#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kjg s SER 2 N 0.00 3.15 -0.10 7.83 0.01 -1.26 -5.01 113.70 118.33 2kjg s SER 2 Ca 0.00 -0.72 0.00 0.00 1.31 0.00 0.00 55.95 56.55 2kjg s SER 2 Cb 0.00 -1.31 0.11 0.00 0.21 0.00 0.00 66.02 65.03 2kjg s SER 2 CO 0.00 -0.08 1.45 0.00 0.41 0.00 0.00 173.24 175.02 2kjg n ILE 3 N 4.68 1.70 0.76 1.44 3.06 -1.26 -3.84 119.36 125.90 2kjg n ILE 3 Ca -0.17 -0.55 0.04 0.00 -2.50 0.00 0.00 62.75 59.57 2kjg n ILE 3 Cb 0.48 -1.08 0.15 0.00 0.54 0.00 0.00 39.64 39.73 2kjg n ILE 3 CO 0.00 0.00 0.00 0.18 -2.50 0.00 0.00 176.55 174.23 2kjg n LEU 4 N 0.49 2.07 0.26 9.51 4.77 -1.26 -3.63 117.00 129.20 2kjg n LEU 4 Ca 0.11 -1.04 0.14 0.00 -0.03 0.00 0.00 56.01 55.19 2kjg n LEU 4 Cb 0.65 -0.33 0.62 0.00 -2.33 0.00 0.00 43.42 42.04 2kjg n LEU 4 CO 0.12 0.41 0.92 -0.33 -1.33 0.00 0.00 177.39 177.18 2kjg h GLU 5 N 1.73 0.00 -5.42 3.23 5.08 -2.03 -3.43 114.58 113.74 2kjg h GLU 5 Ca 0.00 0.00 -0.66 0.00 -1.00 0.00 0.00 59.36 57.70 2kjg h GLU 5 Cb 0.64 0.00 -0.26 0.00 0.50 0.00 0.00 28.75 29.63 2kjg h GLU 5 CO 0.07 0.11 -0.76 0.34 -1.00 0.00 0.00 179.01 177.77 2kjg s ASP 6 N -5.93 4.09 0.48 1.42 2.15 -1.24 -5.02 116.67 112.62 2kjg s ASP 6 Ca 0.00 -0.29 0.15 0.00 0.43 0.00 0.00 52.55 52.84 2kjg s ASP 6 Cb 0.10 -1.55 1.13 0.00 -0.30 0.00 0.00 42.92 42.30 2kjg s ASP 6 CO 0.58 0.19 2.07 -0.65 -0.17 0.00 0.00 175.17 177.18 2kjg h PRO 7 N 6.55 0.00 -0.14 4.34 0.11 -1.93 -2.39 132.00 138.55 2kjg h PRO 7 Ca -0.28 0.00 -0.08 0.00 0.11 0.00 0.00 66.00 65.75 2kjg h PRO 7 Cb 1.21 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.32 2kjg h PRO 7 CO 0.56 0.10 -0.23 0.93 -0.21 0.00 0.00 178.00 179.15 2kjg h GLU 8 N 0.00 0.39 -0.49 1.05 4.39 -1.97 -2.43 114.58 115.53 2kjg h GLU 8 Ca -0.00 -0.24 -0.00 0.00 0.34 0.00 0.00 59.36 59.45 2kjg h GLU 8 Cb 0.17 0.02 -0.02 0.00 -0.10 0.00 0.00 28.75 28.83 2kjg h GLU 8 CO 0.01 0.83 0.29 0.35 -1.16 0.00 0.00 179.01 179.33 2kjg h PHE 9 N -0.00 0.65 -0.36 4.33 3.04 -1.86 -1.12 116.94 121.61 2kjg h PHE 9 Ca 0.01 -0.01 -0.03 0.00 3.98 0.00 0.00 57.97 61.92 2kjg h PHE 9 Cb 0.80 -0.21 -0.02 0.00 2.56 0.00 0.00 35.95 39.08 2kjg h PHE 9 CO 0.10 0.46 0.09 -0.24 -2.02 0.00 0.00 178.31 176.70 2kjg h VAL 10 N 0.65 1.17 -0.44 1.41 3.04 -1.41 -0.37 116.25 120.29 2kjg h VAL 10 Ca 0.17 -0.58 -0.06 0.00 -1.01 0.00 0.00 66.70 65.22 2kjg h VAL 10 Cb 0.01 0.79 -0.02 0.00 -2.01 0.00 0.00 31.29 30.07 2kjg h VAL 10 CO -0.03 0.21 0.04 0.11 -1.01 0.00 0.00 177.57 176.89 2kjg h LYS 11 N 0.52 0.75 -0.90 4.17 1.57 -0.92 -2.90 116.57 118.86 2kjg h LYS 11 Ca 0.12 -0.22 0.06 0.00 -1.87 0.00 0.00 60.65 58.74 2kjg h LYS 11 Cb 0.19 -0.08 -0.06 0.00 0.08 0.00 0.00 32.23 32.37 2kjg h LYS 11 CO -0.00 0.79 0.59 -0.07 -0.57 0.00 0.00 179.45 180.19 2kjg h LEU 12 N 0.60 0.92 -0.96 2.94 3.38 -0.08 0.25 115.31 122.35 2kjg h LEU 12 Ca 0.13 0.00 0.02 0.00 0.09 0.00 0.00 57.88 58.12 2kjg h LEU 12 Cb 0.43 -0.20 -0.05 0.00 0.09 0.00 0.00 40.66 40.93 2kjg h LEU 12 CO 0.01 0.60 0.63 -0.09 0.09 0.00 0.00 178.44 179.69 2kjg h ARG 13 N 1.05 1.23 0.04 1.13 9.65 -0.95 -1.15 114.38 125.37 2kjg h ARG 13 Ca 0.38 -0.07 -0.23 0.00 -1.10 0.00 0.00 59.98 58.96 2kjg h ARG 13 Cb 0.16 -0.28 -0.02 0.00 -1.39 0.00 0.00 29.97 28.44 2kjg h ARG 13 CO -0.14 0.81 -1.08 1.96 2.80 0.00 0.00 179.97 184.32 2kjg h GLN 14 N 1.26 0.08 0.00 0.20 4.20 -1.11 -3.24 115.11 116.50 2kjg h GLN 14 Ca 0.36 -0.13 -0.03 0.00 0.06 0.00 0.00 58.65 58.91 2kjg h GLN 14 Cb -0.09 0.05 -0.00 0.00 0.30 0.00 0.00 27.48 27.73 2kjg h GLN 14 CO -0.09 1.05 -0.15 0.35 -0.67 0.00 0.00 178.83 179.31 2kjg h PHE 15 N 0.02 0.00 0.00 2.96 3.57 0.15 -3.46 116.94 120.18 2kjg h PHE 15 Ca -0.05 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.45 2kjg h PHE 15 Cb 1.83 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.57 2kjg h PHE 15 CO 0.02 0.15 0.00 1.63 -2.23 0.00 0.00 178.31 177.88 2kjg n LYS 16 N -3.89 0.00 0.00 1.11 5.02 -0.50 -4.49 118.16 115.40 2kjg n LYS 16 Ca -0.02 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.27 2kjg n LYS 16 Cb 0.25 -0.03 0.00 0.00 -0.02 0.00 0.00 35.03 35.22 2kjg n LYS 16 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 2kjg n GLY 17 N 0.00 2.09 2.67 0.72 0.00 -1.26 -4.17 105.19 105.24 2kjg n GLY 17 Ca 0.00 -0.52 -0.22 0.00 0.00 0.00 0.00 46.02 45.28 2kjg n GLY 17 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2kjg n LYS 18 N 0.00 -3.10 -4.59 1.61 4.01 -1.26 -5.00 118.16 109.82 2kjg n LYS 18 Ca 0.00 0.97 -0.27 0.00 -0.51 0.00 0.00 58.31 58.50 2kjg n LYS 18 Cb 0.00 -5.72 -0.11 0.00 -0.51 0.00 0.00 35.03 28.69 2kjg n LYS 18 CO 0.00 0.00 0.00 0.14 -1.11 0.00 0.00 177.40 176.43 2kjg s VAL 19 N -3.11 2.01 -0.09 -0.18 -7.23 -1.26 -5.02 120.40 105.53 2kjg s VAL 19 Ca 0.13 -2.06 -0.24 0.00 -1.81 0.00 0.00 61.98 58.01 2kjg s VAL 19 Cb -0.06 -2.88 -0.03 0.00 0.56 0.00 0.00 36.38 33.97 2kjg s VAL 19 CO 0.17 -0.06 0.73 0.21 -0.31 0.00 0.00 175.10 175.84 2kjg s ASN 20 N -3.67 6.98 0.27 4.85 3.84 -1.26 -4.95 114.94 121.01 2kjg s ASN 20 Ca 0.34 1.18 -0.02 0.00 0.21 0.00 0.00 52.86 54.58 2kjg s ASN 20 Cb 0.08 -2.42 0.43 0.00 -0.55 0.00 0.00 41.25 38.78 2kjg s ASN 20 CO 0.17 -0.18 1.88 0.15 -2.79 0.00 0.00 177.10 176.33 2kjg h PHE 21 N 6.92 1.20 -0.10 0.43 3.57 -1.99 -1.10 116.94 125.86 2kjg h PHE 21 Ca -0.38 0.03 -0.17 0.00 3.53 0.00 0.00 57.97 60.98 2kjg h PHE 21 Cb 1.18 -0.39 -0.01 0.00 2.79 0.00 0.00 35.95 39.52 2kjg h PHE 21 CO 0.67 0.61 -0.65 -0.91 -2.23 0.00 0.00 178.31 175.79 2kjg h ASN 22 N 1.16 0.45 -0.21 0.41 2.35 -1.98 -1.15 115.58 116.61 2kjg h ASN 22 Ca 0.44 -0.27 -0.16 0.00 -0.55 0.00 0.00 56.30 55.76 2kjg h ASN 22 Cb 0.19 -0.13 0.00 0.00 0.05 0.00 0.00 38.32 38.44 2kjg h ASN 22 CO -0.18 0.98 -0.48 0.25 -1.65 0.00 0.00 177.43 176.35 2kjg h LEU 23 N 0.28 0.80 -0.52 1.61 5.85 -1.83 0.18 115.31 121.67 2kjg h LEU 23 Ca -0.02 -0.56 -0.08 0.00 0.84 0.00 0.00 57.88 58.06 2kjg h LEU 23 Cb 1.20 -0.23 -0.02 0.00 0.37 0.00 0.00 40.66 41.98 2kjg h LEU 23 CO 0.11 1.21 0.00 0.58 -0.34 0.00 0.00 178.44 180.00 2kjg h VAL 24 N 0.42 1.26 -0.66 1.05 2.07 -1.08 0.25 116.25 119.56 2kjg h VAL 24 Ca -0.00 -1.09 -0.01 0.00 0.82 0.00 0.00 66.70 66.42 2kjg h VAL 24 Cb 1.09 0.94 -0.03 0.00 -1.52 0.00 0.00 31.29 31.77 2kjg h VAL 24 CO 0.11 0.38 0.36 -0.03 0.02 0.00 0.00 177.57 178.41 2kjg h MET 25 N 0.78 0.91 -0.38 1.57 1.85 -1.10 0.50 114.93 119.05 2kjg h MET 25 Ca 0.15 -0.09 -0.15 0.00 -0.61 0.00 0.00 59.70 59.00 2kjg h MET 25 Cb 0.52 -0.18 -0.01 0.00 0.43 0.00 0.00 31.60 32.36 2kjg h MET 25 CO 0.03 0.67 -0.33 0.37 -0.40 0.00 0.00 176.91 177.24 2kjg h GLN 26 N 0.92 0.90 -0.41 0.39 4.15 -0.39 -0.10 115.11 120.57 2kjg h GLN 26 Ca 0.23 -0.46 0.05 0.00 0.77 0.00 0.00 58.65 59.24 2kjg h GLN 26 Cb 0.02 0.01 -0.04 0.00 0.21 0.00 0.00 27.48 27.68 2kjg h GLN 26 CO -0.04 1.11 0.15 0.82 -1.93 0.00 0.00 178.83 178.94 2kjg h ILE 27 N 0.71 0.89 -0.45 2.39 1.08 0.50 0.38 117.51 123.01 2kjg h ILE 27 Ca 0.07 -0.11 -0.02 0.00 -0.39 0.00 0.00 64.86 64.41 2kjg h ILE 27 Cb 0.92 0.54 -0.02 0.00 -3.07 0.00 0.00 36.82 35.19 2kjg h ILE 27 CO 0.09 0.06 0.22 -0.07 -0.69 0.00 0.00 178.15 177.76 2kjg h LEU 28 N 0.32 0.59 -0.18 1.44 3.38 -0.83 -1.91 115.31 118.12 2kjg h LEU 28 Ca 0.19 -0.12 -0.03 0.00 0.09 0.00 0.00 57.88 58.00 2kjg h LEU 28 Cb 0.16 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.75 2kjg h LEU 28 CO -0.18 0.54 -0.02 -0.78 0.09 0.00 0.00 178.44 178.09 2kjg h ASP 29 N 0.59 0.33 -0.81 -0.43 3.58 -0.43 -1.27 116.42 117.97 2kjg h ASP 29 Ca 0.16 -0.34 -0.02 0.00 0.42 0.00 0.00 57.03 57.24 2kjg h ASP 29 Cb 0.10 -0.09 -0.04 0.00 1.72 0.00 0.00 39.33 41.03 2kjg h ASP 29 CO -0.02 0.59 0.41 -0.08 -2.88 0.00 0.00 179.24 177.26 2kjg h GLU 30 N 0.05 1.15 -0.17 0.28 4.81 -0.17 0.29 114.58 120.82 2kjg h GLU 30 Ca 0.05 -0.15 -0.20 0.00 -0.13 0.00 0.00 59.36 58.92 2kjg h GLU 30 Cb 0.44 -0.21 0.01 0.00 0.63 0.00 0.00 28.75 29.61 2kjg h GLU 30 CO 0.01 0.87 -0.68 -0.84 -0.73 0.00 0.00 179.01 177.64 2kjg h ILE 31 N 1.13 1.29 -0.03 2.32 3.07 -1.33 -2.93 117.51 121.04 2kjg h ILE 31 Ca 0.28 -1.89 -0.00 0.00 1.55 0.00 0.00 64.86 64.80 2kjg h ILE 31 Cb 0.08 1.95 -0.00 0.00 -0.27 0.00 0.00 36.82 38.57 2kjg h ILE 31 CO -0.04 0.60 0.02 -0.08 -1.05 0.00 0.00 178.15 177.59 2kjg h GLU 32 N 0.49 0.04 -0.16 0.16 4.81 -0.60 0.26 114.58 119.58 2kjg h GLU 32 Ca -0.04 -0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.16 2kjg h GLU 32 Cb 1.31 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 30.67 2kjg h GLU 32 CO 0.14 0.08 -0.03 1.37 -0.73 0.00 0.00 179.01 179.85 2kjg h LEU 33 N -0.02 0.21 -0.02 1.64 8.10 -0.53 -2.29 115.31 122.40 2kjg h LEU 33 Ca 0.01 -0.03 -0.14 0.00 0.11 0.00 0.00 57.88 57.83 2kjg h LEU 33 Cb 0.05 -0.05 0.01 0.00 -0.44 0.00 0.00 40.66 40.23 2kjg h LEU 33 CO -0.00 0.28 -0.55 -0.78 -4.11 0.00 0.00 178.44 173.28 2kjg h ASP 34 N 0.23 0.51 -0.99 0.17 3.58 -1.24 -3.27 116.42 115.41 2kjg h ASP 34 Ca 0.05 -0.74 0.25 0.00 0.42 0.00 0.00 57.03 57.02 2kjg h ASP 34 Cb 0.20 -0.16 -0.07 0.00 1.72 0.00 0.00 39.33 41.02 2kjg h ASP 34 CO 0.01 1.18 0.66 0.25 -2.88 0.00 0.00 179.24 178.46 2kjg h LEU 35 N -0.10 0.33 -0.18 2.28 5.85 0.08 0.47 115.31 124.03 2kjg h LEU 35 Ca -0.06 0.05 0.00 0.00 0.84 0.00 0.00 57.88 58.71 2kjg h LEU 35 Cb 1.25 -0.01 0.00 0.00 0.37 0.00 0.00 40.66 42.27 2kjg h LEU 35 CO 0.11 0.09 0.00 0.54 -0.34 0.00 0.00 178.44 178.84 2kjg n ARG 36 N -4.49 0.05 0.00 1.25 3.00 -1.04 -3.55 116.66 111.87 2kjg n ARG 36 Ca 0.22 0.30 0.00 0.00 -0.01 0.00 0.00 57.85 58.37 2kjg n ARG 36 Cb 0.86 -1.60 0.00 0.00 0.00 0.00 0.00 32.46 31.73 2kjg n ARG 36 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 2kjg n GLY 37 N -0.05 0.88 1.60 -0.13 0.00 0.80 -5.09 105.19 103.20 2kjg n GLY 37 Ca 0.03 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.94 2kjg n GLY 37 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2kjg n SER 38 N -0.20 0.36 -0.05 1.61 2.88 0.13 -5.03 113.62 113.31 2kjg n SER 38 Ca 0.00 -1.36 -0.14 0.00 -1.33 0.00 0.00 58.87 56.04 2kjg n SER 38 Cb 0.04 -0.33 -0.14 0.00 -0.75 0.00 0.00 64.21 63.03 2kjg n SER 38 CO 0.00 0.00 0.00 -0.90 -1.23 0.00 0.00 175.04 172.91 2kjg n ASP 39 N -3.12 1.21 -3.71 -3.46 5.75 -1.26 -4.92 116.55 107.03 2kjg n ASP 39 Ca 0.07 0.17 -0.12 0.00 -0.01 0.00 0.00 54.79 54.91 2kjg n ASP 39 Cb 0.24 -0.10 -0.07 0.00 -1.03 0.00 0.00 41.12 40.16 2kjg n ASP 39 CO 0.00 0.00 0.00 0.21 -0.11 0.00 0.00 177.20 177.30 2kjg s ASN 40 N -6.29 -0.18 0.35 -1.12 3.84 -1.26 -5.03 114.94 105.25 2kjg s ASN 40 Ca -0.16 -0.15 0.11 0.00 0.21 0.00 0.00 52.86 52.87 2kjg s ASN 40 Cb 0.07 0.39 0.65 0.00 -0.55 0.00 0.00 41.25 41.82 2kjg s ASN 40 CO 0.77 -0.66 1.79 -0.29 -2.79 0.00 0.00 177.10 175.92 2kjg h ILE 41 N 3.03 1.29 -0.28 -5.21 2.10 -1.94 -2.40 117.51 114.10 2kjg h ILE 41 Ca -0.32 -1.37 -0.08 0.00 1.08 0.00 0.00 64.86 64.17 2kjg h ILE 41 Cb 1.21 1.71 -0.01 0.00 -1.09 0.00 0.00 36.82 38.63 2kjg h ILE 41 CO 0.46 0.40 -0.19 0.07 -1.08 0.00 0.00 178.15 177.80 2kjg h LYS 42 N 0.04 0.50 -0.38 2.19 2.10 -1.95 1.00 116.57 120.06 2kjg h LYS 42 Ca 0.00 -0.17 -0.03 0.00 -2.00 0.00 0.00 60.65 58.45 2kjg h LYS 42 Cb 0.71 -0.04 -0.02 0.00 -0.90 0.00 0.00 32.23 31.98 2kjg h LYS 42 CO 0.05 0.67 0.11 1.15 -2.00 0.00 0.00 179.45 179.43 2kjg h THR 43 N 0.45 1.22 -0.86 0.07 2.02 -1.89 -1.69 112.91 112.23 2kjg h THR 43 Ca 0.07 -0.73 0.05 0.00 0.77 0.00 0.00 66.41 66.58 2kjg h THR 43 Cb 0.59 0.98 -0.06 0.00 -1.74 0.00 0.00 68.15 67.91 2kjg h THR 43 CO 0.04 0.25 0.54 0.28 0.37 0.00 0.00 175.52 177.00 2kjg h SER 44 N 0.47 0.86 -0.63 4.18 0.02 -0.90 -1.79 113.55 115.75 2kjg h SER 44 Ca 0.12 0.01 0.07 0.00 -0.84 0.00 0.00 61.79 61.15 2kjg h SER 44 Cb 0.28 -0.17 -0.06 0.00 0.14 0.00 0.00 62.40 62.58 2kjg h SER 44 CO -0.00 0.56 0.31 0.40 -1.14 0.00 0.00 176.83 176.96 2kjg h ILE 45 N 1.00 0.89 -0.32 3.27 1.08 -0.24 -2.81 117.51 120.38 2kjg h ILE 45 Ca 0.37 -0.19 0.07 0.00 -0.39 0.00 0.00 64.86 64.72 2kjg h ILE 45 Cb 0.13 0.28 -0.07 0.00 -3.07 0.00 0.00 36.82 34.09 2kjg h ILE 45 CO -0.16 0.10 -0.14 0.40 -0.69 0.00 0.00 178.15 177.66 2kjg h ILE 46 N 0.56 0.55 0.23 -0.67 2.04 -0.43 0.24 117.51 120.03 2kjg h ILE 46 Ca 0.30 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 66.15 2kjg h ILE 46 Cb 0.27 0.55 0.00 0.00 -0.74 0.00 0.00 36.82 36.90 2kjg h ILE 46 CO -0.23 0.00 -0.11 1.88 0.00 0.00 0.00 178.15 179.69 2kjg h TYR 47 N -0.09 -0.28 -0.56 1.37 0.05 -1.41 -1.14 116.97 114.91 2kjg h TYR 47 Ca 0.16 -0.01 -0.02 0.00 0.05 0.00 0.00 58.73 58.91 2kjg h TYR 47 Cb 0.34 0.09 -0.03 0.00 1.01 0.00 0.00 36.73 38.14 2kjg h TYR 47 CO -0.35 -0.04 0.26 0.28 -1.05 0.00 0.00 178.16 177.26 2kjg h VAL 48 N -0.49 1.21 -0.04 -2.88 2.07 -1.28 0.17 116.25 115.01 2kjg h VAL 48 Ca -0.03 -0.60 -0.14 0.00 0.82 0.00 0.00 66.70 66.75 2kjg h VAL 48 Cb 0.37 0.57 -0.01 0.00 -1.52 0.00 0.00 31.29 30.69 2kjg h VAL 48 CO 0.05 0.24 -0.62 1.88 0.02 0.00 0.00 177.57 179.14 2kjg h TYR 49 N 0.76 0.17 -0.02 1.57 -1.99 -0.96 0.88 116.97 117.38 2kjg h TYR 49 Ca 0.19 -0.07 -0.16 0.00 2.00 0.00 0.00 58.73 60.70 2kjg h TYR 49 Cb 0.13 -0.03 -0.02 0.00 2.00 0.00 0.00 36.73 38.82 2kjg h TYR 49 CO -0.00 0.71 -0.71 1.03 -0.00 0.00 0.00 178.16 179.19 2kjg h SER 50 N 0.09 0.12 0.11 3.88 0.87 -0.63 -2.74 113.55 115.26 2kjg h SER 50 Ca -0.01 -0.08 -0.01 0.00 -1.23 0.00 0.00 61.79 60.47 2kjg h SER 50 Cb 1.11 -0.04 0.00 0.00 -0.44 0.00 0.00 62.40 63.03 2kjg h SER 50 CO 0.09 0.78 -0.05 -1.28 -0.53 0.00 0.00 176.83 175.84 2kjg h SER 51 N 0.07 -0.13 -1.25 6.23 0.87 -0.33 -3.34 113.55 115.67 2kjg h SER 51 Ca -0.01 -0.44 -0.70 0.00 -1.23 0.00 0.00 61.79 59.41 2kjg h SER 51 Cb 1.25 0.03 -0.29 0.00 -0.44 0.00 0.00 62.40 62.95 2kjg h SER 51 CO 0.10 0.47 0.87 1.41 -0.53 0.00 0.00 176.83 179.15 2kjg n HIS 52 N -4.87 3.16 -0.34 2.24 8.25 0.27 -4.69 115.22 119.25 2kjg n HIS 52 Ca -0.08 -2.84 0.19 0.00 -0.26 0.00 0.00 57.72 54.74 2kjg n HIS 52 Cb 0.28 -1.35 0.43 0.00 1.12 0.00 0.00 29.99 30.47 2kjg n HIS 52 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 2kjg h LEU 53 N 2.26 0.60 -0.28 2.41 3.38 -1.61 -2.31 115.31 119.75 2kjg h LEU 53 Ca 0.59 0.12 0.06 0.00 0.09 0.00 0.00 57.88 58.74 2kjg h LEU 53 Cb 0.63 0.03 -0.06 0.00 0.09 0.00 0.00 40.66 41.34 2kjg h LEU 53 CO 1.53 0.10 -0.12 -0.78 0.09 0.00 0.00 178.44 179.26 2kjg h ASP 54 N 0.52 -0.41 0.43 -0.43 3.58 -1.88 0.14 116.42 118.37 2kjg h ASP 54 Ca 0.63 0.10 -0.20 0.00 0.42 0.00 0.00 57.03 57.99 2kjg h ASP 54 Cb 1.33 0.23 -0.01 0.00 1.72 0.00 0.00 39.33 42.61 2kjg h ASP 54 CO -0.41 -0.15 -0.85 -0.08 -2.88 0.00 0.00 179.24 174.87 2kjg h GLU 55 N -0.07 0.30 -0.75 0.28 4.57 -1.84 -2.96 114.58 114.11 2kjg h GLU 55 Ca 0.15 -0.30 0.00 0.00 -1.18 0.00 0.00 59.36 58.03 2kjg h GLU 55 Cb 0.29 0.08 -0.04 0.00 -0.16 0.00 0.00 28.75 28.93 2kjg h GLU 55 CO -0.33 0.98 0.48 0.82 -1.18 0.00 0.00 179.01 179.78 2kjg h ILE 56 N 0.18 1.20 -0.10 2.32 1.08 -0.94 0.93 117.51 122.18 2kjg h ILE 56 Ca -0.05 -0.39 -0.15 0.00 -0.39 0.00 0.00 64.86 63.88 2kjg h ILE 56 Cb 1.46 0.13 -0.01 0.00 -3.07 0.00 0.00 36.82 35.32 2kjg h ILE 56 CO 0.14 0.20 -0.58 0.08 -0.69 0.00 0.00 178.15 177.29 2kjg h ARG 57 N 1.01 0.32 0.03 2.37 0.11 -0.83 -1.59 114.38 115.80 2kjg h ARG 57 Ca 0.27 -0.21 -0.00 0.00 0.10 0.00 0.00 59.98 60.14 2kjg h ARG 57 Cb -0.09 0.03 0.00 0.00 1.11 0.00 0.00 29.97 31.02 2kjg h ARG 57 CO -0.06 0.81 -0.01 -0.22 0.10 0.00 0.00 179.97 180.59 2kjg h LYS 58 N 0.24 -0.04 -2.28 0.08 3.64 -1.20 -3.29 116.57 113.73 2kjg h LYS 58 Ca -0.00 0.00 -0.65 0.00 -1.27 0.00 0.00 60.65 58.73 2kjg h LYS 58 Cb 1.09 0.01 -0.38 0.00 -0.41 0.00 0.00 32.23 32.54 2kjg h LYS 58 CO 0.10 0.29 -0.20 0.09 -2.27 0.00 0.00 179.45 177.46 2kjg n ASN 59 N -4.95 5.23 -0.27 4.20 3.02 0.26 -4.83 115.26 117.91 2kjg n ASN 59 Ca -0.08 -3.68 0.09 0.00 -0.03 0.00 0.00 54.58 50.87 2kjg n ASN 59 Cb 0.19 -0.73 0.33 0.00 -0.61 0.00 0.00 39.78 38.96 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 3.35 0.79 -0.28 3.52 -0.00 -1.36 -1.23 116.57 121.37 2kjg h LYS 60 Ca 0.24 -0.05 -0.16 0.00 -0.00 0.00 0.00 60.65 60.68 2kjg h LYS 60 Cb 0.46 -0.18 -0.00 0.00 -0.00 0.00 0.00 32.23 32.51 2kjg h LYS 60 CO 0.92 0.52 -0.45 0.93 -0.00 0.00 0.00 179.45 181.37 2kjg h GLU 61 N 0.81 0.79 0.13 0.07 5.08 -1.88 -0.06 114.58 119.53 2kjg h GLU 61 Ca 0.41 -0.48 -0.01 0.00 -1.00 0.00 0.00 59.36 58.29 2kjg h GLU 61 Cb 0.48 0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.78 2kjg h GLU 61 CO -0.18 1.11 -0.06 0.35 -1.00 0.00 0.00 179.01 179.23 2kjg h PHE 62 N 0.55 -0.16 0.00 4.33 3.57 -1.72 -0.72 116.94 122.78 2kjg h PHE 62 Ca 0.02 -0.00 -0.07 0.00 3.53 0.00 0.00 57.97 61.45 2kjg h PHE 62 Cb 1.05 0.05 -0.01 0.00 2.79 0.00 0.00 35.95 39.83 2kjg h PHE 62 CO 0.08 0.02 -0.32 1.88 -2.23 0.00 0.00 178.31 177.74 2kjg h TYR 63 N -0.32 0.00 0.00 0.41 0.05 -1.27 0.82 116.97 116.67 2kjg h TYR 63 Ca -0.02 0.00 -0.00 0.00 0.05 0.00 0.00 58.73 58.76 2kjg h TYR 63 Cb 0.26 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.00 2kjg h TYR 63 CO -0.02 0.32 -0.00 0.22 -1.05 0.00 0.00 178.16 177.62 2kjg h ASP 64 N 0.00 -0.00 -0.14 3.88 3.58 -0.85 -2.65 116.42 120.24 2kjg h ASP 64 Ca -0.00 -0.64 -0.02 0.00 0.42 0.00 0.00 57.03 56.79 2kjg h ASP 64 Cb 0.92 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 41.96 2kjg h ASP 64 CO 0.04 0.64 0.02 0.24 -2.88 0.00 0.00 179.24 177.30 2kjg h MET 65 N -0.65 0.23 -0.34 0.28 2.86 -1.01 -3.01 114.93 113.28 2kjg h MET 65 Ca -0.00 -0.06 -0.05 0.00 -2.06 0.00 0.00 59.70 57.53 2kjg h MET 65 Cb 0.64 -0.03 -0.02 0.00 0.06 0.00 0.00 31.60 32.26 2kjg h MET 65 CO 0.00 0.43 0.00 -0.84 1.06 0.00 0.00 176.91 177.56 2kjg h ILE 66 N 0.00 1.20 -0.57 -1.22 3.07 -0.96 -2.00 117.51 117.04 2kjg h ILE 66 Ca 0.04 -0.78 0.06 0.00 1.55 0.00 0.00 64.86 65.73 2kjg h ILE 66 Cb 0.31 0.94 -0.06 0.00 -0.27 0.00 0.00 36.82 37.74 2kjg h ILE 66 CO 0.00 0.27 0.26 0.00 -1.05 0.00 0.00 178.15 177.64 2kjg h ALA 67 N 1.50 0.73 0.02 0.16 0.00 -1.34 0.49 119.26 120.83 2kjg h ALA 67 Ca 0.11 0.04 -0.22 0.00 0.00 0.00 0.00 54.91 54.84 2kjg h ALA 67 Cb 0.33 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.08 2kjg h ALA 67 CO 0.01 -0.10 -0.96 1.05 0.00 0.00 0.00 179.25 179.24 2kjg h GLU 68 N 0.50 0.29 -0.48 0.00 4.11 -1.45 -3.04 114.58 114.50 2kjg h GLU 68 Ca 0.26 -0.34 -0.00 0.00 0.07 0.00 0.00 59.36 59.35 2kjg h GLU 68 Cb 0.22 0.10 -0.02 0.00 0.50 0.00 0.00 28.75 29.56 2kjg h GLU 68 CO -0.21 1.06 0.30 0.82 0.07 0.00 0.00 179.01 181.05 2kjg h ILE 69 N 0.15 1.14 -0.56 -1.06 2.04 -0.58 -0.24 117.51 118.40 2kjg h ILE 69 Ca -0.07 -0.30 0.07 0.00 1.00 0.00 0.00 64.86 65.56 2kjg h ILE 69 Cb 1.61 0.48 -0.06 0.00 -0.74 0.00 0.00 36.82 38.11 2kjg h ILE 69 CO 0.16 0.14 0.25 -0.07 0.00 0.00 0.00 178.15 178.63 2kjg h LEU 70 N 0.64 0.31 -0.03 1.44 3.38 -0.08 0.43 115.31 121.40 2kjg h LEU 70 Ca 0.17 0.05 -0.01 0.00 0.09 0.00 0.00 57.88 58.18 2kjg h LEU 70 Cb -0.03 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.72 2kjg h LEU 70 CO -0.03 0.20 -0.02 1.56 0.09 0.00 0.00 178.44 180.24 2kjg h GLN 71 N 0.47 0.06 -0.07 1.13 4.20 -1.36 -0.90 115.11 118.64 2kjg h GLN 71 Ca 0.27 -0.03 -0.00 0.00 0.06 0.00 0.00 58.65 58.94 2kjg h GLN 71 Cb 0.25 -0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.02 2kjg h GLN 71 CO -0.23 0.49 0.04 -0.09 -0.67 0.00 0.00 178.83 178.37 2kjg h ARG 72 N -0.36 0.10 0.00 1.46 2.43 -0.69 -2.92 114.38 114.40 2kjg h ARG 72 Ca 0.01 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.16 2kjg h ARG 72 Cb 0.47 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 30.00 2kjg h ARG 72 CO 0.01 0.16 -0.20 1.88 -1.51 0.00 0.00 179.97 180.31 2kjg h TYR 73 N 0.02 0.00 0.00 2.20 -1.99 -0.22 -1.26 116.97 115.72 2kjg h TYR 73 Ca 0.03 0.00 -0.08 0.00 2.00 0.00 0.00 58.73 60.68 2kjg h TYR 73 Cb 0.09 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 38.81 2kjg h TYR 73 CO -0.04 0.00 -0.37 -0.92 -0.00 0.00 0.00 178.16 176.83 2kjg h TYR 74 N 0.00 0.00 0.14 4.88 3.20 -1.01 0.43 116.97 124.61 2kjg h TYR 74 Ca 0.00 0.00 -0.20 0.00 3.14 0.00 0.00 58.73 61.67 2kjg h TYR 74 Cb 0.85 0.00 0.02 0.00 1.54 0.00 0.00 36.73 39.14 2kjg h TYR 74 CO 0.00 0.37 -0.85 0.87 -1.64 0.00 0.00 178.16 176.90 2kjg h LYS 75 N 0.00 0.33 -0.10 1.82 1.57 -1.30 -2.84 116.57 116.05 2kjg h LYS 75 Ca -0.00 -0.54 -0.11 0.00 -1.87 0.00 0.00 60.65 58.12 2kjg h LYS 75 Cb 0.65 0.20 0.00 0.00 0.08 0.00 0.00 32.23 33.17 2kjg h LYS 75 CO 0.05 1.25 -0.37 -0.22 -0.57 0.00 0.00 179.45 179.59 2kjg h LYS 76 N -0.30 0.43 0.00 3.15 3.64 -1.01 -3.41 116.57 119.06 2kjg h LYS 76 Ca -0.15 -0.33 0.00 0.00 -1.27 0.00 0.00 60.65 58.91 2kjg h LYS 76 Cb 1.66 0.06 0.00 0.00 -0.41 0.00 0.00 32.23 33.54 2kjg h LYS 76 CO 0.16 0.96 -0.66 0.44 -2.27 0.00 0.00 179.45 178.07 2kjg n ILE 77 N -4.35 0.00 0.00 2.00 -5.35 0.13 -5.06 119.36 106.72 2kjg n ILE 77 Ca -0.08 0.00 0.00 0.00 -0.27 0.00 0.00 62.75 62.40 2kjg n ILE 77 Cb 0.53 -0.26 0.00 0.00 -1.74 0.00 0.00 39.64 38.17 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 1.95 3.67 0.34 3.28 0.00 0.04 -4.77 105.19 109.71 2kjg n GLY 78 Ca 0.00 -1.50 -0.01 0.00 0.00 0.00 0.00 46.02 44.51 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 0.07 1.21 -0.62 -0.61 6.09 -1.80 -1.56 117.51 120.29 2kjg h ILE 79 Ca 0.00 -0.49 0.00 0.00 -1.37 0.00 0.00 64.86 63.00 2kjg h ILE 79 Cb 0.00 0.21 -0.03 0.00 0.47 0.00 0.00 36.82 37.47 2kjg h ILE 79 CO 0.00 0.23 0.39 -0.33 -3.07 0.00 0.00 178.15 175.37 2kjg h GLU 80 N 1.00 0.82 -0.50 2.19 5.08 -1.95 0.14 114.58 121.36 2kjg h GLU 80 Ca 0.26 -0.06 -0.12 0.00 -1.00 0.00 0.00 59.36 58.44 2kjg h GLU 80 Cb -0.01 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.05 2kjg h GLU 80 CO -0.05 0.57 -0.15 -0.91 -1.00 0.00 0.00 179.01 177.47 2kjg h ASN 81 N 0.84 1.00 -0.51 1.42 2.35 -1.70 -2.43 115.58 116.56 2kjg h ASN 81 Ca 0.22 -0.37 -0.09 0.00 -0.55 0.00 0.00 56.30 55.51 2kjg h ASN 81 Cb -0.06 -0.27 -0.02 0.00 0.05 0.00 0.00 38.32 38.01 2kjg h ASN 81 CO -0.05 1.15 -0.03 0.58 -1.65 0.00 0.00 177.43 177.43 2kjg h VAL 82 N 0.85 1.27 -0.40 2.81 2.07 -0.59 -1.13 116.25 121.12 2kjg h VAL 82 Ca 0.12 -1.14 0.08 0.00 0.82 0.00 0.00 66.70 66.59 2kjg h VAL 82 Cb 0.72 0.97 -0.07 0.00 -1.52 0.00 0.00 31.29 31.39 2kjg h VAL 82 CO 0.06 0.40 -0.06 0.78 0.02 0.00 0.00 177.57 178.76 2kjg h ASN 83 N 0.79 -0.30 -0.39 0.57 -0.26 -0.52 0.20 115.58 115.66 2kjg h ASN 83 Ca 0.14 0.11 -0.03 0.00 -0.56 0.00 0.00 56.30 55.96 2kjg h ASN 83 Cb 0.56 0.22 -0.02 0.00 -1.06 0.00 0.00 38.32 38.03 2kjg h ASN 83 CO 0.03 -0.10 0.13 -0.61 -1.06 0.00 0.00 177.43 175.82 2kjg h GLN 84 N 0.04 0.60 -0.37 0.81 -0.00 -1.20 -1.64 115.11 113.36 2kjg h GLN 84 Ca 0.20 -0.12 -0.08 0.00 -0.00 0.00 0.00 58.65 58.64 2kjg h GLN 84 Cb 0.30 -0.09 -0.02 0.00 0.00 0.00 0.00 27.48 27.67 2kjg h GLN 84 CO -0.39 0.60 -0.12 -0.07 0.00 0.00 0.00 178.83 178.84 2kjg h LEU 85 N 0.49 0.64 -0.55 -2.39 3.38 -0.41 0.20 115.31 116.67 2kjg h LEU 85 Ca 0.13 -0.18 -0.07 0.00 0.09 0.00 0.00 57.88 57.84 2kjg h LEU 85 Cb 0.23 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 40.79 2kjg h LEU 85 CO -0.01 0.79 0.06 0.40 0.09 0.00 0.00 178.44 179.77 2kjg h ILE 86 N 0.59 1.26 -0.79 1.22 1.08 -0.40 -0.95 117.51 119.52 2kjg h ILE 86 Ca 0.10 -1.02 -0.05 0.00 -0.39 0.00 0.00 64.86 63.51 2kjg h ILE 86 Cb 0.56 0.84 -0.03 0.00 -3.07 0.00 0.00 36.82 35.11 2kjg h ILE 86 CO 0.03 0.37 0.31 -0.07 -0.69 0.00 0.00 178.15 178.10 2kjg h LEU 87 N 0.82 1.10 -1.64 1.44 3.38 -0.76 -1.39 115.31 118.26 2kjg h LEU 87 Ca 0.16 -0.18 0.03 0.00 0.09 0.00 0.00 57.88 57.98 2kjg h LEU 87 Cb 0.45 -0.29 -0.02 0.00 0.09 0.00 0.00 40.66 40.89 2kjg h LEU 87 CO 0.02 0.98 0.28 0.74 0.09 0.00 0.00 178.44 180.55 2kjg h THR 88 N 1.15 1.04 -0.07 0.22 2.02 -0.19 -0.21 112.91 116.87 2kjg h THR 88 Ca 0.26 -0.16 -0.03 0.00 0.77 0.00 0.00 66.41 67.25 2kjg h THR 88 Cb 0.23 0.53 -0.00 0.00 -1.74 0.00 0.00 68.15 67.17 2kjg h THR 88 CO -0.02 0.09 -0.05 0.74 0.37 0.00 0.00 175.52 176.64 2kjg h THR 89 N 0.47 1.35 0.00 3.16 2.02 -0.07 -1.23 112.91 118.61 2kjg h THR 89 Ca 0.17 -1.15 -0.07 0.00 0.77 0.00 0.00 66.41 66.13 2kjg h THR 89 Cb 0.10 1.96 -0.01 0.00 -1.74 0.00 0.00 68.15 68.45 2kjg h THR 89 CO -0.04 0.32 -0.34 0.16 0.37 0.00 0.00 175.52 175.99 2kjg h ILE 90 N -0.24 0.67 -0.00 3.11 3.07 -1.18 -1.93 117.51 121.01 2kjg h ILE 90 Ca 0.01 -1.63 0.00 0.00 1.55 0.00 0.00 64.86 64.79 2kjg h ILE 90 Cb 0.53 2.09 0.00 0.00 -0.27 0.00 0.00 36.82 39.18 2kjg h ILE 90 CO 0.01 0.33 -0.11 0.29 -1.05 0.00 0.00 178.15 177.63 2kjg n LYS 91 N -3.30 0.37 0.00 0.16 4.76 -0.12 -4.89 118.16 115.15 2kjg n LYS 91 Ca 0.01 -0.09 0.00 0.00 -2.87 0.00 0.00 58.31 55.36 2kjg n LYS 91 Cb 0.58 -1.50 0.00 0.00 -1.84 0.00 0.00 35.03 32.27 2kjg n LYS 91 CO 0.00 0.00 0.00 1.47 -1.37 0.00 0.00 177.40 177.50 2kjg n LEU 92 N -1.23 0.00 -4.55 -0.35 -0.00 -0.47 -4.16 117.00 106.24 2kjg n LEU 92 Ca 0.11 0.00 -0.41 0.00 -0.00 0.00 0.00 56.01 55.71 2kjg n LEU 92 Cb 0.29 0.00 -0.03 0.00 -0.00 0.00 0.00 43.42 43.68 2kjg n LEU 92 CO 0.26 0.00 1.44 -1.61 -0.00 0.00 0.00 177.39 177.48 2kjg s GLU 93 N 0.00 3.60 0.00 1.47 0.41 -1.26 -4.04 118.70 118.88 2kjg s GLU 93 Ca 0.00 -1.19 0.00 0.00 -0.41 0.00 0.00 54.97 53.37 2kjg s GLU 93 Cb 0.00 -5.32 0.00 0.00 -1.78 0.00 0.00 34.13 27.03 2kjg s GLU 93 CO 0.00 -2.17 0.42 1.58 -0.49 0.00 0.00 175.26 174.59 2kjg n HIS 94 N 8.67 0.00 -3.73 1.61 -0.00 -1.26 -5.10 115.22 115.41 2kjg n HIS 94 Ca 0.32 -0.15 -0.29 0.00 0.46 0.00 0.00 57.72 58.06 2kjg n HIS 94 Cb 0.51 0.31 -0.15 0.00 -0.12 0.00 0.00 29.99 30.53 2kjg n HIS 94 CO 0.00 0.00 0.00 -1.58 0.46 0.00 0.00 176.34 175.22 2kjg s HIS 95 N 0.00 1.51 0.02 1.57 5.65 -1.26 -5.09 115.29 117.69 2kjg s HIS 95 Ca 0.00 -1.51 0.05 0.00 0.25 0.00 0.00 55.06 53.85 2kjg s HIS 95 Cb 0.00 -1.52 -0.02 0.00 -1.18 0.00 0.00 32.58 29.86 2kjg s HIS 95 CO 0.00 -0.82 -0.15 -1.01 -0.65 0.00 0.00 174.74 172.11 2kjg s HIS 96 N 1.69 1.31 -0.20 3.88 3.76 -1.26 -5.07 115.29 119.40 2kjg s HIS 96 Ca 0.07 -0.31 0.00 0.00 -0.15 0.00 0.00 55.06 54.67 2kjg s HIS 96 Cb -0.17 -0.80 -0.12 0.00 1.11 0.00 0.00 32.58 32.59 2kjg s HIS 96 CO -0.22 0.02 -0.18 1.58 -0.85 0.00 0.00 174.74 175.09 2kjg n HIS 97 N 2.21 0.00 -3.32 1.40 -0.00 -1.26 -4.95 115.22 109.30 2kjg n HIS 97 Ca -0.16 0.00 -0.08 0.00 0.46 0.00 0.00 57.72 57.93 2kjg n HIS 97 Cb 0.55 -0.75 -0.07 0.00 -0.12 0.00 0.00 29.99 29.59 2kjg n HIS 97 CO 0.00 0.00 0.00 -3.38 0.46 0.00 0.00 176.34 173.42 2kjg s HIS 98 N -2.39 -0.93 0.00 1.57 -3.43 -1.26 -5.25 115.29 103.61 2kjg s HIS 98 Ca -0.27 0.77 0.00 0.00 -0.80 0.00 0.00 55.06 54.76 2kjg s HIS 98 Cb 0.07 0.01 0.00 0.00 -1.43 0.00 0.00 32.58 31.24 2kjg s HIS 98 CO 0.44 -0.80 0.00 1.58 -2.00 0.00 0.00 174.74 173.97