0.46 0.00 -0.01 1.67 3.38 -1.26 -2.14 115.31 116.49 1lkj h LEU 86 Ca -0.01 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 57.92 1lkj h LEU 86 Cb 0.84 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.59 1lkj h LEU 86 CO 0.03 0.11 -0.15 -0.08 0.09 0.00 0.00 178.44 178.45 1lkj h GLU 87 N 0.00 0.11 -0.08 1.13 4.57 -1.27 -2.22 114.58 116.81 1lkj h GLU 87 Ca -0.00 -0.11 0.00 0.00 -1.18 0.00 0.00 59.36 58.07 1lkj h GLU 87 Cb 0.25 0.03 -0.00 0.00 -0.16 0.00 0.00 28.75 28.86 1lkj h GLU 87 CO 0.01 0.85 0.06 0.00 -1.18 0.00 0.00 179.01 178.75 1lkj h ALA 88 N 0.26 0.11 -0.44 2.92 0.00 -1.20 -2.27 119.26 118.63 1lkj h ALA 88 Ca -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.86 1lkj h ALA 88 Cb 0.90 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.63 1lkj h ALA 88 CO 0.03 -0.40 0.16 0.74 0.00 0.00 0.00 179.25 179.78 1lkj h PHE 89 N 0.11 0.64 -0.33 0.00 0.04 -1.50 -1.93 116.94 113.98 1lkj h PHE 89 Ca 0.03 -0.03 -0.04 0.00 2.80 0.00 0.00 57.97 60.74 1lkj h PHE 89 Cb -0.01 -0.20 -0.02 0.00 2.20 0.00 0.00 35.95 37.93 1lkj h PHE 89 CO -0.07 0.51 0.05 -0.22 -0.60 0.00 0.00 178.31 177.98 1lkj h LYS 90 N 0.63 0.48 0.00 1.51 3.64 -0.86 -2.30 116.57 119.67 1lkj h LYS 90 Ca 0.15 -0.08 -0.16 0.00 -1.27 0.00 0.00 60.65 59.29 1lkj h LYS 90 Cb 0.15 -0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 31.87 1lkj h LYS 90 CO -0.01 0.47 -0.80 0.28 -2.27 0.00 0.00 179.45 177.13 1lkj h VAL 91 N 0.47 1.29 0.00 2.00 2.07 -0.84 -3.22 116.25 118.03 1lkj h VAL 91 Ca 0.11 -2.84 0.00 0.00 0.82 0.00 0.00 66.70 64.79 1lkj h VAL 91 Cb 0.24 2.63 0.00 0.00 -1.52 0.00 0.00 31.29 32.64 1lkj h VAL 91 CO 0.00 0.74 -0.00 0.49 0.02 0.00 0.00 177.57 178.82 1lkj n PHE 92 N -3.28 0.08 -0.00 1.57 3.01 -0.81 -4.85 117.46 113.18 1lkj n PHE 92 Ca 0.00 0.02 0.00 0.00 1.01 0.00 0.00 57.45 58.49 1lkj n PHE 92 Cb 0.85 -0.54 0.00 0.00 -0.01 0.00 0.00 39.48 39.78 1lkj n PHE 92 CO 0.00 0.00 0.00 -0.40 1.01 0.00 0.00 176.76 177.37 1lkj n ASP 93 N -1.56 -0.98 0.09 4.37 5.75 -0.92 -4.88 116.55 118.41 1lkj n ASP 93 Ca 0.07 -0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.85 1lkj n ASP 93 Cb 0.35 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.44 1lkj n ASP 93 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 1lkj n LYS 94 N -0.98 0.00 0.00 0.11 4.76 -1.26 -5.03 118.16 115.76 1lkj n LYS 94 Ca 0.00 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 1lkj n LYS 94 Cb 0.00 -0.26 0.00 0.00 -1.84 0.00 0.00 35.03 32.93 1lkj n LYS 94 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 1lkj n ASN 95 N -3.46 0.00 0.00 4.39 4.13 -1.26 -5.05 115.26 114.01 1lkj n ASN 95 Ca 0.00 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.26 1lkj n ASN 95 Cb 0.01 -0.29 0.00 0.00 -1.54 0.00 0.00 39.78 37.97 1lkj n ASN 95 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1lkj n GLY 96 N 1.93 -0.38 3.72 7.41 0.00 -1.26 -5.09 105.19 111.51 1lkj n GLY 96 Ca 0.00 0.04 -0.42 0.00 0.00 0.00 0.00 46.02 45.64 1lkj n GLY 96 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1lkj s ASP 97 N -3.25 6.47 -0.86 1.61 1.11 -1.26 -4.83 116.67 115.65 1lkj s ASP 97 Ca 0.00 2.76 -0.26 0.00 0.18 0.00 0.00 52.55 55.23 1lkj s ASP 97 Cb 0.00 -2.60 -0.12 0.00 1.07 0.00 0.00 42.92 41.28 1lkj s ASP 97 CO 0.00 -0.91 2.24 -0.83 1.18 0.00 0.00 175.17 176.85 1lkj s GLY 98 N 1.17 -0.53 -0.26 0.21 0.00 -1.26 -4.64 107.32 102.01 1lkj s GLY 98 Ca 0.73 -1.10 -0.03 0.00 0.00 0.00 0.00 44.72 44.31 1lkj s GLY 98 CO 0.32 4.00 0.10 1.08 0.00 0.00 0.00 173.10 178.60 1lkj s LEU 99 N 13.54 1.10 0.26 0.66 1.43 -1.26 -2.87 118.68 131.54 1lkj s LEU 99 Ca 0.84 -1.19 0.12 0.00 -1.03 0.00 0.00 54.13 52.87 1lkj s LEU 99 Cb -0.10 -0.52 -0.05 0.00 0.03 0.00 0.00 46.19 45.55 1lkj s LEU 99 CO 0.06 -0.39 -0.20 0.27 0.23 0.00 0.00 176.35 176.32 1lkj s ILE 100 N 1.93 2.49 0.62 -0.59 -4.36 -0.78 -4.59 121.20 115.91 1lkj s ILE 100 Ca 0.06 -2.31 -0.11 0.00 -0.26 0.00 0.00 60.65 58.03 1lkj s ILE 100 Cb -0.17 -2.28 -0.04 0.00 1.25 0.00 0.00 42.46 41.23 1lkj s ILE 100 CO -0.24 -0.34 1.03 -0.55 0.24 0.00 0.00 174.94 175.08 1lkj s SER 101 N -3.33 6.20 0.52 4.36 0.15 -1.26 0.19 113.70 120.52 1lkj s SER 101 Ca 0.28 1.41 0.25 0.00 0.70 0.00 0.00 55.95 58.59 1lkj s SER 101 Cb -0.06 -2.45 1.38 0.00 -1.71 0.00 0.00 66.02 63.19 1lkj s SER 101 CO 0.14 -0.89 1.98 0.00 1.20 0.00 0.00 173.24 175.67 1lkj h ALA 102 N -0.33 2.51 0.27 5.45 0.00 -1.94 -1.02 119.26 124.20 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 1.19 0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.02 1lkj h ALA 102 CO 0.62 -0.68 -0.13 0.00 0.00 0.00 0.00 179.25 179.06 1lkj h ALA 103 N 1.71 -0.37 -0.21 0.00 0.00 -1.94 -0.84 119.26 117.62 1lkj h ALA 103 Ca 0.28 -0.18 -0.02 0.00 0.00 0.00 0.00 54.91 54.98 1lkj h ALA 103 Cb 1.07 0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.99 1lkj h ALA 103 CO -0.01 -0.54 0.03 0.93 0.00 0.00 0.00 179.25 179.66 1lkj h GLU 104 N -0.71 0.30 -0.30 0.00 5.08 -1.74 -2.27 114.58 114.93 1lkj h GLU 104 Ca -0.04 -0.04 -0.11 0.00 -1.00 0.00 0.00 59.36 58.17 1lkj h GLU 104 Cb 0.48 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.67 1lkj h GLU 104 CO 0.06 0.30 -0.24 1.25 -1.00 0.00 0.00 179.01 179.38 1lkj h LEU 105 N 0.29 0.73 -0.75 1.33 5.85 -1.09 -2.33 115.31 119.34 1lkj h LEU 105 Ca 0.07 -0.45 -0.03 0.00 0.84 0.00 0.00 57.88 58.31 1lkj h LEU 105 Cb 0.15 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 40.95 1lkj h LEU 105 CO -0.00 1.03 0.36 0.50 -0.34 0.00 0.00 178.44 179.99 1lkj h LYS 106 N 0.44 1.09 -0.18 1.25 3.64 -0.68 0.22 116.57 122.36 1lkj h LYS 106 Ca 0.06 -0.16 -0.08 0.00 -1.27 0.00 0.00 60.65 59.20 1lkj h LYS 106 Cb 0.80 -0.19 -0.01 0.00 -0.41 0.00 0.00 32.23 32.41 1lkj h LYS 106 CO 0.06 0.85 -0.22 1.25 -2.27 0.00 0.00 179.45 179.13 1lkj h HIS 107 N 1.06 0.35 0.24 1.91 2.76 -1.36 -1.55 115.15 118.55 1lkj h HIS 107 Ca 0.26 -0.06 -0.31 0.00 -2.20 0.00 0.00 60.37 58.06 1lkj h HIS 107 Cb 0.13 -0.09 0.04 0.00 1.55 0.00 0.00 27.41 29.03 1lkj h HIS 107 CO 0.01 0.53 -1.36 0.28 -1.30 0.00 0.00 177.93 176.09 1lkj h VAL 108 N 0.30 1.32 -0.08 5.26 2.07 -0.85 -2.53 116.25 121.74 1lkj h VAL 108 Ca 0.05 -2.67 -0.07 0.00 0.82 0.00 0.00 66.70 64.84 1lkj h VAL 108 Cb 0.56 3.07 -0.01 0.00 -1.52 0.00 0.00 31.29 33.39 1lkj h VAL 108 CO 0.04 0.79 -0.25 0.25 0.02 0.00 0.00 177.57 178.42 1lkj h LEU 109 N 0.05 0.14 0.20 2.57 6.46 -0.46 -2.74 115.31 121.53 1lkj h LEU 109 Ca -0.24 -0.04 -0.31 0.00 -0.12 0.00 0.00 57.88 57.17 1lkj h LEU 109 Cb 2.08 -0.04 0.02 0.00 -0.73 0.00 0.00 40.66 41.99 1lkj h LEU 109 CO 0.26 0.40 -1.39 0.74 -0.62 0.00 0.00 178.44 177.82 1lkj h THR 110 N 0.13 1.37 -0.50 1.05 2.02 -1.35 -3.29 112.91 112.33 1lkj h THR 110 Ca 0.02 -2.85 -0.01 0.00 0.77 0.00 0.00 66.41 64.34 1lkj h THR 110 Cb 0.52 3.00 -0.02 0.00 -1.74 0.00 0.00 68.15 69.90 1lkj h THR 110 CO 0.04 0.85 0.27 -1.28 0.37 0.00 0.00 175.52 175.76 1lkj h SER 111 N 0.12 0.61 0.33 4.18 0.87 -1.27 -1.40 113.55 116.98 1lkj h SER 111 Ca -0.21 -0.04 -0.05 0.00 -1.23 0.00 0.00 61.79 60.26 1lkj h SER 111 Cb 2.09 -0.15 -0.01 0.00 -0.44 0.00 0.00 62.40 63.89 1lkj h SER 111 CO 0.24 0.50 -0.23 0.40 -0.53 0.00 0.00 176.83 177.21 1lkj h ILE 112 N 0.70 0.99 -2.31 2.23 2.04 -1.56 -3.46 117.51 116.14 1lkj h ILE 112 Ca 0.18 -0.85 -0.15 0.00 1.00 0.00 0.00 64.86 65.04 1lkj h ILE 112 Cb 0.03 1.48 0.03 0.00 -0.74 0.00 0.00 36.82 37.62 1lkj h ILE 112 CO -0.03 0.23 -0.24 0.61 0.00 0.00 0.00 178.15 178.72 1lkj n GLY 113 N -0.68 0.29 3.39 5.37 0.00 -0.53 -5.01 105.19 108.03 1lkj n GLY 113 Ca -0.02 -0.40 -0.30 0.00 0.00 0.00 0.00 46.02 45.31 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 -5.17 -2.18 -0.64 1.61 0.41 -1.26 -4.86 118.70 106.62 1lkj s GLU 114 Ca 0.16 0.29 -0.04 0.00 -0.41 0.00 0.00 54.97 54.96 1lkj s GLU 114 Cb -0.07 -1.45 0.06 0.00 -1.78 0.00 0.00 34.13 30.89 1lkj s GLU 114 CO 0.19 -4.42 2.71 1.63 -0.49 0.00 0.00 175.26 174.89 1lkj n LYS 115 N -5.33 2.89 -4.11 1.61 5.02 -1.26 -4.87 118.16 112.11 1lkj n LYS 115 Ca 0.10 -2.56 -0.18 0.00 -2.02 0.00 0.00 58.31 53.64 1lkj n LYS 115 Cb 0.58 -2.25 -0.16 0.00 -0.02 0.00 0.00 35.03 33.18 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 -2.10 1.40 0.00 -0.35 1.43 -1.26 -5.14 118.68 112.66 1lkj s LEU 116 Ca 0.58 -0.10 0.00 0.00 -1.03 0.00 0.00 54.13 53.59 1lkj s LEU 116 Cb 0.34 -0.36 0.00 0.00 0.03 0.00 0.00 46.19 46.20 1lkj s LEU 116 CO -0.19 -0.04 0.00 0.35 0.23 0.00 0.00 176.35 176.70 1lkj n THR 117 N 3.88 0.00 0.06 5.49 -2.24 -1.26 -4.90 114.28 115.31 1lkj n THR 117 Ca -0.24 0.00 -0.10 0.00 -2.27 0.00 0.00 64.05 61.43 1lkj n THR 117 Cb 0.52 -1.75 0.01 0.00 -2.10 0.00 0.00 70.33 67.00 1lkj n THR 117 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 1lkj h ASP 118 N 0.00 0.46 -0.54 3.42 3.32 -2.01 -3.08 116.42 117.99 1lkj h ASP 118 Ca 0.00 -0.33 -0.05 0.00 0.02 0.00 0.00 57.03 56.68 1lkj h ASP 118 Cb 0.00 -0.14 -0.03 0.00 0.22 0.00 0.00 39.33 39.38 1lkj h ASP 118 CO 0.00 1.09 0.18 0.00 -1.72 0.00 0.00 179.24 178.79 1lkj h ALA 119 N 0.90 1.22 0.05 3.45 0.00 -2.00 -1.94 119.26 120.93 1lkj h ALA 119 Ca -0.04 -0.19 -0.00 0.00 0.00 0.00 0.00 54.91 54.67 1lkj h ALA 119 Cb 1.39 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.95 1lkj h ALA 119 CO 0.14 0.55 -0.02 0.93 0.00 0.00 0.00 179.25 180.84 1lkj h GLU 120 N 0.86 -0.06 0.00 0.00 4.39 -1.92 -2.65 114.58 115.20 1lkj h GLU 120 Ca 0.19 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.90 1lkj h GLU 120 Cb 0.25 0.01 -0.00 0.00 -0.10 0.00 0.00 28.75 28.91 1lkj h GLU 120 CO -0.01 0.27 -0.00 0.28 -1.16 0.00 0.00 179.01 178.38 1lkj h VAL 121 N -0.39 0.73 -0.07 3.13 2.07 -1.44 -2.22 116.25 118.05 1lkj h VAL 121 Ca -0.01 -0.02 -0.02 0.00 0.82 0.00 0.00 66.70 67.47 1lkj h VAL 121 Cb 0.35 1.01 -0.00 0.00 -1.52 0.00 0.00 31.29 31.13 1lkj h VAL 121 CO 0.01 0.00 -0.05 0.44 0.02 0.00 0.00 177.57 178.00 1lkj h ASP 122 N 0.00 0.16 0.34 0.57 3.32 -1.08 -1.74 116.42 117.99 1lkj h ASP 122 Ca -0.00 -0.44 -0.04 0.00 0.02 0.00 0.00 57.03 56.57 1lkj h ASP 122 Cb 0.01 -0.05 -0.01 0.00 0.22 0.00 0.00 39.33 39.51 1lkj h ASP 122 CO 0.00 0.57 -0.18 0.44 -1.72 0.00 0.00 179.24 178.35 1lkj h ASP 123 N -0.24 0.00 1.11 6.45 3.32 -1.10 -2.23 116.42 123.73 1lkj h ASP 123 Ca 0.01 0.00 -0.16 0.00 0.02 0.00 0.00 57.03 56.91 1lkj h ASP 123 Cb 0.52 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.04 1lkj h ASP 123 CO 0.01 0.18 -0.76 -0.03 -1.72 0.00 0.00 179.24 176.93 1lkj h MET 124 N 0.00 0.00 -0.06 3.56 4.05 -1.27 -3.16 114.93 118.04 1lkj h MET 124 Ca -0.00 0.00 -0.23 0.00 -0.28 0.00 0.00 59.70 59.19 1lkj h MET 124 Cb 0.40 0.00 0.01 0.00 -0.80 0.00 0.00 31.60 31.21 1lkj h MET 124 CO 0.02 0.76 -0.89 -0.07 0.23 0.00 0.00 176.91 176.96 1lkj h LEU 125 N 0.00 0.77 -1.12 3.39 3.38 -0.72 -1.68 115.31 119.33 1lkj h LEU 125 Ca -0.01 -0.56 -0.07 0.00 0.09 0.00 0.00 57.88 57.33 1lkj h LEU 125 Cb 1.51 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 42.02 1lkj h LEU 125 CO 0.10 1.35 -0.12 0.03 0.09 0.00 0.00 178.44 179.89 1lkj h ARG 126 N 0.39 0.48 0.24 1.13 3.08 -1.53 0.78 114.38 118.95 1lkj h ARG 126 Ca -0.08 -0.13 -0.33 0.00 0.07 0.00 0.00 59.98 59.51 1lkj h ARG 126 Cb 1.52 -0.05 0.04 0.00 0.08 0.00 0.00 29.97 31.55 1lkj h ARG 126 CO 0.17 0.60 -1.47 0.93 -1.07 0.00 0.00 179.97 179.13 1lkj h GLU 127 N 0.45 0.51 0.00 0.04 3.07 -1.54 -3.38 114.58 113.74 1lkj h GLU 127 Ca 0.08 -0.88 -0.01 0.00 -0.50 0.00 0.00 59.36 58.05 1lkj h GLU 127 Cb 0.47 0.33 -0.00 0.00 -0.84 0.00 0.00 28.75 28.71 1lkj h GLU 127 CO 0.03 1.42 -0.07 0.28 -1.40 0.00 0.00 179.01 179.27 1lkj h VAL 128 N 0.14 1.51 -2.80 3.13 2.07 -1.17 -3.43 116.25 115.69 1lkj h VAL 128 Ca -0.25 -2.16 -0.56 0.00 0.82 0.00 0.00 66.70 64.55 1lkj h VAL 128 Cb 2.15 2.87 -0.03 0.00 -1.52 0.00 0.00 31.29 34.77 1lkj h VAL 128 CO 0.27 0.51 1.11 -0.55 0.02 0.00 0.00 177.57 178.93 1lkj s SER 129 N -6.16 6.43 -0.32 0.57 0.15 0.27 -4.87 113.70 109.77 1lkj s SER 129 Ca -0.17 1.61 0.08 0.00 0.70 0.00 0.00 55.95 58.17 1lkj s SER 129 Cb -0.02 -2.53 0.57 0.00 -1.71 0.00 0.00 66.02 62.32 1lkj s SER 129 CO 0.59 -1.22 1.60 -0.90 1.20 0.00 0.00 173.24 174.51 1lkj n ASP 130 N 8.28 3.08 -1.43 5.45 5.75 -1.26 -4.66 116.55 131.77 1lkj n ASP 130 Ca 0.18 -3.63 -0.01 0.00 -0.01 0.00 0.00 54.79 51.33 1lkj n ASP 130 Cb 0.45 -0.69 0.00 0.00 -1.03 0.00 0.00 41.12 39.86 1lkj n ASP 130 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1lkj n GLY 131 N -1.01 0.71 0.62 6.12 0.00 -1.26 -5.01 105.19 105.36 1lkj n GLY 131 Ca 0.39 -0.31 0.00 0.00 0.00 0.00 0.00 46.02 46.10 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 -1.42 1.44 0.00 1.61 2.88 -1.26 -5.09 113.62 111.78 1lkj n SER 132 Ca -0.01 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.53 1lkj n SER 132 Cb 0.51 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.97 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 2.70 2.66 3.93 0.46 0.00 -1.26 -5.08 105.19 108.59 1lkj n GLY 133 Ca 0.00 -0.67 -0.27 0.00 0.00 0.00 0.00 46.02 45.08 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 3.54 0.05 1.61 8.01 -1.26 -4.13 118.70 126.52 1lkj s GLU 134 Ca 0.00 -0.28 0.07 0.00 0.01 0.00 0.00 54.97 54.76 1lkj s GLU 134 Cb 0.00 -2.77 -0.03 0.00 -4.31 0.00 0.00 34.13 27.02 1lkj s GLU 134 CO 0.00 0.32 -0.19 0.42 0.01 0.00 0.00 175.26 175.82 1lkj s ILE 135 N -2.00 1.54 -0.08 -1.63 1.01 0.13 -4.92 121.20 115.25 1lkj s ILE 135 Ca 0.40 -1.21 -0.30 0.00 0.00 0.00 0.00 60.65 59.54 1lkj s ILE 135 Cb -0.11 -1.36 -0.02 0.00 0.01 0.00 0.00 42.46 40.99 1lkj s ILE 135 CO 0.30 0.11 0.99 0.21 0.00 0.00 0.00 174.94 176.55 1lkj s ASN 136 N -1.30 7.27 0.46 3.58 3.04 -1.26 -1.87 114.94 124.85 1lkj s ASN 136 Ca 0.06 1.56 0.31 0.00 0.04 0.00 0.00 52.86 54.83 1lkj s ASN 136 Cb -0.09 -2.56 1.35 0.00 -1.54 0.00 0.00 41.25 38.41 1lkj s ASN 136 CO 0.02 -0.39 1.92 0.16 -3.04 0.00 0.00 177.10 175.77 1lkj h ILE 137 N 5.01 0.00 -0.28 -5.21 3.07 -1.89 -2.97 117.51 115.24 1lkj h ILE 137 Ca -0.34 -0.34 -0.10 0.00 1.55 0.00 0.00 64.86 65.63 1lkj h ILE 137 Cb 1.17 1.23 -0.01 0.00 -0.27 0.00 0.00 36.82 38.94 1lkj h ILE 137 CO 0.82 0.00 -0.21 -0.61 -1.05 0.00 0.00 178.15 177.10 1lkj h GLN 138 N 0.00 0.64 -0.30 0.16 4.15 -1.91 -1.23 115.11 116.63 1lkj h GLN 138 Ca 0.00 -0.31 -0.09 0.00 0.77 0.00 0.00 58.65 59.01 1lkj h GLN 138 Cb 0.38 -0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.07 1lkj h GLN 138 CO 0.00 0.91 -0.17 1.96 -1.93 0.00 0.00 178.83 179.60 1lkj h GLN 139 N 0.37 0.64 -0.55 1.69 4.20 -1.94 -2.49 115.11 117.04 1lkj h GLN 139 Ca 0.05 -0.29 -0.05 0.00 0.06 0.00 0.00 58.65 58.42 1lkj h GLN 139 Cb 0.76 -0.01 -0.02 0.00 0.30 0.00 0.00 27.48 28.51 1lkj h GLN 139 CO 0.06 0.88 0.15 0.35 -0.67 0.00 0.00 178.83 179.60 1lkj h PHE 140 N 0.39 0.90 -0.61 2.96 3.04 -1.56 -2.13 116.94 119.93 1lkj h PHE 140 Ca 0.06 -0.10 -0.01 0.00 3.98 0.00 0.00 57.97 61.90 1lkj h PHE 140 Cb 0.71 -0.26 -0.03 0.00 2.56 0.00 0.00 35.95 38.93 1lkj h PHE 140 CO 0.06 0.77 0.33 0.00 -2.02 0.00 0.00 178.31 177.45 1lkj h ALA 141 N 1.02 1.43 -0.08 2.41 0.00 -1.18 -1.91 119.26 120.95 1lkj h ALA 141 Ca 0.17 -0.10 -0.13 0.00 0.00 0.00 0.00 54.91 54.86 1lkj h ALA 141 Cb 0.31 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 1lkj h ALA 141 CO -0.00 0.47 -0.52 0.00 0.00 0.00 0.00 179.25 179.20 1lkj h ALA 142 N 1.51 0.98 -0.02 0.00 0.00 -1.10 -2.77 119.26 117.86 1lkj h ALA 142 Ca 0.22 -0.48 -0.11 0.00 0.00 0.00 0.00 54.91 54.53 1lkj h ALA 142 Cb 0.03 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.72 1lkj h ALA 142 CO -0.03 0.67 -0.51 -0.07 0.00 0.00 0.00 179.25 179.30 1lkj h LEU 143 N 0.18 0.06 -0.01 0.00 3.38 -0.70 -2.76 115.31 115.45 1lkj h LEU 143 Ca 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 57.88 57.95 1lkj h LEU 143 Cb 0.97 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 41.70 1lkj h LEU 143 CO 0.08 0.56 0.00 -0.07 0.09 0.00 0.00 178.44 179.10 1lkj h LEU 144 N 0.04 0.00 -1.88 1.67 3.38 -1.23 -3.24 115.31 114.05 1lkj h LEU 144 Ca -0.00 0.00 0.02 0.00 0.09 0.00 0.00 57.88 57.99 1lkj h LEU 144 Cb 0.91 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.65 1lkj h LEU 144 CO 0.07 0.00 0.12 0.28 0.09 0.00 0.00 178.44 179.00 1lkj h SER 145 N 0.00 0.14 0.00 -0.43 0.02 -1.21 -3.51 113.55 108.55 1lkj h SER 145 Ca 0.00 -0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1lkj h SER 145 Cb 0.91 -0.03 0.00 0.00 0.14 0.00 0.00 62.40 63.42 1lkj h SER 145 CO 0.00 0.10 0.00 2.29 -1.14 0.00 0.00 176.83 178.08