#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kjg n SER 2 N 0.00 0.53 -4.28 7.83 7.64 -1.26 -4.94 113.62 119.13 2kjg n SER 2 Ca 0.00 -1.55 -0.38 0.00 1.01 0.00 0.00 58.87 57.95 2kjg n SER 2 Cb 0.00 -0.52 -0.03 0.00 -1.01 0.00 0.00 64.21 62.65 2kjg n SER 2 CO 0.00 0.00 0.00 2.30 -3.01 0.00 0.00 175.04 174.33 2kjg n ILE 3 N -2.70 2.81 1.48 0.44 -5.35 -1.26 -4.66 119.36 110.12 2kjg n ILE 3 Ca 0.11 -2.78 0.15 0.00 -0.27 0.00 0.00 62.75 59.95 2kjg n ILE 3 Cb 0.38 -2.32 0.75 0.00 -1.74 0.00 0.00 39.64 36.71 2kjg n ILE 3 CO 0.00 0.00 0.00 0.18 -1.76 0.00 0.00 176.55 174.97 2kjg n LEU 4 N 9.94 0.08 0.28 7.28 4.77 -1.26 -2.98 117.00 135.11 2kjg n LEU 4 Ca 0.48 0.21 0.14 0.00 -0.03 0.00 0.00 56.01 56.82 2kjg n LEU 4 Cb 0.44 -0.24 0.84 0.00 -2.33 0.00 0.00 43.42 42.13 2kjg n LEU 4 CO 0.81 0.01 1.06 -0.33 -1.33 0.00 0.00 177.39 177.61 2kjg h GLU 5 N 0.09 0.00 -5.50 3.23 3.07 -2.02 -3.42 114.58 110.03 2kjg h GLU 5 Ca 0.00 0.00 -0.60 0.00 -0.50 0.00 0.00 59.36 58.26 2kjg h GLU 5 Cb 0.27 0.00 -0.11 0.00 -0.84 0.00 0.00 28.75 28.07 2kjg h GLU 5 CO 0.00 0.06 -0.13 0.34 -1.40 0.00 0.00 179.01 177.88 2kjg s ASP 6 N -6.10 6.51 0.35 1.42 -1.08 -1.16 -4.96 116.67 111.64 2kjg s ASP 6 Ca -0.04 0.61 0.04 0.00 -0.52 0.00 0.00 52.55 52.64 2kjg s ASP 6 Cb 0.14 -2.26 0.64 0.00 -1.46 0.00 0.00 42.92 39.97 2kjg s ASP 6 CO 0.56 -0.12 1.91 -0.65 0.52 0.00 0.00 175.17 177.39 2kjg h PRO 7 N 7.37 0.57 0.00 4.34 0.11 -1.91 -2.35 132.00 140.12 2kjg h PRO 7 Ca -0.35 -0.10 -0.19 0.00 0.11 0.00 0.00 66.00 65.47 2kjg h PRO 7 Cb 1.16 -0.09 -0.03 0.00 0.11 0.00 0.00 31.00 32.15 2kjg h PRO 7 CO 0.73 0.53 -0.89 0.93 -0.21 0.00 0.00 178.00 179.09 2kjg h GLU 8 N 0.55 0.01 -0.53 1.05 4.39 -1.96 -2.45 114.58 115.64 2kjg h GLU 8 Ca 0.13 -0.01 -0.10 0.00 0.34 0.00 0.00 59.36 59.72 2kjg h GLU 8 Cb 0.23 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 28.87 2kjg h GLU 8 CO -0.00 0.89 -0.05 0.35 -1.16 0.00 0.00 179.01 179.03 2kjg h PHE 9 N 0.00 1.03 -0.16 4.33 3.57 -1.82 -2.12 116.94 121.77 2kjg h PHE 9 Ca -0.01 -0.18 -0.11 0.00 3.53 0.00 0.00 57.97 61.20 2kjg h PHE 9 Cb 1.57 -0.27 -0.01 0.00 2.79 0.00 0.00 35.95 40.03 2kjg h PHE 9 CO 0.00 0.95 -0.37 -0.24 -2.23 0.00 0.00 178.31 176.42 2kjg h VAL 10 N 0.86 1.30 -0.80 1.41 3.04 -1.38 -2.03 116.25 118.64 2kjg h VAL 10 Ca 0.15 -1.46 0.12 0.00 -1.01 0.00 0.00 66.70 64.50 2kjg h VAL 10 Cb 0.58 1.58 -0.06 0.00 -2.01 0.00 0.00 31.29 31.39 2kjg h VAL 10 CO 0.04 0.45 0.53 0.11 -1.01 0.00 0.00 177.57 177.68 2kjg h LYS 11 N 0.29 0.60 -0.40 4.17 1.79 -0.90 -0.46 116.57 121.66 2kjg h LYS 11 Ca 0.03 -0.04 -0.13 0.00 -2.18 0.00 0.00 60.65 58.34 2kjg h LYS 11 Cb 0.79 -0.14 -0.01 0.00 -1.58 0.00 0.00 32.23 31.29 2kjg h LYS 11 CO 0.06 0.40 -0.26 -0.07 -1.08 0.00 0.00 179.45 178.50 2kjg h LEU 12 N 0.62 0.87 -1.24 2.94 3.38 -0.83 0.18 115.31 121.23 2kjg h LEU 12 Ca 0.39 -0.34 -0.06 0.00 0.09 0.00 0.00 57.88 57.96 2kjg h LEU 12 Cb 0.64 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.14 2kjg h LEU 12 CO -0.15 1.08 -0.16 0.03 0.09 0.00 0.00 178.44 179.33 2kjg h ARG 13 N 0.72 0.33 0.00 1.13 2.47 -0.74 0.01 114.38 118.30 2kjg h ARG 13 Ca 0.09 -0.09 -0.08 0.00 -1.26 0.00 0.00 59.98 58.64 2kjg h ARG 13 Cb 0.80 -0.04 -0.01 0.00 -1.65 0.00 0.00 29.97 29.07 2kjg h ARG 13 CO 0.07 0.49 -0.39 1.96 0.56 0.00 0.00 179.97 182.65 2kjg h GLN 14 N 0.30 0.00 0.18 0.04 4.20 -0.82 -3.30 115.11 115.71 2kjg h GLN 14 Ca 0.06 0.00 -0.28 0.00 0.06 0.00 0.00 58.65 58.49 2kjg h GLN 14 Cb 0.46 0.00 0.03 0.00 0.30 0.00 0.00 27.48 28.28 2kjg h GLN 14 CO 0.03 0.39 -1.21 0.35 -0.67 0.00 0.00 178.83 177.72 2kjg h PHE 15 N 0.00 0.87 -0.76 2.96 3.04 0.23 -3.50 116.94 119.78 2kjg h PHE 15 Ca -0.00 -0.60 0.05 0.00 3.98 0.00 0.00 57.97 61.40 2kjg h PHE 15 Cb 1.29 -0.05 -0.01 0.00 2.56 0.00 0.00 35.95 39.74 2kjg h PHE 15 CO 0.00 1.46 -0.07 1.63 -2.02 0.00 0.00 178.31 179.31 2kjg n LYS 16 N -3.87 -0.38 -2.81 1.11 5.02 -0.09 -4.56 118.16 112.58 2kjg n LYS 16 Ca -0.15 0.25 -0.43 0.00 -2.02 0.00 0.00 58.31 55.96 2kjg n LYS 16 Cb 0.98 -0.46 -0.01 0.00 -0.02 0.00 0.00 35.03 35.52 2kjg n LYS 16 CO 0.00 0.00 0.00 0.20 -0.52 0.00 0.00 177.40 177.08 2kjg s GLY 17 N -2.96 1.97 -0.08 0.72 0.00 -1.26 -4.68 107.32 101.03 2kjg s GLY 17 Ca 0.00 -2.98 0.17 0.00 0.00 0.00 0.00 44.72 41.91 2kjg s GLY 17 CO 0.00 2.28 1.53 0.28 0.00 0.00 0.00 173.10 177.19 2kjg n LYS 18 N 6.91 3.28 -4.46 2.90 5.02 -1.26 -4.92 118.16 125.63 2kjg n LYS 18 Ca 0.36 -2.52 -0.22 0.00 -2.02 0.00 0.00 58.31 53.90 2kjg n LYS 18 Cb 0.46 -1.78 -0.10 0.00 -0.02 0.00 0.00 35.03 33.59 2kjg n LYS 18 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 2kjg s VAL 19 N -1.69 1.82 -0.25 -0.18 -7.23 -1.26 -4.96 120.40 106.65 2kjg s VAL 19 Ca 0.45 -2.16 -0.29 0.00 -1.81 0.00 0.00 61.98 58.18 2kjg s VAL 19 Cb 0.28 -2.48 0.01 0.00 0.56 0.00 0.00 36.38 34.75 2kjg s VAL 19 CO 0.23 -0.29 1.11 0.21 -0.31 0.00 0.00 175.10 176.06 2kjg s ASN 20 N -3.48 6.99 0.39 4.85 3.84 -1.26 -4.90 114.94 121.37 2kjg s ASN 20 Ca 0.30 1.34 0.11 0.00 0.21 0.00 0.00 52.86 54.82 2kjg s ASN 20 Cb 0.03 -2.54 0.90 0.00 -0.55 0.00 0.00 41.25 39.09 2kjg s ASN 20 CO 0.13 -0.78 1.92 0.15 -2.79 0.00 0.00 177.10 175.74 2kjg h PHE 21 N 7.91 0.64 -0.02 0.43 3.57 -1.98 -0.50 116.94 127.00 2kjg h PHE 21 Ca -0.21 0.02 -0.16 0.00 3.53 0.00 0.00 57.97 61.14 2kjg h PHE 21 Cb 1.07 -0.21 -0.02 0.00 2.79 0.00 0.00 35.95 39.59 2kjg h PHE 21 CO 0.79 0.28 -0.74 -0.91 -2.23 0.00 0.00 178.31 175.50 2kjg h ASN 22 N 0.58 0.14 0.03 0.41 2.35 -1.99 -0.21 115.58 116.89 2kjg h ASN 22 Ca 0.36 -0.10 -0.22 0.00 -0.55 0.00 0.00 56.30 55.79 2kjg h ASN 22 Cb 0.62 -0.04 0.02 0.00 0.05 0.00 0.00 38.32 38.96 2kjg h ASN 22 CO -0.13 0.83 -0.89 0.25 -1.65 0.00 0.00 177.43 175.83 2kjg h LEU 23 N 0.08 0.73 -0.71 1.61 5.85 -1.66 -2.11 115.31 119.09 2kjg h LEU 23 Ca -0.02 -0.78 -0.01 0.00 0.84 0.00 0.00 57.88 57.91 2kjg h LEU 23 Cb 1.30 -0.23 -0.03 0.00 0.37 0.00 0.00 40.66 42.07 2kjg h LEU 23 CO 0.11 1.42 0.39 0.58 -0.34 0.00 0.00 178.44 180.60 2kjg h VAL 24 N 0.13 1.22 -0.64 1.05 2.07 -0.94 0.41 116.25 119.55 2kjg h VAL 24 Ca -0.12 -0.54 0.07 0.00 0.82 0.00 0.00 66.70 66.93 2kjg h VAL 24 Cb 1.58 0.27 -0.06 0.00 -1.52 0.00 0.00 31.29 31.57 2kjg h VAL 24 CO 0.17 0.24 0.32 -0.03 0.02 0.00 0.00 177.57 178.29 2kjg h MET 25 N 0.98 0.56 -0.51 1.57 1.85 -1.03 0.60 114.93 118.95 2kjg h MET 25 Ca 0.25 -0.03 -0.10 0.00 -0.61 0.00 0.00 59.70 59.20 2kjg h MET 25 Cb 0.03 -0.13 -0.02 0.00 0.43 0.00 0.00 31.60 31.92 2kjg h MET 25 CO -0.04 0.37 -0.09 0.37 -0.40 0.00 0.00 176.91 177.12 2kjg h GLN 26 N 0.57 0.96 0.01 0.39 4.15 -0.61 -0.39 115.11 120.19 2kjg h GLN 26 Ca 0.30 -0.35 0.02 0.00 0.77 0.00 0.00 58.65 59.39 2kjg h GLN 26 Cb 0.27 -0.06 -0.03 0.00 0.21 0.00 0.00 27.48 27.87 2kjg h GLN 26 CO -0.23 1.02 -0.14 0.82 -1.93 0.00 0.00 178.83 178.38 2kjg h ILE 27 N 0.83 0.67 -0.74 2.39 1.08 0.70 0.45 117.51 122.88 2kjg h ILE 27 Ca 0.13 0.00 -0.04 0.00 -0.39 0.00 0.00 64.86 64.56 2kjg h ILE 27 Cb 0.65 0.67 -0.03 0.00 -3.07 0.00 0.00 36.82 35.03 2kjg h ILE 27 CO 0.04 0.00 0.31 -0.07 -0.69 0.00 0.00 178.15 177.74 2kjg h LEU 28 N -0.23 1.02 -0.07 1.44 3.38 -0.86 -1.45 115.31 118.53 2kjg h LEU 28 Ca 0.04 -0.16 -0.01 0.00 0.09 0.00 0.00 57.88 57.84 2kjg h LEU 28 Cb 0.29 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 40.77 2kjg h LEU 28 CO -0.13 0.90 0.01 -0.78 0.09 0.00 0.00 178.44 178.54 2kjg h ASP 29 N 1.07 0.11 -0.71 -0.43 3.58 -0.63 -0.89 116.42 118.51 2kjg h ASP 29 Ca 0.25 -0.26 -0.00 0.00 0.42 0.00 0.00 57.03 57.43 2kjg h ASP 29 Cb 0.19 -0.03 -0.03 0.00 1.72 0.00 0.00 39.33 41.18 2kjg h ASP 29 CO -0.02 0.34 0.43 -0.08 -2.88 0.00 0.00 179.24 177.02 2kjg h GLU 30 N -0.13 0.97 -0.18 0.28 4.81 0.10 0.10 114.58 120.53 2kjg h GLU 30 Ca 0.02 -0.09 -0.20 0.00 -0.13 0.00 0.00 59.36 58.96 2kjg h GLU 30 Cb 0.28 -0.20 0.00 0.00 0.63 0.00 0.00 28.75 29.46 2kjg h GLU 30 CO 0.00 0.69 -0.69 -0.84 -0.73 0.00 0.00 179.01 177.44 2kjg h ILE 31 N 0.97 1.29 -0.11 2.32 3.07 -1.26 -2.92 117.51 120.86 2kjg h ILE 31 Ca 0.26 -1.91 -0.00 0.00 1.55 0.00 0.00 64.86 64.75 2kjg h ILE 31 Cb -0.02 1.88 -0.01 0.00 -0.27 0.00 0.00 36.82 38.40 2kjg h ILE 31 CO -0.05 0.61 0.06 -0.08 -1.05 0.00 0.00 178.15 177.64 2kjg h GLU 32 N 0.54 0.16 0.00 0.16 4.81 -0.44 0.29 114.58 120.09 2kjg h GLU 32 Ca -0.03 -0.02 -0.07 0.00 -0.13 0.00 0.00 59.36 59.11 2kjg h GLU 32 Cb 1.30 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 30.64 2kjg h GLU 32 CO 0.14 0.20 -0.35 1.37 -0.73 0.00 0.00 179.01 179.65 2kjg h LEU 33 N 0.07 0.00 -0.01 1.64 8.10 -1.10 0.20 115.31 124.21 2kjg h LEU 33 Ca 0.04 0.00 -0.18 0.00 0.11 0.00 0.00 57.88 57.85 2kjg h LEU 33 Cb 0.09 0.00 0.01 0.00 -0.44 0.00 0.00 40.66 40.33 2kjg h LEU 33 CO -0.01 0.35 -0.68 -0.78 -4.11 0.00 0.00 178.44 173.21 2kjg h ASP 34 N 0.00 0.61 0.68 0.17 3.58 -1.25 -3.36 116.42 116.85 2kjg h ASP 34 Ca -0.00 -0.75 -0.03 0.00 0.42 0.00 0.00 57.03 56.66 2kjg h ASP 34 Cb 0.76 -0.19 0.01 0.00 1.72 0.00 0.00 39.33 41.63 2kjg h ASP 34 CO 0.04 1.28 -0.33 0.25 -2.88 0.00 0.00 179.24 177.61 2kjg h LEU 35 N 0.00 -0.77 0.00 2.28 5.85 -0.23 -3.45 115.31 118.98 2kjg h LEU 35 Ca -0.08 0.02 0.00 0.00 0.84 0.00 0.00 57.88 58.66 2kjg h LEU 35 Cb 1.38 0.20 0.00 0.00 0.37 0.00 0.00 40.66 42.61 2kjg h LEU 35 CO 0.13 -0.39 0.00 -1.14 -0.34 0.00 0.00 178.44 176.71 2kjg n ARG 36 N -5.38 0.00 0.29 1.25 3.00 0.67 -1.04 116.66 115.44 2kjg n ARG 36 Ca -0.11 0.00 0.14 0.00 -0.00 0.00 0.00 57.85 57.87 2kjg n ARG 36 Cb 0.36 0.00 0.85 0.00 0.00 0.00 0.00 32.46 33.67 2kjg n ARG 36 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.63 178.41 2kjg h GLY 37 N 0.00 0.00 -3.91 5.14 0.00 -1.89 -3.48 103.07 98.94 2kjg h GLY 37 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 2kjg h GLY 37 CO 0.00 0.00 -0.41 1.44 0.00 0.00 0.00 176.54 177.57 2kjg n SER 38 N -3.90 -4.56 0.06 0.19 7.64 -0.21 -5.07 113.62 107.77 2kjg n SER 38 Ca -0.03 0.59 0.00 0.00 1.01 0.00 0.00 58.87 60.44 2kjg n SER 38 Cb 0.11 -2.85 0.00 0.00 -1.01 0.00 0.00 64.21 60.46 2kjg n SER 38 CO 0.00 0.00 0.00 -0.90 -3.01 0.00 0.00 175.04 171.13 2kjg n ASP 39 N 0.25 0.94 -3.78 6.43 5.75 -1.26 -4.99 116.55 119.89 2kjg n ASP 39 Ca 0.00 0.19 -0.29 0.00 -0.01 0.00 0.00 54.79 54.68 2kjg n ASP 39 Cb 0.01 -0.24 -0.13 0.00 -1.03 0.00 0.00 41.12 39.73 2kjg n ASP 39 CO 0.00 0.00 0.00 0.20 -0.11 0.00 0.00 177.20 177.29 2kjg s ASN 40 N -5.86 3.83 0.36 -1.12 0.01 -1.26 -4.94 114.94 105.96 2kjg s ASN 40 Ca 0.00 -2.84 0.15 0.00 -0.71 0.00 0.00 52.86 49.46 2kjg s ASN 40 Cb 0.00 -1.22 0.67 0.00 0.41 0.00 0.00 41.25 41.11 2kjg s ASN 40 CO 0.00 -0.24 1.76 -0.29 -1.51 0.00 0.00 177.10 176.82 2kjg h ILE 41 N 5.22 1.15 -0.92 0.60 2.10 -1.97 -2.74 117.51 120.96 2kjg h ILE 41 Ca -0.00 -1.52 0.08 0.00 1.08 0.00 0.00 64.86 64.50 2kjg h ILE 41 Cb 0.90 1.85 -0.06 0.00 -1.09 0.00 0.00 36.82 38.42 2kjg h ILE 41 CO 0.55 0.41 0.59 0.07 -1.08 0.00 0.00 178.15 178.70 2kjg h LYS 42 N 0.00 0.95 -0.32 2.19 2.10 -1.96 0.16 116.57 119.69 2kjg h LYS 42 Ca -0.00 -0.06 -0.12 0.00 -2.00 0.00 0.00 60.65 58.46 2kjg h LYS 42 Cb 0.82 -0.21 -0.01 0.00 -0.90 0.00 0.00 32.23 31.93 2kjg h LYS 42 CO 0.05 0.63 -0.29 1.15 -2.00 0.00 0.00 179.45 178.99 2kjg h THR 43 N 0.97 1.29 -0.72 0.07 2.02 -1.92 -2.11 112.91 112.53 2kjg h THR 43 Ca 0.41 -1.45 -0.03 0.00 0.77 0.00 0.00 66.41 66.12 2kjg h THR 43 Cb 0.32 1.50 -0.03 0.00 -1.74 0.00 0.00 68.15 68.20 2kjg h THR 43 CO -0.17 0.47 0.34 0.28 0.37 0.00 0.00 175.52 176.81 2kjg h SER 44 N 0.53 0.92 -0.26 4.18 0.02 -1.22 -2.47 113.55 115.25 2kjg h SER 44 Ca 0.05 -0.10 0.04 0.00 -0.84 0.00 0.00 61.79 60.94 2kjg h SER 44 Cb 0.86 -0.24 -0.04 0.00 0.14 0.00 0.00 62.40 63.13 2kjg h SER 44 CO 0.07 0.78 0.03 0.40 -1.14 0.00 0.00 176.83 176.98 2kjg h ILE 45 N 1.01 0.85 -0.51 3.27 1.08 -0.42 -3.01 117.51 119.78 2kjg h ILE 45 Ca 0.25 -0.04 0.09 0.00 -0.39 0.00 0.00 64.86 64.77 2kjg h ILE 45 Cb 0.11 0.72 -0.07 0.00 -3.07 0.00 0.00 36.82 34.51 2kjg h ILE 45 CO -0.03 0.02 0.08 0.40 -0.69 0.00 0.00 178.15 177.93 2kjg h ILE 46 N 0.12 0.68 0.32 -0.67 2.04 -0.91 0.33 117.51 119.42 2kjg h ILE 46 Ca 0.12 -0.07 -0.02 0.00 1.00 0.00 0.00 64.86 65.89 2kjg h ILE 46 Cb 0.14 0.45 0.00 0.00 -0.74 0.00 0.00 36.82 36.67 2kjg h ILE 46 CO -0.18 0.04 -0.16 1.88 0.00 0.00 0.00 178.15 179.73 2kjg h TYR 47 N 0.21 -0.40 -0.37 1.37 0.05 -1.40 -0.84 116.97 115.59 2kjg h TYR 47 Ca 0.26 -0.01 -0.04 0.00 0.05 0.00 0.00 58.73 58.99 2kjg h TYR 47 Cb 0.37 0.13 -0.01 0.00 1.01 0.00 0.00 36.73 38.22 2kjg h TYR 47 CO -0.25 -0.22 0.08 0.28 -1.05 0.00 0.00 178.16 177.01 2kjg h VAL 48 N -0.49 1.23 -0.74 -2.88 2.07 -1.41 -0.84 116.25 113.20 2kjg h VAL 48 Ca -0.04 -0.79 -0.05 0.00 0.82 0.00 0.00 66.70 66.64 2kjg h VAL 48 Cb 0.37 1.04 -0.03 0.00 -1.52 0.00 0.00 31.29 31.15 2kjg h VAL 48 CO 0.07 0.27 0.27 1.88 0.02 0.00 0.00 177.57 180.08 2kjg h TYR 49 N 0.45 1.14 0.00 1.57 -1.99 -0.88 -1.25 116.97 116.00 2kjg h TYR 49 Ca 0.11 -0.09 -0.03 0.00 2.00 0.00 0.00 58.73 60.73 2kjg h TYR 49 Cb 0.32 -0.34 -0.00 0.00 2.00 0.00 0.00 36.73 38.71 2kjg h TYR 49 CO 0.02 0.88 -0.12 1.03 -0.00 0.00 0.00 178.16 179.96 2kjg h SER 50 N 1.08 0.00 0.10 3.88 0.87 -0.73 -1.28 113.55 117.47 2kjg h SER 50 Ca 0.24 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.80 2kjg h SER 50 Cb 0.24 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.20 2kjg h SER 50 CO -0.02 0.12 -0.28 -0.24 -0.53 0.00 0.00 176.83 175.89 2kjg n SER 51 N -3.21 1.56 -2.50 6.23 2.88 -0.36 -4.11 113.62 114.12 2kjg n SER 51 Ca 0.01 -1.25 0.01 0.00 -1.33 0.00 0.00 58.87 56.31 2kjg n SER 51 Cb 0.43 0.22 0.04 0.00 -0.75 0.00 0.00 64.21 64.16 2kjg n SER 51 CO 0.00 0.00 0.00 1.41 -1.23 0.00 0.00 175.04 175.22 2kjg n HIS 52 N -0.20 0.88 -0.27 0.66 -0.00 -0.54 -4.99 115.22 110.77 2kjg n HIS 52 Ca 0.12 -1.72 0.09 0.00 -0.00 0.00 0.00 57.72 56.21 2kjg n HIS 52 Cb 0.41 -0.17 0.23 0.00 -0.00 0.00 0.00 29.99 30.45 2kjg n HIS 52 CO 0.00 0.00 0.00 -0.07 -0.00 0.00 0.00 176.34 176.27 2kjg h LEU 53 N 2.17 0.01 -0.11 2.41 3.38 -1.40 -2.88 115.31 118.89 2kjg h LEU 53 Ca -0.17 0.17 0.00 0.00 0.09 0.00 0.00 57.88 57.97 2kjg h LEU 53 Cb 1.43 0.23 -0.01 0.00 0.09 0.00 0.00 40.66 42.40 2kjg h LEU 53 CO 0.15 -0.08 0.07 -0.78 0.09 0.00 0.00 178.44 177.89 2kjg h ASP 54 N 0.25 0.12 0.01 -0.43 3.58 -1.94 0.35 116.42 118.37 2kjg h ASP 54 Ca 0.48 -0.01 -0.09 0.00 0.42 0.00 0.00 57.03 57.82 2kjg h ASP 54 Cb 0.88 -0.03 -0.01 0.00 1.72 0.00 0.00 39.33 41.88 2kjg h ASP 54 CO -0.57 0.09 -0.27 -0.08 -2.88 0.00 0.00 179.24 175.53 2kjg h GLU 55 N 0.14 0.41 -0.60 0.28 4.57 -1.91 -1.18 114.58 116.29 2kjg h GLU 55 Ca 0.04 -0.16 -0.05 0.00 -1.18 0.00 0.00 59.36 58.02 2kjg h GLU 55 Cb -0.01 -0.02 -0.03 0.00 -0.16 0.00 0.00 28.75 28.53 2kjg h GLU 55 CO -0.01 0.65 0.19 0.82 -1.18 0.00 0.00 179.01 179.49 2kjg h ILE 56 N 0.36 1.24 0.00 2.32 1.08 -1.25 -2.50 117.51 118.77 2kjg h ILE 56 Ca 0.05 -0.81 -0.00 0.00 -0.39 0.00 0.00 64.86 63.71 2kjg h ILE 56 Cb 0.67 0.64 0.00 0.00 -3.07 0.00 0.00 36.82 35.07 2kjg h ILE 56 CO 0.05 0.31 -0.00 -0.09 -0.69 0.00 0.00 178.15 177.73 2kjg h ARG 57 N 0.85 -0.00 -0.52 2.37 9.65 0.34 0.09 114.38 127.15 2kjg h ARG 57 Ca 0.19 0.00 0.06 0.00 -1.10 0.00 0.00 59.98 59.14 2kjg h ARG 57 Cb 0.28 0.00 -0.03 0.00 -1.39 0.00 0.00 29.97 28.83 2kjg h ARG 57 CO -0.01 0.25 0.35 0.87 2.80 0.00 0.00 179.97 184.23 2kjg h LYS 58 N -0.26 0.45 -1.09 0.20 1.57 -1.19 -2.77 116.57 113.48 2kjg h LYS 58 Ca -0.00 -0.03 -0.48 0.00 -1.87 0.00 0.00 60.65 58.27 2kjg h LYS 58 Cb 0.26 -0.10 -0.41 0.00 0.08 0.00 0.00 32.23 32.05 2kjg h LYS 58 CO 0.00 0.30 -0.91 0.09 -0.57 0.00 0.00 179.45 178.36 2kjg n ASN 59 N -4.47 3.58 -0.26 0.86 3.02 -0.95 -4.87 115.26 112.17 2kjg n ASN 59 Ca 0.07 -3.27 0.14 0.00 -0.03 0.00 0.00 54.58 51.49 2kjg n ASN 59 Cb 0.25 -0.45 0.42 0.00 -0.61 0.00 0.00 39.78 39.38 2kjg n ASN 59 CO 0.00 0.00 0.00 0.07 -2.62 0.00 0.00 177.26 174.71 2kjg h LYS 60 N 2.60 0.59 -0.23 3.52 2.10 -0.67 0.16 116.57 124.63 2kjg h LYS 60 Ca 0.16 -0.04 -0.15 0.00 -2.00 0.00 0.00 60.65 58.63 2kjg h LYS 60 Cb 1.16 -0.13 0.00 0.00 -0.90 0.00 0.00 32.23 32.36 2kjg h LYS 60 CO 0.66 0.39 -0.44 0.93 -2.00 0.00 0.00 179.45 178.99 2kjg h GLU 61 N 0.61 0.71 -0.03 0.07 5.08 -1.88 -0.61 114.58 118.52 2kjg h GLU 61 Ca 0.45 -0.45 -0.00 0.00 -1.00 0.00 0.00 59.36 58.36 2kjg h GLU 61 Cb 0.84 0.05 -0.00 0.00 0.50 0.00 0.00 28.75 30.14 2kjg h GLU 61 CO -0.20 1.07 0.02 0.35 -1.00 0.00 0.00 179.01 179.25 2kjg h PHE 62 N 0.43 0.05 -0.15 4.33 3.57 -1.43 0.07 116.94 123.80 2kjg h PHE 62 Ca 0.01 -0.00 -0.09 0.00 3.53 0.00 0.00 57.97 61.41 2kjg h PHE 62 Cb 1.04 -0.02 -0.01 0.00 2.79 0.00 0.00 35.95 39.75 2kjg h PHE 62 CO 0.08 0.14 -0.32 1.88 -2.23 0.00 0.00 178.31 177.86 2kjg h TYR 63 N -0.06 0.34 -0.11 0.41 0.05 -0.78 0.13 116.97 116.95 2kjg h TYR 63 Ca 0.01 -0.08 -0.04 0.00 0.05 0.00 0.00 58.73 58.68 2kjg h TYR 63 Cb 0.11 -0.08 -0.00 0.00 1.01 0.00 0.00 36.73 37.77 2kjg h TYR 63 CO -0.04 0.59 -0.08 0.22 -1.05 0.00 0.00 178.16 177.80 2kjg h ASP 64 N 0.26 0.26 -0.38 3.88 3.58 -0.94 -1.20 116.42 121.90 2kjg h ASP 64 Ca 0.03 -0.45 0.01 0.00 0.42 0.00 0.00 57.03 57.04 2kjg h ASP 64 Cb 0.70 -0.07 -0.02 0.00 1.72 0.00 0.00 39.33 41.65 2kjg h ASP 64 CO 0.05 0.66 0.22 0.24 -2.88 0.00 0.00 179.24 177.54 2kjg h MET 65 N -0.13 0.44 -0.52 0.28 2.86 -0.66 0.20 114.93 117.39 2kjg h MET 65 Ca 0.02 -0.03 -0.10 0.00 -2.06 0.00 0.00 59.70 57.54 2kjg h MET 65 Cb 0.58 -0.10 -0.02 0.00 0.06 0.00 0.00 31.60 32.12 2kjg h MET 65 CO 0.02 0.29 -0.05 -0.84 1.06 0.00 0.00 176.91 177.39 2kjg h ILE 66 N 0.45 1.27 -0.84 -1.22 3.07 -0.79 -0.51 117.51 118.95 2kjg h ILE 66 Ca 0.15 -1.17 0.01 0.00 1.55 0.00 0.00 64.86 65.39 2kjg h ILE 66 Cb -0.00 0.97 -0.04 0.00 -0.27 0.00 0.00 36.82 37.47 2kjg h ILE 66 CO -0.07 0.41 0.54 0.00 -1.05 0.00 0.00 178.15 177.99 2kjg h ALA 67 N 0.93 1.06 0.51 0.16 0.00 -0.73 0.67 119.26 121.86 2kjg h ALA 67 Ca 0.14 -0.07 -0.02 0.00 0.00 0.00 0.00 54.91 54.97 2kjg h ALA 67 Cb 0.60 -0.34 -0.00 0.00 0.00 0.00 0.00 17.79 18.04 2kjg h ALA 67 CO 0.04 0.48 -0.30 1.49 0.00 0.00 0.00 179.25 180.95 2kjg h GLU 68 N 1.14 -0.74 -0.84 0.00 4.57 -0.40 -2.39 114.58 115.92 2kjg h GLU 68 Ca 0.30 0.05 -0.02 0.00 -1.18 0.00 0.00 59.36 58.52 2kjg h GLU 68 Cb -0.11 0.17 -0.04 0.00 -0.16 0.00 0.00 28.75 28.60 2kjg h GLU 68 CO -0.06 -0.49 0.45 0.82 -1.18 0.00 0.00 179.01 178.54 2kjg h ILE 69 N -0.77 1.25 -0.53 2.32 2.04 -0.55 -0.55 117.51 120.73 2kjg h ILE 69 Ca -0.06 -0.64 0.06 0.00 1.00 0.00 0.00 64.86 65.22 2kjg h ILE 69 Cb 0.62 0.14 -0.05 0.00 -0.74 0.00 0.00 36.82 36.78 2kjg h ILE 69 CO 0.07 0.29 0.22 -0.07 0.00 0.00 0.00 178.15 178.65 2kjg h LEU 70 N 1.18 0.27 0.09 1.44 3.38 0.44 0.52 115.31 122.63 2kjg h LEU 70 Ca 0.29 0.05 -0.00 0.00 0.09 0.00 0.00 57.88 58.31 2kjg h LEU 70 Cb 0.05 0.01 0.00 0.00 0.09 0.00 0.00 40.66 40.81 2kjg h LEU 70 CO -0.04 0.19 -0.04 1.56 0.09 0.00 0.00 178.44 180.19 2kjg h GLN 71 N 0.43 -0.11 -0.72 1.13 4.20 -1.15 0.02 115.11 118.91 2kjg h GLN 71 Ca 0.25 0.01 0.09 0.00 0.06 0.00 0.00 58.65 59.06 2kjg h GLN 71 Cb 0.23 0.03 -0.07 0.00 0.30 0.00 0.00 27.48 27.96 2kjg h GLN 71 CO -0.22 0.34 0.37 -0.09 -0.67 0.00 0.00 178.83 178.56 2kjg h ARG 72 N -0.61 0.61 0.00 1.46 2.43 -0.86 -2.87 114.38 114.53 2kjg h ARG 72 Ca -0.01 -0.04 0.00 0.00 -0.81 0.00 0.00 59.98 59.12 2kjg h ARG 72 Cb 0.50 -0.14 0.00 0.00 -0.42 0.00 0.00 29.97 29.92 2kjg h ARG 72 CO 0.02 0.40 -1.18 0.66 -1.51 0.00 0.00 179.97 178.36 2kjg n TYR 73 N -4.84 0.19 0.14 2.20 4.02 0.18 -3.26 117.16 115.80 2kjg n TYR 73 Ca 0.11 0.06 0.03 0.00 -0.01 0.00 0.00 57.90 58.08 2kjg n TYR 73 Cb 0.27 -0.39 0.40 0.00 -0.02 0.00 0.00 39.34 39.60 2kjg n TYR 73 CO 0.00 0.00 0.00 0.10 -1.01 0.00 0.00 176.86 175.95 2kjg h TYR 74 N 0.00 0.18 -0.13 -0.72 -0.00 -0.76 0.34 116.97 115.88 2kjg h TYR 74 Ca 0.00 -0.02 -0.06 0.00 -0.00 0.00 0.00 58.73 58.64 2kjg h TYR 74 Cb 0.74 -0.05 -0.00 0.00 -0.00 0.00 0.00 36.73 37.42 2kjg h TYR 74 CO 0.00 0.35 -0.17 0.87 -0.00 0.00 0.00 178.16 179.21 2kjg h LYS 75 N 0.16 0.35 0.01 0.10 1.57 -1.62 -2.96 116.57 114.18 2kjg h LYS 75 Ca 0.03 -0.20 -0.00 0.00 -1.87 0.00 0.00 60.65 58.61 2kjg h LYS 75 Cb 0.42 0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.75 2kjg h LYS 75 CO 0.03 0.77 -0.00 0.87 -0.57 0.00 0.00 179.45 180.54 2kjg h LYS 76 N -0.05 -0.01 0.00 3.15 1.57 -1.43 -3.43 116.57 116.37 2kjg h LYS 76 Ca 0.02 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.80 2kjg h LYS 76 Cb 0.73 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.04 2kjg h LYS 76 CO 0.04 0.78 -0.94 0.44 -0.57 0.00 0.00 179.45 179.20 2kjg n ILE 77 N -4.70 0.00 0.00 1.86 -5.35 0.11 -5.09 119.36 106.19 2kjg n ILE 77 Ca -0.09 0.00 0.00 0.00 -0.27 0.00 0.00 62.75 62.39 2kjg n ILE 77 Cb 0.39 -0.89 0.00 0.00 -1.74 0.00 0.00 39.64 37.40 2kjg n ILE 77 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 2kjg n GLY 78 N 2.83 3.76 0.34 3.28 0.00 -0.39 -4.80 105.19 110.21 2kjg n GLY 78 Ca 0.00 -1.52 -0.04 0.00 0.00 0.00 0.00 46.02 44.46 2kjg n GLY 78 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 2kjg h ILE 79 N 0.56 1.25 -0.52 -0.61 6.09 -1.81 -2.34 117.51 120.14 2kjg h ILE 79 Ca 0.00 -0.75 -0.04 0.00 -1.37 0.00 0.00 64.86 62.71 2kjg h ILE 79 Cb 0.00 0.29 -0.02 0.00 0.47 0.00 0.00 36.82 37.55 2kjg h ILE 79 CO 0.00 0.31 0.17 -0.33 -3.07 0.00 0.00 178.15 175.23 2kjg h GLU 80 N 1.12 0.76 -0.11 2.19 5.08 -1.97 0.21 114.58 121.85 2kjg h GLU 80 Ca 0.26 -0.13 -0.02 0.00 -1.00 0.00 0.00 59.36 58.48 2kjg h GLU 80 Cb 0.16 -0.13 -0.00 0.00 0.50 0.00 0.00 28.75 29.28 2kjg h GLU 80 CO -0.03 0.65 0.01 -0.91 -1.00 0.00 0.00 179.01 177.74 2kjg h ASN 81 N 0.74 0.19 -0.37 1.42 4.21 -1.77 -2.60 115.58 117.40 2kjg h ASN 81 Ca 0.17 -0.28 -0.03 0.00 1.21 0.00 0.00 56.30 57.37 2kjg h ASN 81 Cb 0.20 -0.05 -0.02 0.00 -1.12 0.00 0.00 38.32 37.34 2kjg h ASN 81 CO -0.01 0.42 0.10 0.58 -1.29 0.00 0.00 177.43 177.22 2kjg h VAL 82 N -0.05 1.22 -0.46 2.81 2.07 -0.89 -1.32 116.25 119.63 2kjg h VAL 82 Ca 0.03 -0.74 0.09 0.00 0.82 0.00 0.00 66.70 66.90 2kjg h VAL 82 Cb 0.31 1.01 -0.09 0.00 -1.52 0.00 0.00 31.29 31.01 2kjg h VAL 82 CO 0.00 0.25 -0.11 -1.13 0.02 0.00 0.00 177.57 176.61 2kjg h ASN 83 N 0.44 -0.42 -0.34 0.57 -0.73 -0.60 0.17 115.58 114.67 2kjg h ASN 83 Ca 0.12 0.14 -0.09 0.00 1.87 0.00 0.00 56.30 58.34 2kjg h ASN 83 Cb 0.29 0.28 -0.01 0.00 0.27 0.00 0.00 38.32 39.15 2kjg h ASN 83 CO -0.00 -0.15 -0.12 -0.61 -0.37 0.00 0.00 177.43 176.18 2kjg h GLN 84 N 0.00 0.68 -0.38 6.67 -0.00 -1.27 -2.45 115.11 118.36 2kjg h GLN 84 Ca 0.22 -0.28 -0.06 0.00 -0.00 0.00 0.00 58.65 58.53 2kjg h GLN 84 Cb 0.34 -0.03 -0.02 0.00 0.00 0.00 0.00 27.48 27.77 2kjg h GLN 84 CO -0.47 0.87 -0.03 -0.07 0.00 0.00 0.00 178.83 179.13 2kjg h LEU 85 N 0.46 0.59 -0.48 -2.39 3.38 -0.24 0.04 115.31 116.67 2kjg h LEU 85 Ca 0.08 -0.13 -0.05 0.00 0.09 0.00 0.00 57.88 57.86 2kjg h LEU 85 Cb 0.64 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 41.22 2kjg h LEU 85 CO 0.04 0.68 0.09 0.40 0.09 0.00 0.00 178.44 179.74 2kjg h ILE 86 N 0.58 1.24 -0.70 1.22 1.08 -0.56 -1.34 117.51 119.03 2kjg h ILE 86 Ca 0.12 -0.89 -0.02 0.00 -0.39 0.00 0.00 64.86 63.68 2kjg h ILE 86 Cb 0.42 0.90 -0.03 0.00 -3.07 0.00 0.00 36.82 35.03 2kjg h ILE 86 CO 0.02 0.32 0.36 -0.07 -0.69 0.00 0.00 178.15 178.08 2kjg h LEU 87 N 0.66 0.89 -1.55 1.44 3.38 -0.92 -1.83 115.31 117.39 2kjg h LEU 87 Ca 0.15 -0.12 -0.03 0.00 0.09 0.00 0.00 57.88 57.97 2kjg h LEU 87 Cb 0.37 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 40.88 2kjg h LEU 87 CO 0.01 0.75 -0.02 0.74 0.09 0.00 0.00 178.44 180.01 2kjg h THR 88 N 0.96 1.13 -0.24 0.22 2.02 -0.77 0.13 112.91 116.36 2kjg h THR 88 Ca 0.24 -0.51 -0.10 0.00 0.77 0.00 0.00 66.41 66.82 2kjg h THR 88 Cb 0.08 1.01 -0.00 0.00 -1.74 0.00 0.00 68.15 67.50 2kjg h THR 88 CO -0.03 0.17 -0.22 0.74 0.37 0.00 0.00 175.52 176.54 2kjg h THR 89 N 0.26 1.31 0.16 3.16 2.02 -0.42 -3.35 112.91 116.07 2kjg h THR 89 Ca 0.06 -1.37 -0.32 0.00 0.77 0.00 0.00 66.41 65.55 2kjg h THR 89 Cb 0.21 1.66 0.01 0.00 -1.74 0.00 0.00 68.15 68.29 2kjg h THR 89 CO 0.01 0.43 -1.56 0.16 0.37 0.00 0.00 175.52 174.92 2kjg h ILE 90 N 0.29 1.02 -3.68 3.11 3.07 -1.22 -3.44 117.51 116.66 2kjg h ILE 90 Ca 0.04 -2.48 -0.67 0.00 1.55 0.00 0.00 64.86 63.30 2kjg h ILE 90 Cb 0.77 2.79 -0.18 0.00 -0.27 0.00 0.00 36.82 39.92 2kjg h ILE 90 CO 0.06 0.79 -0.40 -0.75 -1.05 0.00 0.00 178.15 176.80 2kjg s LYS 91 N -2.53 3.49 -1.25 0.16 2.47 0.42 -4.16 119.74 118.34 2kjg s LYS 91 Ca -0.17 -0.58 -0.20 0.00 -1.56 0.00 0.00 55.97 53.47 2kjg s LYS 91 Cb 0.05 -3.82 0.01 0.00 -1.46 0.00 0.00 37.83 32.61 2kjg s LYS 91 CO 0.83 -0.49 1.84 1.28 0.16 0.00 0.00 175.35 178.96 2kjg n LEU 92 N 5.22 4.38 -4.54 5.43 4.77 -1.26 -4.23 117.00 126.77 2kjg n LEU 92 Ca -0.11 -3.64 -0.28 0.00 -0.03 0.00 0.00 56.01 51.95 2kjg n LEU 92 Cb 0.49 -1.72 -0.10 0.00 -2.33 0.00 0.00 43.42 39.77 2kjg n LEU 92 CO 0.38 -0.49 -0.44 -0.70 -1.33 0.00 0.00 177.39 174.81 2kjg s GLU 93 N 4.96 1.97 -0.27 3.23 2.56 -1.26 -4.88 118.70 125.02 2kjg s GLU 93 Ca 0.59 -1.21 -0.02 0.00 0.00 0.00 0.00 54.97 54.32 2kjg s GLU 93 Cb 0.03 -2.16 0.15 0.00 2.00 0.00 0.00 34.13 34.16 2kjg s GLU 93 CO 0.09 0.46 0.46 -1.58 -0.56 0.00 0.00 175.26 174.13 2kjg s HIS 94 N -1.47 -1.12 0.00 5.30 5.65 -1.26 -4.89 115.29 117.51 2kjg s HIS 94 Ca 0.22 1.11 0.00 0.00 0.25 0.00 0.00 55.06 56.65 2kjg s HIS 94 Cb -0.10 0.20 0.00 0.00 -1.18 0.00 0.00 32.58 31.51 2kjg s HIS 94 CO 0.13 -0.79 0.00 1.58 -0.65 0.00 0.00 174.74 175.01 2kjg n HIS 95 N 5.39 0.00 -1.75 3.88 -0.00 -1.26 -4.40 115.22 117.08 2kjg n HIS 95 Ca -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.70 2kjg n HIS 95 Cb 0.50 -0.91 0.00 0.00 -0.00 0.00 0.00 29.99 29.59 2kjg n HIS 95 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2kjg n HIS 96 N -2.36 -3.17 0.00 1.57 -0.00 -1.26 -5.05 115.22 104.94 2kjg n HIS 96 Ca 0.00 1.90 0.00 0.00 0.46 0.00 0.00 57.72 60.08 2kjg n HIS 96 Cb 0.17 -3.17 0.00 0.00 -0.12 0.00 0.00 29.99 26.88 2kjg n HIS 96 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38 2kjg n HIS 97 N 1.21 0.00 -2.26 1.57 -0.00 -1.26 -5.11 115.22 109.37 2kjg n HIS 97 Ca 0.00 0.00 -0.42 0.00 -0.00 0.00 0.00 57.72 57.30 2kjg n HIS 97 Cb 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 29.99 29.97 2kjg n HIS 97 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 2kjg s HIS 98 N -0.07 2.18 0.00 1.57 3.76 -1.26 -5.12 115.29 116.36 2kjg s HIS 98 Ca 0.00 0.62 0.00 0.00 -0.15 0.00 0.00 55.06 55.53 2kjg s HIS 98 Cb 0.00 -4.27 0.00 0.00 1.11 0.00 0.00 32.58 29.42 2kjg s HIS 98 CO 0.00 -2.22 0.01 -2.39 -0.85 0.00 0.00 174.74 169.29