#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 -0.13 0.00 7.83 0.15 -1.26 -4.91 113.70 115.38 2kjg s SER 2 Ca 0.00 0.22 0.00 0.00 0.70 0.00 0.00 55.95 56.87 2kjg s SER 2 Cb 0.00 0.31 0.00 0.00 -1.71 0.00 0.00 66.02 64.62 2kjg s SER 2 CO 0.00 -0.13 0.00 0.00 1.20 0.00 0.00 173.24 174.31 2kjg n ILE 3 N 2.63 0.00 1.34 6.45 3.06 -1.26 -4.53 119.36 127.06 2kjg n ILE 3 Ca -0.15 0.00 0.05 0.00 -2.50 0.00 0.00 62.75 60.15 2kjg n ILE 3 Cb 0.58 0.00 0.31 0.00 0.54 0.00 0.00 39.64 41.08 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 0.00 0.00 -0.07 9.51 4.77 -1.26 -1.87 117.00 128.08 2kjg n LEU 4 Ca 0.00 0.00 0.14 0.00 -0.03 0.00 0.00 56.01 56.12 2kjg n LEU 4 Cb 0.00 0.00 0.60 0.00 -2.33 0.00 0.00 43.42 41.69 2kjg n LEU 4 CO 0.00 0.00 0.87 -0.62 -1.33 0.00 0.00 177.39 176.31 2kjg n GLU 5 N -0.75 0.48 -3.87 3.23 1.02 -1.26 -4.78 120.64 114.71 2kjg n GLU 5 Ca 0.08 -0.14 -0.35 0.00 -0.02 0.00 0.00 57.16 56.73 2kjg n GLU 5 Cb 0.04 -1.50 -0.10 0.00 -0.02 0.00 0.00 31.44 29.86 2kjg n GLU 5 CO 0.00 0.00 0.00 0.34 1.18 0.00 0.00 177.13 178.65 2kjg s ASP 6 N -2.61 5.68 0.40 1.62 -1.08 -0.78 -4.99 116.67 114.90 2kjg s ASP 6 Ca 0.25 0.04 0.20 0.00 -0.52 0.00 0.00 52.55 52.52 2kjg s ASP 6 Cb 0.20 -2.00 0.77 0.00 -1.46 0.00 0.00 42.92 40.43 2kjg s ASP 6 CO 0.50 0.11 1.77 -0.65 0.52 0.00 0.00 175.17 177.42 2kjg h PRO 7 N 7.18 0.00 0.06 4.34 0.11 -1.89 -2.65 132.00 139.14 2kjg h PRO 7 Ca -0.37 0.00 -0.28 0.00 0.11 0.00 0.00 66.00 65.46 2kjg h PRO 7 Cb 1.17 0.00 0.03 0.00 0.11 0.00 0.00 31.00 32.30 2kjg h PRO 7 CO 0.67 0.33 -1.13 0.93 -0.21 0.00 0.00 178.00 178.58 2kjg h GLU 8 N 0.00 0.66 -0.86 1.05 4.39 -1.96 -2.97 114.58 114.89 2kjg h GLU 8 Ca -0.00 -0.79 0.02 0.00 0.34 0.00 0.00 59.36 58.92 2kjg h GLU 8 Cb 0.83 0.24 -0.05 0.00 -0.10 0.00 0.00 28.75 29.68 2kjg h GLU 8 CO 0.04 1.35 0.56 0.35 -1.16 0.00 0.00 179.01 180.16 2kjg h PHE 9 N 0.33 1.06 -0.28 4.33 3.57 -1.86 -0.71 116.94 123.37 2kjg h PHE 9 Ca -0.16 0.03 -0.08 0.00 3.53 0.00 0.00 57.97 61.29 2kjg h PHE 9 Cb 1.80 -0.36 -0.02 0.00 2.79 0.00 0.00 35.95 40.17 2kjg h PHE 9 CO 0.11 0.65 -0.16 -0.24 -2.23 0.00 0.00 178.31 176.44 2kjg h VAL 10 N 1.13 1.24 -0.38 1.41 3.04 -1.52 -1.92 116.25 119.25 2kjg h VAL 10 Ca 0.33 -1.09 -0.07 0.00 -1.01 0.00 0.00 66.70 64.86 2kjg h VAL 10 Cb -0.08 1.20 -0.02 0.00 -2.01 0.00 0.00 31.29 30.38 2kjg h VAL 10 CO -0.09 0.35 -0.05 0.11 -1.01 0.00 0.00 177.57 176.89 2kjg h LYS 11 N 0.45 0.62 -0.68 4.17 1.57 -1.09 -2.98 116.57 118.64 2kjg h LYS 11 Ca 0.08 -0.16 -0.01 0.00 -1.87 0.00 0.00 60.65 58.68 2kjg h LYS 11 Cb 0.55 -0.07 -0.03 0.00 0.08 0.00 0.00 32.23 32.75 2kjg h LYS 11 CO 0.04 0.67 0.37 -0.07 -0.57 0.00 0.00 179.45 179.89 2kjg h LEU 12 N 0.58 0.85 -1.31 2.94 3.38 -0.38 0.25 115.31 121.63 2kjg h LEU 12 Ca 0.11 -0.10 -0.07 0.00 0.09 0.00 0.00 57.88 57.91 2kjg h LEU 12 Cb 0.44 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 40.96 2kjg h LEU 12 CO 0.02 0.71 -0.33 0.03 0.09 0.00 0.00 178.44 178.96 2kjg h ARG 13 N 0.93 0.02 0.04 1.13 3.08 -1.34 0.30 114.38 118.54 2kjg h ARG 13 Ca 0.24 -0.01 -0.22 0.00 0.07 0.00 0.00 59.98 60.06 2kjg h ARG 13 Cb 0.05 -0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.08 2kjg h ARG 13 CO -0.04 0.35 -1.02 1.96 -1.07 0.00 0.00 179.97 180.15 2kjg h GLN 14 N 0.02 0.12 0.01 0.04 4.20 -1.33 -3.35 115.11 114.83 2kjg h GLN 14 Ca -0.00 -0.18 -0.05 0.00 0.06 0.00 0.00 58.65 58.48 2kjg h GLN 14 Cb 0.60 0.06 0.00 0.00 0.30 0.00 0.00 27.48 28.45 2kjg h GLN 14 CO 0.04 1.04 -0.21 0.35 -0.67 0.00 0.00 178.83 179.38 2kjg h PHE 15 N 0.05 0.19 -1.45 2.96 3.57 0.27 -3.50 116.94 119.03 2kjg h PHE 15 Ca -0.05 -0.11 0.17 0.00 3.53 0.00 0.00 57.97 61.51 2kjg h PHE 15 Cb 1.74 -0.02 -0.05 0.00 2.79 0.00 0.00 35.95 40.41 2kjg h PHE 15 CO 0.02 0.96 -0.28 1.63 -2.23 0.00 0.00 178.31 178.42 2kjg n LYS 16 N -4.52 -1.32 -3.54 1.11 5.02 0.98 -4.82 118.16 111.07 2kjg n LYS 16 Ca -0.10 0.90 -0.41 0.00 -2.02 0.00 0.00 58.31 56.68 2kjg n LYS 16 Cb 0.51 -1.60 -0.09 0.00 -0.02 0.00 0.00 35.03 33.83 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 -4.76 1.99 -0.47 0.72 0.00 -1.25 -4.87 107.32 98.69 2kjg s GLY 17 Ca 0.00 -2.17 -0.01 0.00 0.00 0.00 0.00 44.72 42.54 2kjg s GLY 17 CO 0.00 1.00 1.97 0.28 0.00 0.00 0.00 173.10 176.35 2kjg n LYS 18 N 4.99 2.20 -4.36 2.90 4.01 -1.26 -4.84 118.16 121.80 2kjg n LYS 18 Ca -0.11 -2.40 -0.18 0.00 -0.51 0.00 0.00 58.31 55.11 2kjg n LYS 18 Cb 0.43 -1.94 -0.10 0.00 -0.51 0.00 0.00 35.03 32.90 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 -3.39 1.03 -0.06 -0.18 -7.23 -1.26 -4.92 120.40 104.40 2kjg s VAL 19 Ca 0.47 -2.02 -0.30 0.00 -1.81 0.00 0.00 61.98 58.32 2kjg s VAL 19 Cb 0.37 -2.50 -0.03 0.00 0.56 0.00 0.00 36.38 34.78 2kjg s VAL 19 CO 0.01 -0.20 1.18 0.21 -0.31 0.00 0.00 175.10 176.00 2kjg s ASN 20 N -3.36 7.07 0.37 4.85 3.84 -1.26 -4.90 114.94 121.55 2kjg s ASN 20 Ca 0.32 1.80 0.08 0.00 0.21 0.00 0.00 52.86 55.27 2kjg s ASN 20 Cb 0.07 -2.56 0.82 0.00 -0.55 0.00 0.00 41.25 39.03 2kjg s ASN 20 CO 0.11 -0.57 1.93 0.15 -2.79 0.00 0.00 177.10 175.93 2kjg h PHE 21 N 7.41 0.72 -0.02 0.43 3.57 -1.99 -0.37 116.94 126.68 2kjg h PHE 21 Ca -0.34 0.02 -0.15 0.00 3.53 0.00 0.00 57.97 61.02 2kjg h PHE 21 Cb 1.16 -0.23 -0.02 0.00 2.79 0.00 0.00 35.95 39.65 2kjg h PHE 21 CO 0.73 0.33 -0.69 -0.91 -2.23 0.00 0.00 178.31 175.54 2kjg h ASN 22 N 0.67 0.15 0.07 0.41 2.35 -1.98 -1.40 115.58 115.85 2kjg h ASN 22 Ca 0.36 -0.10 -0.28 0.00 -0.55 0.00 0.00 56.30 55.73 2kjg h ASN 22 Cb 0.49 -0.04 0.02 0.00 0.05 0.00 0.00 38.32 38.84 2kjg h ASN 22 CO -0.13 0.79 -1.12 0.25 -1.65 0.00 0.00 177.43 175.57 2kjg h LEU 23 N 0.08 0.88 -0.41 1.61 5.85 -1.60 -0.48 115.31 121.25 2kjg h LEU 23 Ca -0.01 -0.75 -0.04 0.00 0.84 0.00 0.00 57.88 57.92 2kjg h LEU 23 Cb 1.23 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 41.97 2kjg h LEU 23 CO 0.10 1.55 0.12 0.58 -0.34 0.00 0.00 178.44 180.44 2kjg h VAL 24 N 0.35 1.22 -0.33 1.05 2.07 -1.03 0.38 116.25 119.96 2kjg h VAL 24 Ca -0.15 -0.75 0.03 0.00 0.82 0.00 0.00 66.70 66.65 2kjg h VAL 24 Cb 1.77 0.93 -0.02 0.00 -1.52 0.00 0.00 31.29 32.46 2kjg h VAL 24 CO 0.22 0.26 0.22 -0.03 0.02 0.00 0.00 177.57 178.26 2kjg h MET 25 N 0.53 0.30 -0.07 1.57 1.85 -1.23 -0.19 114.93 117.69 2kjg h MET 25 Ca 0.13 -0.02 -0.19 0.00 -0.61 0.00 0.00 59.70 59.01 2kjg h MET 25 Cb 0.28 -0.07 0.01 0.00 0.43 0.00 0.00 31.60 32.26 2kjg h MET 25 CO -0.00 0.20 -0.70 0.37 -0.40 0.00 0.00 176.91 176.37 2kjg h GLN 26 N 0.31 0.60 -0.64 0.39 4.15 -0.17 -2.19 115.11 117.56 2kjg h GLN 26 Ca 0.14 -0.55 0.06 0.00 0.77 0.00 0.00 58.65 59.07 2kjg h GLN 26 Cb 0.16 0.13 -0.06 0.00 0.21 0.00 0.00 27.48 27.93 2kjg h GLN 26 CO -0.03 1.17 0.33 0.82 -1.93 0.00 0.00 178.83 179.20 2kjg h ILE 27 N 0.23 0.93 -0.07 2.39 1.08 0.11 0.29 117.51 122.46 2kjg h ILE 27 Ca -0.07 -0.21 -0.08 0.00 -0.39 0.00 0.00 64.86 64.11 2kjg h ILE 27 Cb 1.36 0.26 -0.01 0.00 -3.07 0.00 0.00 36.82 35.36 2kjg h ILE 27 CO 0.14 0.11 -0.33 -0.07 -0.69 0.00 0.00 178.15 177.31 2kjg h LEU 28 N 0.61 0.14 -0.03 1.44 3.38 -1.12 -2.12 115.31 117.60 2kjg h LEU 28 Ca 0.29 -0.05 -0.03 0.00 0.09 0.00 0.00 57.88 58.19 2kjg h LEU 28 Cb 0.22 -0.04 0.00 0.00 0.09 0.00 0.00 40.66 40.93 2kjg h LEU 28 CO -0.20 0.47 -0.09 -0.78 0.09 0.00 0.00 178.44 177.93 2kjg h ASP 29 N 0.12 0.14 -0.04 -0.43 3.58 -0.38 -2.01 116.42 117.40 2kjg h ASP 29 Ca 0.02 -0.61 0.04 0.00 0.42 0.00 0.00 57.03 56.89 2kjg h ASP 29 Cb 0.66 -0.04 -0.05 0.00 1.72 0.00 0.00 39.33 41.62 2kjg h ASP 29 CO 0.05 0.73 -0.25 -0.33 -2.88 0.00 0.00 179.24 176.56 2kjg h GLU 30 N -0.45 -0.35 -0.49 0.28 4.39 -0.37 -1.52 114.58 116.07 2kjg h GLU 30 Ca -0.00 0.02 -0.10 0.00 0.34 0.00 0.00 59.36 59.62 2kjg h GLU 30 Cb 0.71 0.08 -0.02 0.00 -0.10 0.00 0.00 28.75 29.43 2kjg h GLU 30 CO 0.02 -0.23 -0.10 -0.84 -1.16 0.00 0.00 179.01 176.69 2kjg h ILE 31 N -0.36 1.26 -0.14 3.13 3.07 -1.47 -2.49 117.51 120.52 2kjg h ILE 31 Ca 0.07 -1.22 0.01 0.00 1.55 0.00 0.00 64.86 65.28 2kjg h ILE 31 Cb 0.47 0.99 -0.02 0.00 -0.27 0.00 0.00 36.82 37.99 2kjg h ILE 31 CO -0.25 0.42 0.04 -0.08 -1.05 0.00 0.00 178.15 177.23 2kjg h GLU 32 N 0.82 0.10 -0.08 0.16 4.81 -0.85 0.39 114.58 119.94 2kjg h GLU 32 Ca 0.13 -0.01 -0.14 0.00 -0.13 0.00 0.00 59.36 59.22 2kjg h GLU 32 Cb 0.63 -0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.97 2kjg h GLU 32 CO 0.04 0.06 -0.57 1.37 -0.73 0.00 0.00 179.01 179.19 2kjg h LEU 33 N 0.10 0.26 -0.15 1.64 8.10 -1.25 -0.40 115.31 123.61 2kjg h LEU 33 Ca 0.06 -0.14 -0.23 0.00 0.11 0.00 0.00 57.88 57.68 2kjg h LEU 33 Cb 0.04 -0.08 0.01 0.00 -0.44 0.00 0.00 40.66 40.19 2kjg h LEU 33 CO -0.07 0.77 -0.94 -0.78 -4.11 0.00 0.00 178.44 173.32 2kjg h ASP 34 N 0.18 0.65 -0.45 0.17 3.58 -1.09 -1.70 116.42 117.76 2kjg h ASP 34 Ca -0.00 -0.50 -0.09 0.00 0.42 0.00 0.00 57.03 56.86 2kjg h ASP 34 Cb 1.05 -0.20 -0.02 0.00 1.72 0.00 0.00 39.33 41.88 2kjg h ASP 34 CO 0.09 1.30 -0.03 0.25 -2.88 0.00 0.00 179.24 177.97 2kjg h LEU 35 N 0.30 0.85 -0.51 2.28 5.85 -0.10 -0.21 115.31 123.77 2kjg h LEU 35 Ca -0.09 -0.23 0.00 0.00 0.84 0.00 0.00 57.88 58.41 2kjg h LEU 35 Cb 1.57 -0.23 0.00 0.00 0.37 0.00 0.00 40.66 42.37 2kjg h LEU 35 CO 0.17 0.93 0.00 0.03 -0.34 0.00 0.00 178.44 179.23 2kjg h ARG 36 N 0.81 0.00 0.00 1.25 3.08 -1.00 -0.68 114.38 117.84 2kjg h ARG 36 Ca 0.15 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.19 2kjg h ARG 36 Cb 0.52 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.57 2kjg h ARG 36 CO 0.03 0.00 -0.02 0.78 -1.07 0.00 0.00 179.97 179.69 2kjg h GLY 37 N 3.03 0.00 -3.42 0.04 0.00 -0.07 -3.48 103.07 99.17 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 -0.20 1.44 0.00 0.00 0.00 176.54 177.78 2kjg n SER 38 N -3.12 -3.13 0.00 0.19 7.64 -0.26 -5.08 113.62 109.86 2kjg n SER 38 Ca 0.01 0.28 0.00 0.00 1.01 0.00 0.00 58.87 60.17 2kjg n SER 38 Cb 0.32 -1.85 0.00 0.00 -1.01 0.00 0.00 64.21 61.67 2kjg n SER 38 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 2kjg n ASP 39 N 0.15 0.00 -3.65 6.43 2.03 -1.26 -5.07 116.55 115.18 2kjg n ASP 39 Ca -0.00 0.00 -0.13 0.00 0.52 0.00 0.00 54.79 55.18 2kjg n ASP 39 Cb 0.01 0.00 -0.08 0.00 -0.72 0.00 0.00 41.12 40.33 2kjg n ASP 39 CO 0.00 0.00 0.00 0.20 -1.92 0.00 0.00 177.20 175.48 2kjg s ASN 40 N 1.06 -0.73 0.38 1.67 0.01 -1.26 -5.04 114.94 111.03 2kjg s ASN 40 Ca 0.00 1.35 0.09 0.00 -0.71 0.00 0.00 52.86 53.58 2kjg s ASN 40 Cb 0.00 1.34 0.74 0.00 0.41 0.00 0.00 41.25 43.74 2kjg s ASN 40 CO 0.00 -0.23 1.90 -0.29 -1.51 0.00 0.00 177.10 176.97 2kjg h ILE 41 N 4.30 1.18 -0.32 0.60 2.10 -1.96 -1.48 117.51 121.93 2kjg h ILE 41 Ca -0.29 -0.80 -0.02 0.00 1.08 0.00 0.00 64.86 64.83 2kjg h ILE 41 Cb 1.18 1.18 -0.02 0.00 -1.09 0.00 0.00 36.82 38.07 2kjg h ILE 41 CO 0.11 0.25 0.11 0.07 -1.08 0.00 0.00 178.15 177.61 2kjg h LYS 42 N 0.27 0.45 -0.16 2.19 2.10 -1.96 0.92 116.57 120.39 2kjg h LYS 42 Ca 0.06 -0.06 -0.14 0.00 -2.00 0.00 0.00 60.65 58.51 2kjg h LYS 42 Cb 0.38 -0.09 0.00 0.00 -0.90 0.00 0.00 32.23 31.63 2kjg h LYS 42 CO 0.02 0.39 -0.45 1.15 -2.00 0.00 0.00 179.45 178.57 2kjg h THR 43 N 0.45 1.34 -0.83 0.07 2.02 -1.71 -2.94 112.91 111.31 2kjg h THR 43 Ca 0.11 -1.71 0.03 0.00 0.77 0.00 0.00 66.41 65.62 2kjg h THR 43 Cb 0.13 1.99 -0.05 0.00 -1.74 0.00 0.00 68.15 68.47 2kjg h THR 43 CO -0.01 0.52 0.53 0.28 0.37 0.00 0.00 175.52 177.22 2kjg h SER 44 N 0.24 0.88 -0.58 4.18 0.02 -0.64 -1.93 113.55 115.72 2kjg h SER 44 Ca -0.01 -0.00 0.10 0.00 -0.84 0.00 0.00 61.79 61.04 2kjg h SER 44 Cb 1.06 -0.19 -0.08 0.00 0.14 0.00 0.00 62.40 63.33 2kjg h SER 44 CO 0.10 0.60 0.14 0.40 -1.14 0.00 0.00 176.83 176.93 2kjg h ILE 45 N 1.03 0.68 -0.15 3.27 1.08 -0.74 -2.77 117.51 119.91 2kjg h ILE 45 Ca 0.33 -0.10 0.04 0.00 -0.39 0.00 0.00 64.86 64.74 2kjg h ILE 45 Cb 0.02 0.37 -0.04 0.00 -3.07 0.00 0.00 36.82 34.10 2kjg h ILE 45 CO -0.12 0.05 -0.07 0.40 -0.69 0.00 0.00 178.15 177.72 2kjg h ILE 46 N 0.28 0.76 0.19 -0.67 2.04 -1.18 0.89 117.51 119.83 2kjg h ILE 46 Ca 0.30 0.00 0.00 0.00 1.00 0.00 0.00 64.86 66.16 2kjg h ILE 46 Cb 0.43 0.76 -0.01 0.00 -0.74 0.00 0.00 36.82 37.25 2kjg h ILE 46 CO -0.37 0.00 -0.17 1.88 0.00 0.00 0.00 178.15 179.50 2kjg h TYR 47 N -0.06 -0.43 -0.21 1.37 0.05 -1.39 0.14 116.97 116.43 2kjg h TYR 47 Ca 0.09 0.00 -0.01 0.00 0.05 0.00 0.00 58.73 58.86 2kjg h TYR 47 Cb 0.18 0.17 -0.01 0.00 1.01 0.00 0.00 36.73 38.08 2kjg h TYR 47 CO -0.22 -0.25 0.11 0.28 -1.05 0.00 0.00 178.16 177.03 2kjg h VAL 48 N -0.37 1.13 -0.29 -2.88 2.07 -1.36 0.24 116.25 114.79 2kjg h VAL 48 Ca -0.00 -0.35 -0.11 0.00 0.82 0.00 0.00 66.70 67.05 2kjg h VAL 48 Cb 0.34 0.97 -0.01 0.00 -1.52 0.00 0.00 31.29 31.07 2kjg h VAL 48 CO -0.03 0.12 -0.29 1.88 0.02 0.00 0.00 177.57 179.27 2kjg h TYR 49 N 0.23 0.69 0.00 1.57 -1.99 -0.65 -0.48 116.97 116.33 2kjg h TYR 49 Ca 0.07 -0.17 -0.09 0.00 2.00 0.00 0.00 58.73 60.55 2kjg h TYR 49 Cb 0.10 -0.16 -0.01 0.00 2.00 0.00 0.00 36.73 38.65 2kjg h TYR 49 CO -0.03 0.83 -0.43 1.03 -0.00 0.00 0.00 178.16 179.56 2kjg h SER 50 N 0.52 0.00 1.29 3.88 0.87 -0.75 -2.26 113.55 117.10 2kjg h SER 50 Ca 0.07 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.63 2kjg h SER 50 Cb 0.77 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.73 2kjg h SER 50 CO 0.06 0.43 -0.66 -1.28 -0.53 0.00 0.00 176.83 174.85 2kjg h SER 51 N 0.00 0.00 -0.46 6.23 0.87 -0.56 -3.34 113.55 116.29 2kjg h SER 51 Ca -0.00 -0.02 -0.34 0.00 -1.23 0.00 0.00 61.79 60.20 2kjg h SER 51 Cb 1.20 0.00 -0.32 0.00 -0.44 0.00 0.00 62.40 62.84 2kjg h SER 51 CO 0.06 0.01 -0.80 1.41 -0.53 0.00 0.00 176.83 176.97 2kjg n HIS 52 N -2.74 1.66 -0.32 2.24 -0.00 -0.22 -4.90 115.22 110.93 2kjg n HIS 52 Ca 0.02 -1.91 0.16 0.00 -0.00 0.00 0.00 57.72 55.99 2kjg n HIS 52 Cb 0.53 -0.29 0.35 0.00 -0.00 0.00 0.00 29.99 30.59 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 1.87 0.40 -0.31 2.41 3.38 -1.53 -2.57 115.31 118.96 2kjg h LEU 53 Ca 0.16 0.16 0.06 0.00 0.09 0.00 0.00 57.88 58.35 2kjg h LEU 53 Cb 1.39 0.13 -0.06 0.00 0.09 0.00 0.00 40.66 42.21 2kjg h LEU 53 CO 0.44 -0.02 -0.08 -0.78 0.09 0.00 0.00 178.44 178.09 2kjg h ASP 54 N 0.40 -0.30 0.15 -0.43 3.58 -1.90 0.24 116.42 118.16 2kjg h ASP 54 Ca 0.61 0.10 -0.19 0.00 0.42 0.00 0.00 57.03 57.97 2kjg h ASP 54 Cb 1.22 0.20 -0.00 0.00 1.72 0.00 0.00 39.33 42.46 2kjg h ASP 54 CO -0.55 -0.11 -0.70 -0.08 -2.88 0.00 0.00 179.24 174.93 2kjg h GLU 55 N -0.01 0.50 0.05 0.28 4.57 -1.87 -2.46 114.58 115.65 2kjg h GLU 55 Ca 0.15 -0.39 -0.00 0.00 -1.18 0.00 0.00 59.36 57.94 2kjg h GLU 55 Cb 0.24 0.07 0.00 0.00 -0.16 0.00 0.00 28.75 28.90 2kjg h GLU 55 CO -0.33 1.01 -0.03 0.82 -1.18 0.00 0.00 179.01 179.31 2kjg h ILE 56 N 0.35 1.06 0.00 2.32 1.08 -1.14 -2.36 117.51 118.82 2kjg h ILE 56 Ca -0.03 -0.36 -0.06 0.00 -0.39 0.00 0.00 64.86 64.02 2kjg h ILE 56 Cb 1.28 1.30 -0.01 0.00 -3.07 0.00 0.00 36.82 36.32 2kjg h ILE 56 CO 0.13 0.09 -0.31 0.08 -0.69 0.00 0.00 178.15 177.45 2kjg h ARG 57 N -0.23 0.00 -0.47 2.37 0.11 -0.59 -0.86 114.38 114.70 2kjg h ARG 57 Ca -0.01 0.00 -0.06 0.00 0.10 0.00 0.00 59.98 60.01 2kjg h ARG 57 Cb 0.21 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 31.27 2kjg h ARG 57 CO 0.01 0.31 0.07 -0.22 0.10 0.00 0.00 179.97 180.23 2kjg h LYS 58 N 0.00 0.79 -2.08 0.08 3.64 -1.15 -3.24 116.57 114.61 2kjg h LYS 58 Ca -0.00 -0.22 -0.55 0.00 -1.27 0.00 0.00 60.65 58.61 2kjg h LYS 58 Cb 0.76 -0.09 -0.41 0.00 -0.41 0.00 0.00 32.23 32.08 2kjg h LYS 58 CO 0.04 0.81 -0.85 0.09 -2.27 0.00 0.00 179.45 177.27 2kjg n ASN 59 N -4.43 3.22 0.11 4.20 3.02 -0.91 -4.91 115.26 115.56 2kjg n ASN 59 Ca 0.01 -3.43 0.05 0.00 -0.03 0.00 0.00 54.58 51.18 2kjg n ASN 59 Cb 0.26 -0.57 0.51 0.00 -0.61 0.00 0.00 39.78 39.36 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 2.96 0.31 -0.53 3.52 2.10 -1.18 -1.00 116.57 122.74 2kjg h LYS 60 Ca 0.12 -0.02 -0.07 0.00 -2.00 0.00 0.00 60.65 58.68 2kjg h LYS 60 Cb 0.71 -0.07 -0.02 0.00 -0.90 0.00 0.00 32.23 31.95 2kjg h LYS 60 CO 0.71 0.22 0.06 0.93 -2.00 0.00 0.00 179.45 179.36 2kjg h GLU 61 N 0.31 0.90 0.14 0.07 3.07 -1.91 -0.52 114.58 116.65 2kjg h GLU 61 Ca 0.08 -0.26 -0.01 0.00 -0.50 0.00 0.00 59.36 58.68 2kjg h GLU 61 Cb -0.01 -0.10 0.00 0.00 -0.84 0.00 0.00 28.75 27.81 2kjg h GLU 61 CO -0.02 0.90 -0.07 0.35 -1.40 0.00 0.00 179.01 178.77 2kjg h PHE 62 N 0.79 -0.18 -0.23 4.33 3.57 -1.59 -1.68 116.94 121.94 2kjg h PHE 62 Ca 0.16 -0.00 -0.09 0.00 3.53 0.00 0.00 57.97 61.56 2kjg h PHE 62 Cb 0.45 0.06 -0.01 0.00 2.79 0.00 0.00 35.95 39.24 2kjg h PHE 62 CO 0.03 0.06 -0.24 1.88 -2.23 0.00 0.00 178.31 177.81 2kjg h TYR 63 N -0.39 0.48 -0.29 0.41 0.05 -1.25 0.22 116.97 116.20 2kjg h TYR 63 Ca -0.02 -0.10 -0.05 0.00 0.05 0.00 0.00 58.73 58.62 2kjg h TYR 63 Cb 0.31 -0.12 -0.01 0.00 1.01 0.00 0.00 36.73 37.92 2kjg h TYR 63 CO -0.01 0.64 -0.00 0.22 -1.05 0.00 0.00 178.16 177.97 2kjg h ASP 64 N 0.38 0.49 -0.34 3.88 3.58 -1.03 -0.51 116.42 122.88 2kjg h ASP 64 Ca 0.06 -0.31 -0.05 0.00 0.42 0.00 0.00 57.03 57.15 2kjg h ASP 64 Cb 0.64 -0.13 -0.01 0.00 1.72 0.00 0.00 39.33 41.54 2kjg h ASP 64 CO 0.05 0.68 -0.00 0.24 -2.88 0.00 0.00 179.24 177.33 2kjg h MET 65 N 0.29 0.60 -0.51 0.28 2.86 -1.02 -2.81 114.93 114.62 2kjg h MET 65 Ca 0.08 -0.19 -0.11 0.00 -2.06 0.00 0.00 59.70 57.42 2kjg h MET 65 Cb 0.43 -0.05 -0.02 0.00 0.06 0.00 0.00 31.60 32.02 2kjg h MET 65 CO 0.01 0.72 -0.12 -0.84 1.06 0.00 0.00 176.91 177.75 2kjg h ILE 66 N 0.40 1.27 -0.68 -1.22 3.07 -0.89 -1.75 117.51 117.71 2kjg h ILE 66 Ca 0.10 -1.27 0.08 0.00 1.55 0.00 0.00 64.86 65.32 2kjg h ILE 66 Cb 0.45 1.03 -0.04 0.00 -0.27 0.00 0.00 36.82 37.99 2kjg h ILE 66 CO 0.02 0.44 0.45 0.00 -1.05 0.00 0.00 178.15 178.01 2kjg h ALA 67 N 0.90 1.82 0.32 0.16 0.00 -1.07 0.61 119.26 122.01 2kjg h ALA 67 Ca 0.13 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.01 2kjg h ALA 67 Cb 0.68 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.33 2kjg h ALA 67 CO 0.05 0.05 -0.16 1.49 0.00 0.00 0.00 179.25 180.68 2kjg h GLU 68 N 0.62 -0.42 -0.80 0.00 4.57 -1.22 -3.11 114.58 114.21 2kjg h GLU 68 Ca 0.31 0.03 -0.04 0.00 -1.18 0.00 0.00 59.36 58.48 2kjg h GLU 68 Cb 0.39 0.10 -0.04 0.00 -0.16 0.00 0.00 28.75 29.04 2kjg h GLU 68 CO -0.10 -0.10 0.36 0.82 -1.18 0.00 0.00 179.01 178.81 2kjg h ILE 69 N -0.79 1.26 -0.33 2.32 2.04 -0.40 -2.49 117.51 119.11 2kjg h ILE 69 Ca -0.04 -0.76 0.06 0.00 1.00 0.00 0.00 64.86 65.12 2kjg h ILE 69 Cb 0.51 0.26 -0.05 0.00 -0.74 0.00 0.00 36.82 36.80 2kjg h ILE 69 CO 0.07 0.32 -0.01 -0.07 0.00 0.00 0.00 178.15 178.46 2kjg h LEU 70 N 1.15 -0.16 -0.31 1.44 3.38 0.13 0.19 115.31 121.13 2kjg h LEU 70 Ca 0.27 0.08 -0.04 0.00 0.09 0.00 0.00 57.88 58.28 2kjg h LEU 70 Cb 0.16 0.14 -0.01 0.00 0.09 0.00 0.00 40.66 41.04 2kjg h LEU 70 CO -0.03 -0.04 0.05 1.56 0.09 0.00 0.00 178.44 180.07 2kjg h GLN 71 N 0.08 0.52 -0.77 1.13 4.20 -1.45 0.09 115.11 118.91 2kjg h GLN 71 Ca 0.16 -0.14 0.05 0.00 0.06 0.00 0.00 58.65 58.78 2kjg h GLN 71 Cb 0.22 -0.06 -0.05 0.00 0.30 0.00 0.00 27.48 27.89 2kjg h GLN 71 CO -0.28 0.61 0.47 -0.09 -0.67 0.00 0.00 178.83 178.87 2kjg h ARG 72 N 0.35 0.85 0.00 1.46 2.43 -0.96 -2.88 114.38 115.62 2kjg h ARG 72 Ca 0.10 -0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.21 2kjg h ARG 72 Cb 0.34 -0.19 0.00 0.00 -0.42 0.00 0.00 29.97 29.70 2kjg h ARG 72 CO 0.01 0.56 -1.36 0.66 -1.51 0.00 0.00 179.97 178.33 2kjg n TYR 73 N -4.67 0.16 0.02 2.20 4.02 0.63 -3.82 117.16 115.70 2kjg n TYR 73 Ca 0.10 0.05 -0.03 0.00 -0.01 0.00 0.00 57.90 58.00 2kjg n TYR 73 Cb 0.14 -0.40 0.21 0.00 -0.02 0.00 0.00 39.34 39.28 2kjg n TYR 73 CO 0.00 0.00 0.00 -0.92 -1.01 0.00 0.00 176.86 174.93 2kjg h TYR 74 N 0.00 0.52 0.00 -0.72 3.20 -0.76 0.35 116.97 119.56 2kjg h TYR 74 Ca 0.00 -0.11 0.00 0.00 3.14 0.00 0.00 58.73 61.76 2kjg h TYR 74 Cb 0.79 -0.13 0.00 0.00 1.54 0.00 0.00 36.73 38.93 2kjg h TYR 74 CO 0.00 0.68 0.00 0.87 -1.64 0.00 0.00 178.16 178.07 2kjg h LYS 75 N 0.41 0.00 0.00 1.82 1.57 -1.68 -2.87 116.57 115.82 2kjg h LYS 75 Ca 0.06 0.00 -0.40 0.00 -1.87 0.00 0.00 60.65 58.44 2kjg h LYS 75 Cb 0.66 0.00 -0.06 0.00 0.08 0.00 0.00 32.23 32.91 2kjg h LYS 75 CO 0.05 0.00 -2.33 1.17 -0.57 0.00 0.00 179.45 177.77 2kjg n LYS 76 N -2.73 0.58 -0.00 3.15 0.00 -0.78 -4.82 118.16 113.57 2kjg n LYS 76 Ca 0.04 0.26 0.00 0.00 0.00 0.00 0.00 58.31 58.62 2kjg n LYS 76 Cb 0.47 -1.49 -0.01 0.00 0.00 0.00 0.00 35.03 34.00 2kjg n LYS 76 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.40 177.84 2kjg n ILE 77 N -4.28 0.00 0.00 3.15 -5.35 0.11 -5.09 119.36 107.90 2kjg n ILE 77 Ca -0.49 -0.02 0.00 0.00 -0.27 0.00 0.00 62.75 61.97 2kjg n ILE 77 Cb 0.84 0.38 0.00 0.00 -1.74 0.00 0.00 39.64 39.11 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 2.49 3.35 0.30 3.28 0.00 -0.85 -4.75 105.19 109.01 2kjg n GLY 78 Ca -0.00 -1.54 -0.05 0.00 0.00 0.00 0.00 46.02 44.43 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 0.00 1.24 -0.56 -0.61 6.09 -1.81 -2.19 117.51 119.67 2kjg h ILE 79 Ca 0.00 -0.96 0.05 0.00 -1.37 0.00 0.00 64.86 62.59 2kjg h ILE 79 Cb 0.00 0.73 -0.05 0.00 0.47 0.00 0.00 36.82 37.97 2kjg h ILE 79 CO 0.00 0.35 0.28 -0.33 -3.07 0.00 0.00 178.15 175.38 2kjg h GLU 80 N 0.85 0.52 -0.13 2.19 3.07 -1.95 0.13 114.58 119.27 2kjg h GLU 80 Ca 0.17 -0.03 -0.00 0.00 -0.50 0.00 0.00 59.36 59.00 2kjg h GLU 80 Cb 0.40 -0.12 -0.01 0.00 -0.84 0.00 0.00 28.75 28.18 2kjg h GLU 80 CO 0.01 0.35 0.07 -0.91 -1.40 0.00 0.00 179.01 177.13 2kjg h ASN 81 N 0.54 0.16 -0.45 1.42 2.35 -1.78 -2.70 115.58 115.12 2kjg h ASN 81 Ca 0.25 -0.08 -0.02 0.00 -0.55 0.00 0.00 56.30 55.91 2kjg h ASN 81 Cb 0.17 -0.04 -0.02 0.00 0.05 0.00 0.00 38.32 38.48 2kjg h ASN 81 CO -0.18 0.19 0.22 0.58 -1.65 0.00 0.00 177.43 176.59 2kjg h VAL 82 N 0.11 1.18 -0.46 2.81 2.07 -0.72 -1.64 116.25 119.61 2kjg h VAL 82 Ca 0.04 -0.51 0.07 0.00 0.82 0.00 0.00 66.70 67.12 2kjg h VAL 82 Cb 0.07 0.69 -0.06 0.00 -1.52 0.00 0.00 31.29 30.47 2kjg h VAL 82 CO -0.01 0.20 0.13 0.78 0.02 0.00 0.00 177.57 178.70 2kjg h ASN 83 N 0.59 0.10 -0.54 0.57 2.35 -0.69 0.31 115.58 118.27 2kjg h ASN 83 Ca 0.16 0.06 -0.11 0.00 -0.55 0.00 0.00 56.30 55.86 2kjg h ASN 83 Cb 0.11 0.07 -0.02 0.00 0.05 0.00 0.00 38.32 38.53 2kjg h ASN 83 CO -0.02 0.09 -0.10 -0.61 -1.65 0.00 0.00 177.43 175.14 2kjg h GLN 84 N 0.29 1.03 -0.48 0.81 -0.00 -1.30 -2.14 115.11 113.32 2kjg h GLN 84 Ca 0.22 -0.38 -0.07 0.00 -0.00 0.00 0.00 58.65 58.42 2kjg h GLN 84 Cb 0.25 -0.07 -0.02 0.00 0.00 0.00 0.00 27.48 27.64 2kjg h GLN 84 CO -0.25 1.07 0.01 -0.07 0.00 0.00 0.00 178.83 179.59 2kjg h LEU 85 N 0.90 0.75 -0.75 -2.39 3.38 -0.27 -0.30 115.31 116.63 2kjg h LEU 85 Ca 0.14 -0.18 -0.05 0.00 0.09 0.00 0.00 57.88 57.88 2kjg h LEU 85 Cb 0.67 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 41.19 2kjg h LEU 85 CO 0.05 0.81 0.26 0.40 0.09 0.00 0.00 178.44 180.05 2kjg h ILE 86 N 0.74 1.26 -0.48 1.22 1.08 -0.14 0.32 117.51 121.50 2kjg h ILE 86 Ca 0.15 -0.87 -0.07 0.00 -0.39 0.00 0.00 64.86 63.67 2kjg h ILE 86 Cb 0.43 0.41 -0.02 0.00 -3.07 0.00 0.00 36.82 34.57 2kjg h ILE 86 CO 0.02 0.35 0.00 -0.07 -0.69 0.00 0.00 178.15 177.76 2kjg h LEU 87 N 1.11 0.77 -1.02 1.44 3.38 -0.81 -1.49 115.31 118.69 2kjg h LEU 87 Ca 0.25 -0.19 -0.09 0.00 0.09 0.00 0.00 57.88 57.94 2kjg h LEU 87 Cb 0.27 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.81 2kjg h LEU 87 CO -0.01 0.83 -0.27 0.74 0.09 0.00 0.00 178.44 179.83 2kjg h THR 88 N 0.75 1.26 -0.32 0.22 2.02 -0.57 -1.73 112.91 114.54 2kjg h THR 88 Ca 0.15 -1.24 -0.06 0.00 0.77 0.00 0.00 66.41 66.03 2kjg h THR 88 Cb 0.45 1.40 -0.01 0.00 -1.74 0.00 0.00 68.15 68.25 2kjg h THR 88 CO 0.02 0.39 -0.02 0.74 0.37 0.00 0.00 175.52 177.01 2kjg h THR 89 N 0.34 1.27 0.09 3.16 2.02 -0.07 -3.31 112.91 116.40 2kjg h THR 89 Ca 0.05 -1.01 -0.28 0.00 0.77 0.00 0.00 66.41 65.94 2kjg h THR 89 Cb 0.65 1.28 -0.01 0.00 -1.74 0.00 0.00 68.15 68.33 2kjg h THR 89 CO 0.05 0.33 -1.38 0.16 0.37 0.00 0.00 175.52 175.04 2kjg h ILE 90 N 0.38 1.31 -3.59 3.11 3.07 -1.21 -3.41 117.51 117.16 2kjg h ILE 90 Ca 0.09 -2.96 -0.62 0.00 1.55 0.00 0.00 64.86 62.92 2kjg h ILE 90 Cb 0.48 2.79 -0.13 0.00 -0.27 0.00 0.00 36.82 39.69 2kjg h ILE 90 CO 0.02 0.83 -0.05 -0.75 -1.05 0.00 0.00 178.15 177.16 2kjg s LYS 91 N -2.64 4.07 -1.50 0.16 2.47 -0.66 -3.80 119.74 117.84 2kjg s LYS 91 Ca -0.06 0.29 -0.13 0.00 -1.56 0.00 0.00 55.97 54.52 2kjg s LYS 91 Cb 0.08 -3.65 0.01 0.00 -1.46 0.00 0.00 37.83 32.81 2kjg s LYS 91 CO 0.85 -0.32 2.40 -0.11 0.16 0.00 0.00 175.35 178.33 2kjg n LEU 92 N 5.45 7.32 -3.50 5.43 7.94 -1.26 -4.67 117.00 133.70 2kjg n LEU 92 Ca -0.05 -4.20 -0.16 0.00 -1.11 0.00 0.00 56.01 50.49 2kjg n LEU 92 Cb 0.50 -1.63 -0.05 0.00 0.53 0.00 0.00 43.42 42.76 2kjg n LEU 92 CO 0.40 1.34 0.42 -0.70 -1.11 0.00 0.00 177.39 177.74 2kjg s GLU 93 N 2.93 1.10 0.09 1.96 -6.30 -1.26 -5.11 118.70 112.11 2kjg s GLU 93 Ca 0.52 0.06 0.00 0.00 -2.50 0.00 0.00 54.97 53.06 2kjg s GLU 93 Cb 0.15 0.52 0.00 0.00 0.00 0.00 0.00 34.13 34.79 2kjg s GLU 93 CO -0.08 -0.38 0.00 1.58 0.02 0.00 0.00 175.26 176.40 2kjg n HIS 94 N 0.60 -2.79 -2.57 5.30 -0.00 -1.26 -4.88 115.22 109.62 2kjg n HIS 94 Ca -0.19 0.31 -0.41 0.00 -0.00 0.00 0.00 57.72 57.43 2kjg n HIS 94 Cb 0.59 1.15 -0.03 0.00 -0.00 0.00 0.00 29.99 31.69 2kjg n HIS 94 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 2kjg s HIS 95 N -1.19 2.35 -0.52 1.57 5.65 -1.26 -4.92 115.29 116.97 2kjg s HIS 95 Ca 0.00 -0.22 -0.28 0.00 0.25 0.00 0.00 55.06 54.81 2kjg s HIS 95 Cb 0.00 -4.62 0.01 0.00 -1.18 0.00 0.00 32.58 26.79 2kjg s HIS 95 CO 0.00 -2.03 1.51 -1.01 -0.65 0.00 0.00 174.74 172.56 2kjg s HIS 96 N 5.49 2.17 -0.44 3.88 0.09 -1.26 -4.88 115.29 120.34 2kjg s HIS 96 Ca 0.36 0.56 0.06 0.00 -0.00 0.00 0.00 55.06 56.03 2kjg s HIS 96 Cb -0.07 -4.32 0.20 0.00 -0.00 0.00 0.00 32.58 28.39 2kjg s HIS 96 CO 0.10 -2.13 0.53 1.58 -0.00 0.00 0.00 174.74 174.83 2kjg n HIS 97 N 9.92 -1.82 -0.06 1.40 -0.00 -1.26 -4.79 115.22 118.61 2kjg n HIS 97 Ca 0.15 -2.70 -0.02 0.00 -0.00 0.00 0.00 57.72 55.15 2kjg n HIS 97 Cb 0.49 0.60 -0.16 0.00 -0.00 0.00 0.00 29.99 30.92 2kjg n HIS 97 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2kjg n HIS 98 N 2.48 0.07 -1.28 1.57 -0.00 -1.26 -5.24 115.22 111.56 2kjg n HIS 98 Ca 0.23 0.02 0.00 0.00 0.46 0.00 0.00 57.72 58.43 2kjg n HIS 98 Cb 0.53 -0.83 0.00 0.00 -0.12 0.00 0.00 29.99 29.56 2kjg n HIS 98 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38