#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2dkx s SER 2 N 0.00 6.09 0.04 1.61 0.01 -1.26 -5.10 113.70 115.09 2dkx s SER 2 Ca 0.00 0.38 -0.05 0.00 1.31 0.00 0.00 55.95 57.59 2dkx s SER 2 Cb 0.00 -1.92 -0.01 0.00 0.21 0.00 0.00 66.02 64.29 2dkx s SER 2 CO 0.00 0.39 0.09 -0.44 0.41 0.00 0.00 173.24 173.70 2dkx s SER 3 N -0.95 0.18 -0.46 2.44 0.01 -1.26 -5.10 113.70 108.56 2dkx s SER 3 Ca 0.14 -0.53 -0.27 0.00 1.31 0.00 0.00 55.95 56.60 2dkx s SER 3 Cb -0.12 0.22 -0.03 0.00 0.21 0.00 0.00 66.02 66.31 2dkx s SER 3 CO 0.03 -0.50 1.93 -0.83 0.41 0.00 0.00 173.24 174.29 2dkx s GLY 4 N -2.09 0.35 -0.10 3.44 0.00 -1.26 -4.93 107.32 102.73 2dkx s GLY 4 Ca -0.05 -0.13 -0.04 0.00 0.00 0.00 0.00 44.72 44.50 2dkx s GLY 4 CO -0.04 3.48 0.20 -0.56 0.00 0.00 0.00 173.10 176.18 2dkx s SER 5 N 7.91 0.30 1.02 1.64 0.01 -1.26 -5.16 113.70 118.16 2dkx s SER 5 Ca 0.78 0.43 -0.14 0.00 1.31 0.00 0.00 55.95 58.33 2dkx s SER 5 Cb -0.18 0.39 0.20 0.00 0.21 0.00 0.00 66.02 66.64 2dkx s SER 5 CO 0.27 -0.21 1.12 -0.94 0.41 0.00 0.00 173.24 173.89 2dkx s SER 6 N 1.93 2.53 0.00 2.44 1.04 -1.26 -4.66 113.70 115.71 2dkx s SER 6 Ca -0.02 0.96 0.00 0.00 0.48 0.00 0.00 55.95 57.37 2dkx s SER 6 Cb -0.12 -1.49 0.00 0.00 0.10 0.00 0.00 66.02 64.51 2dkx s SER 6 CO -0.07 -3.16 0.00 0.61 0.98 0.00 0.00 173.24 171.60 2dkx n GLY 7 N -1.51 1.22 1.05 7.32 0.00 -1.26 -4.77 105.19 107.23 2dkx n GLY 7 Ca 0.07 -0.42 0.12 0.00 0.00 0.00 0.00 46.02 45.79 2dkx n GLY 7 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 173.32 174.79 2dkx n LEU 8 N 0.00 3.16 -0.12 0.99 -0.00 -1.26 -4.37 117.00 115.39 2dkx n LEU 8 Ca 0.00 -1.30 0.24 0.00 -0.00 0.00 0.00 56.01 54.95 2dkx n LEU 8 Cb 0.00 -0.18 0.67 0.00 -0.00 0.00 0.00 43.42 43.91 2dkx n LEU 8 CO 0.00 0.65 1.23 0.11 -0.00 0.00 0.00 177.39 179.38 2dkx h LYS 9 N 4.25 0.07 0.00 1.47 1.79 -1.86 0.39 116.57 122.68 2dkx h LYS 9 Ca 0.00 -0.00 -0.00 0.00 -2.18 0.00 0.00 60.65 58.47 2dkx h LYS 9 Cb 0.93 -0.02 -0.00 0.00 -1.58 0.00 0.00 32.23 31.56 2dkx h LYS 9 CO 0.00 0.05 -1.03 -3.47 -1.08 0.00 0.00 179.45 173.92 2dkx n ASP 10 N -4.35 0.83 -0.03 0.86 2.03 -1.26 -4.12 116.55 110.51 2dkx n ASP 10 Ca 0.15 0.32 -0.13 0.00 0.52 0.00 0.00 54.79 55.65 2dkx n ASP 10 Cb 0.78 0.48 -0.09 0.00 -0.72 0.00 0.00 41.12 41.57 2dkx n ASP 10 CO 0.00 0.00 0.00 0.40 -1.92 0.00 0.00 177.20 175.68 2dkx h ILE 11 N 0.00 1.41 -0.81 5.18 2.04 -0.53 -3.22 117.51 121.58 2dkx h ILE 11 Ca -0.00 -1.32 0.13 0.00 1.00 0.00 0.00 64.86 64.68 2dkx h ILE 11 Cb 1.00 2.19 -0.09 0.00 -0.74 0.00 0.00 36.82 39.18 2dkx h ILE 11 CO 0.00 0.36 0.41 1.05 0.00 0.00 0.00 178.15 179.97 2dkx h GLU 12 N -0.37 0.59 -0.06 2.37 4.11 -1.50 0.27 114.58 119.99 2dkx h GLU 12 Ca 0.00 -0.04 0.02 0.00 0.07 0.00 0.00 59.36 59.42 2dkx h GLU 12 Cb 0.61 -0.13 -0.00 0.00 0.50 0.00 0.00 28.75 29.73 2dkx h GLU 12 CO 0.02 0.39 0.08 1.15 0.07 0.00 0.00 179.01 180.72 2dkx h THR 13 N 0.61 0.42 0.00 -1.06 2.02 -1.71 0.17 112.91 113.37 2dkx h THR 13 Ca 0.43 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.61 2dkx h THR 13 Cb 0.58 0.93 0.00 0.00 -1.74 0.00 0.00 68.15 67.92 2dkx h THR 13 CO -0.34 0.00 -0.78 0.00 0.37 0.00 0.00 175.52 174.76 2dkx n ALA 14 N -2.28 3.40 0.90 6.16 0.00 0.87 -3.86 120.51 125.71 2dkx n ALA 14 Ca -0.01 -0.36 0.11 0.00 0.00 0.00 0.00 53.44 53.17 2dkx n ALA 14 Cb 0.17 -1.05 -0.01 0.00 0.00 0.00 0.00 19.45 18.56 2dkx n ALA 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2dkx h LYS 16 N 0.00 -0.33 -0.36 0.00 1.57 -1.33 0.33 116.57 116.45 2dkx h LYS 16 Ca 0.00 0.02 -0.11 0.00 -1.87 0.00 0.00 60.65 58.69 2dkx h LYS 16 Cb 0.55 0.08 -0.01 0.00 0.08 0.00 0.00 32.23 32.92 2dkx h LYS 16 CO 0.00 0.00 -0.24 1.37 -0.57 0.00 0.00 179.45 180.01 2dkx h LEU 17 N -0.93 0.73 0.00 2.94 -0.00 -1.77 -2.59 115.31 113.69 2dkx h LEU 17 Ca -0.04 -0.27 0.00 0.00 -0.00 0.00 0.00 57.88 57.58 2dkx h LEU 17 Cb 0.49 -0.20 0.00 0.00 -0.00 0.00 0.00 40.66 40.95 2dkx h LEU 17 CO 0.06 0.95 -0.12 0.18 -0.00 0.00 0.00 178.44 179.51 2dkx n LEU 18 N -4.11 0.53 -3.83 0.17 4.77 -1.25 -4.94 117.00 108.34 2dkx n LEU 18 Ca -0.00 0.47 -0.24 0.00 -0.03 0.00 0.00 56.01 56.21 2dkx n LEU 18 Cb 0.44 -0.35 0.01 0.00 -2.33 0.00 0.00 43.42 41.18 2dkx n LEU 18 CO 0.44 -0.09 -0.16 -3.20 -1.33 0.00 0.00 177.39 173.06 2dkx n ASN 19 N -1.95 -0.98 -3.38 -1.43 5.15 0.11 -4.98 115.26 107.80 2dkx n ASN 19 Ca 0.06 -0.93 -0.18 0.00 -0.60 0.00 0.00 54.58 52.92 2dkx n ASN 19 Cb 0.40 -3.49 -0.04 0.00 -0.53 0.00 0.00 39.78 36.11 2dkx n ASN 19 CO 0.00 0.00 0.00 2.30 1.40 0.00 0.00 177.26 180.96 2dkx n ILE 20 N -4.33 0.00 -3.48 -1.44 -5.35 -0.64 -5.03 119.36 99.10 2dkx n ILE 20 Ca -0.29 -1.47 -0.38 0.00 -0.27 0.00 0.00 62.75 60.34 2dkx n ILE 20 Cb 0.68 0.38 -0.06 0.00 -1.74 0.00 0.00 39.64 38.90 2dkx n ILE 20 CO 0.00 0.00 0.00 0.28 -1.76 0.00 0.00 176.55 175.07 2dkx s THR 21 N -2.26 5.00 0.64 7.28 -1.32 -1.26 -4.80 115.64 118.92 2dkx s THR 21 Ca 0.05 0.88 0.33 0.00 -1.21 0.00 0.00 61.69 61.74 2dkx s THR 21 Cb 0.00 -3.73 0.36 0.00 -1.51 0.00 0.00 72.50 67.62 2dkx s THR 21 CO 0.03 0.58 2.09 0.00 -2.21 0.00 0.00 174.62 175.11 2dkx h ALA 22 N 4.69 1.44 -2.37 11.08 0.00 -1.95 -3.39 119.26 128.75 2dkx h ALA 22 Ca -0.51 -0.00 -0.60 0.00 0.00 0.00 0.00 54.91 53.79 2dkx h ALA 22 Cb 1.22 0.01 -0.10 0.00 0.00 0.00 0.00 17.79 18.92 2dkx h ALA 22 CO 0.62 -0.26 0.34 0.34 0.00 0.00 0.00 179.25 180.29 2dkx s ASP 23 N -5.08 6.73 0.28 0.00 -1.08 -1.26 -4.78 116.67 111.49 2dkx s ASP 23 Ca -0.04 0.91 0.06 0.00 -0.52 0.00 0.00 52.55 52.96 2dkx s ASP 23 Cb 0.12 -2.40 0.41 0.00 -1.46 0.00 0.00 42.92 39.60 2dkx s ASP 23 CO 0.41 -0.45 1.67 1.55 0.52 0.00 0.00 175.17 178.87 2dkx h PRO 24 N 7.74 0.22 0.00 4.34 0.13 -1.87 -2.62 132.00 139.95 2dkx h PRO 24 Ca -0.25 -0.12 0.00 0.00 -0.87 0.00 0.00 66.00 64.77 2dkx h PRO 24 Cb 1.11 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.24 2dkx h PRO 24 CO 0.83 0.64 0.00 -1.33 -0.23 0.00 0.00 178.00 177.91 2dkx n MET 25 N -3.98 0.25 0.00 0.86 2.81 -1.26 -2.00 117.12 113.81 2dkx n MET 25 Ca -0.02 0.12 0.08 0.00 -1.81 0.00 0.00 57.70 56.07 2dkx n MET 25 Cb 0.52 -1.50 -0.09 0.00 -0.71 0.00 0.00 33.22 31.44 2dkx n MET 25 CO 0.00 0.00 0.00 -0.25 1.51 0.00 0.00 175.97 177.23 2dkx n ASP 26 N -1.29 0.78 -4.49 7.83 8.00 -0.99 -2.95 116.55 123.45 2dkx n ASP 26 Ca 0.08 -0.89 -0.44 0.00 0.71 0.00 0.00 54.79 54.26 2dkx n ASP 26 Cb 0.14 0.99 -0.08 0.00 -0.02 0.00 0.00 41.12 42.15 2dkx n ASP 26 CO 0.00 0.00 0.00 0.79 -0.39 0.00 0.00 177.20 177.60 2dkx n TRP 27 N -1.36 1.24 -3.50 1.24 8.01 -0.85 -4.86 117.44 117.37 2dkx n TRP 27 Ca 0.03 0.27 -0.13 0.00 -1.31 0.00 0.00 57.50 56.36 2dkx n TRP 27 Cb 0.25 -2.51 -0.04 0.00 -2.01 0.00 0.00 31.31 27.00 2dkx n TRP 27 CO 0.00 0.00 0.00 -1.54 -1.01 0.00 0.00 177.69 175.14 2dkx s SER 28 N 9.28 -0.54 -0.02 -0.99 1.04 -1.26 -1.06 113.70 120.15 2dkx s SER 28 Ca 1.14 0.33 -0.25 0.00 0.48 0.00 0.00 55.95 57.65 2dkx s SER 28 Cb -0.78 0.50 -0.20 0.00 0.10 0.00 0.00 66.02 65.64 2dkx s SER 28 CO 0.42 -0.68 1.23 1.55 0.98 0.00 0.00 173.24 176.74 2dkx h PRO 29 N 2.46 -0.05 -0.58 4.02 0.13 -2.02 -3.38 132.00 132.57 2dkx h PRO 29 Ca -0.27 0.00 -0.42 0.00 -0.87 0.00 0.00 66.00 64.45 2dkx h PRO 29 Cb 1.21 0.01 -0.31 0.00 0.13 0.00 0.00 31.00 32.05 2dkx h PRO 29 CO 0.36 0.41 -0.59 0.43 -0.23 0.00 0.00 178.00 178.39 2dkx n SER 30 N -4.89 4.26 0.26 1.44 7.64 -1.26 -4.76 113.62 116.32 2dkx n SER 30 Ca -0.08 -3.79 0.08 0.00 1.01 0.00 0.00 58.87 56.09 2dkx n SER 30 Cb 0.25 -0.44 0.64 0.00 -1.01 0.00 0.00 64.21 63.65 2dkx n SER 30 CO 0.00 0.00 0.00 0.78 -3.01 0.00 0.00 175.04 172.81 2dkx h ASN 31 N 1.84 0.00 -0.64 6.43 4.21 -1.77 -2.73 115.58 122.92 2dkx h ASN 31 Ca 0.30 0.00 0.13 0.00 1.21 0.00 0.00 56.30 57.94 2dkx h ASN 31 Cb 1.39 0.00 -0.12 0.00 -1.12 0.00 0.00 38.32 38.47 2dkx h ASN 31 CO 0.63 0.02 -0.16 0.58 -1.29 0.00 0.00 177.43 177.20 2dkx h VAL 32 N 0.00 0.36 -1.14 2.81 2.07 -1.86 0.24 116.25 118.73 2dkx h VAL 32 Ca -0.00 0.00 0.35 0.00 0.82 0.00 0.00 66.70 67.87 2dkx h VAL 32 Cb 0.03 0.36 -0.13 0.00 -1.52 0.00 0.00 31.29 30.03 2dkx h VAL 32 CO 0.00 0.00 0.71 1.56 0.02 0.00 0.00 177.57 179.86 2dkx h GLN 33 N -0.00 0.23 0.06 1.57 1.08 -1.84 0.24 115.11 116.45 2dkx h GLN 33 Ca 0.31 -0.01 -0.00 0.00 -1.45 0.00 0.00 58.65 57.49 2dkx h GLN 33 Cb 0.47 -0.05 0.00 0.00 -0.05 0.00 0.00 27.48 27.85 2dkx h GLN 33 CO -0.66 0.15 -0.03 0.87 -0.95 0.00 0.00 178.83 178.22 2dkx h LYS 34 N 0.24 -0.08 0.00 1.46 1.57 -0.69 -1.67 116.57 117.40 2dkx h LYS 34 Ca 0.73 0.01 0.00 0.00 -1.87 0.00 0.00 60.65 59.52 2dkx h LYS 34 Cb 2.01 0.02 0.00 0.00 0.08 0.00 0.00 32.23 34.33 2dkx h LYS 34 CO -0.45 0.23 0.00 2.35 -0.57 0.00 0.00 179.45 181.01 2dkx h TRP 35 N -0.39 0.00 0.00 -1.35 7.01 -0.46 -2.50 115.95 118.26 2dkx h TRP 35 Ca -0.01 0.00 0.00 0.00 2.11 0.00 0.00 58.89 60.99 2dkx h TRP 35 Cb 0.34 0.00 0.00 0.00 -2.10 0.00 0.00 29.16 27.40 2dkx h TRP 35 CO 0.03 0.00 -0.02 -0.07 -2.79 0.00 0.00 178.44 175.59 2dkx h LEU 36 N 0.00 0.00 -1.60 0.65 3.38 -0.69 -3.30 115.31 113.76 2dkx h LEU 36 Ca 0.00 0.00 0.17 0.00 0.09 0.00 0.00 57.88 58.14 2dkx h LEU 36 Cb 0.16 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.89 2dkx h LEU 36 CO 0.00 0.07 0.72 0.17 0.09 0.00 0.00 178.44 179.50 2dkx h LEU 37 N -0.13 0.00 0.00 1.67 8.10 -1.33 0.27 115.31 123.89 2dkx h LEU 37 Ca 0.00 0.00 0.00 0.00 0.11 0.00 0.00 57.88 57.99 2dkx h LEU 37 Cb 0.02 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 40.24 2dkx h LEU 37 CO 0.00 0.00 0.00 1.87 -4.11 0.00 0.00 178.44 176.20 2dkx n TRP 38 N -3.44 0.00 0.16 0.17 -0.00 -0.95 -2.61 117.44 110.78 2dkx n TRP 38 Ca 0.12 0.00 0.03 0.00 -0.00 0.00 0.00 57.50 57.64 2dkx n TRP 38 Cb 0.93 -0.37 0.39 0.00 -0.00 0.00 0.00 31.31 32.26 2dkx n TRP 38 CO 0.00 0.00 0.00 1.15 -0.00 0.00 0.00 177.69 178.84 2dkx h THR 39 N 0.00 1.21 -0.55 5.87 2.02 -1.51 -2.50 112.91 117.45 2dkx h THR 39 Ca 0.00 -0.96 0.14 0.00 0.77 0.00 0.00 66.41 66.35 2dkx h THR 39 Cb 0.00 1.42 -0.03 0.00 -1.74 0.00 0.00 68.15 67.80 2dkx h THR 39 CO 0.00 0.29 0.39 -0.08 0.37 0.00 0.00 175.52 176.48 2dkx h GLU 40 N 0.11 0.13 0.00 6.66 4.81 -0.55 0.42 114.58 126.15 2dkx h GLU 40 Ca 0.02 -0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.24 2dkx h GLU 40 Cb 0.49 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 29.84 2dkx h GLU 40 CO 0.03 0.09 -0.54 1.58 -0.73 0.00 0.00 179.01 179.44 2dkx n HIS 41 N -4.42 0.34 0.89 0.92 -0.00 -0.95 -0.61 115.22 111.39 2dkx n HIS 41 Ca 0.10 0.10 0.11 0.00 0.46 0.00 0.00 57.72 58.48 2dkx n HIS 41 Cb 0.53 -0.51 -0.04 0.00 -0.12 0.00 0.00 29.99 29.85 2dkx n HIS 41 CO 0.00 0.00 0.00 1.04 0.46 0.00 0.00 176.34 177.84 2dkx n GLN 42 N -1.87 0.07 0.00 1.57 6.02 0.12 -4.25 117.38 119.04 2dkx n GLN 42 Ca 0.04 -0.01 0.00 0.00 -0.01 0.00 0.00 57.00 57.02 2dkx n GLN 42 Cb 0.40 -1.51 0.00 0.00 1.02 0.00 0.00 30.24 30.15 2dkx n GLN 42 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 177.06 176.71 2dkx n TYR 43 N -1.60 0.00 -3.45 1.08 4.02 0.33 -5.01 117.16 112.53 2dkx n TYR 43 Ca 0.04 0.00 -0.21 0.00 -0.01 0.00 0.00 57.90 57.72 2dkx n TYR 43 Cb 0.36 0.00 0.07 0.00 -0.02 0.00 0.00 39.34 39.75 2dkx n TYR 43 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 176.86 176.39 2dkx n ARG 44 N -0.05 -6.97 -2.86 -0.72 5.12 -0.50 -4.99 116.66 105.68 2dkx n ARG 44 Ca 0.00 0.74 -0.30 0.00 -1.93 0.00 0.00 57.85 56.36 2dkx n ARG 44 Cb 0.07 -5.50 -0.03 0.00 -1.16 0.00 0.00 32.46 25.84 2dkx n ARG 44 CO 0.00 0.00 0.00 -0.51 -1.93 0.00 0.00 177.63 175.19 2dkx s LEU 45 N -6.52 3.83 1.02 0.55 1.43 0.22 -5.03 118.68 114.18 2dkx s LEU 45 Ca 0.47 1.10 -0.13 0.00 -1.03 0.00 0.00 54.13 54.55 2dkx s LEU 45 Cb -0.21 -3.99 0.20 0.00 0.03 0.00 0.00 46.19 42.22 2dkx s LEU 45 CO 0.65 -0.40 1.09 -2.16 0.23 0.00 0.00 176.35 175.76 2dkx s PRO 46 N -3.88 0.28 -0.57 1.29 0.04 -1.26 -4.79 135.00 126.11 2dkx s PRO 46 Ca 0.51 0.48 -0.27 0.00 0.04 0.00 0.00 61.00 61.76 2dkx s PRO 46 Cb -0.10 -1.72 -0.02 0.00 0.04 0.00 0.00 34.50 32.69 2dkx s PRO 46 CO 0.32 -2.82 1.83 -1.25 0.04 0.00 0.00 177.00 175.12 2dkx s PRO 47 N -4.97 2.75 -0.01 0.56 0.04 -1.26 -4.80 135.00 127.32 2dkx s PRO 47 Ca 0.66 0.72 0.18 0.00 0.04 0.00 0.00 61.00 62.60 2dkx s PRO 47 Cb -0.19 -4.35 -0.19 0.00 0.04 0.00 0.00 34.50 29.81 2dkx s PRO 47 CO 0.58 -2.58 0.62 -1.33 0.04 0.00 0.00 177.00 174.33 2dkx n MET 48 N 9.05 0.64 -0.41 4.56 2.81 -1.26 -4.29 117.12 128.22 2dkx n MET 48 Ca 0.20 0.11 0.36 0.00 -1.81 0.00 0.00 57.70 56.57 2dkx n MET 48 Cb 0.51 -1.71 0.62 0.00 -0.71 0.00 0.00 33.22 31.94 2dkx n MET 48 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 2dkx n GLY 49 N 1.45 -0.77 0.25 3.03 0.00 -1.26 0.22 105.19 108.10 2dkx n GLY 49 Ca -0.14 0.74 -0.10 0.00 0.00 0.00 0.00 46.02 46.52 2dkx n GLY 49 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 2dkx h LYS 50 N 0.00 0.76 0.01 1.61 3.64 -1.99 0.93 116.57 121.54 2dkx h LYS 50 Ca 0.83 -0.39 -0.20 0.00 -1.27 0.00 0.00 60.65 59.62 2dkx h LYS 50 Cb 2.54 0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 34.34 2dkx h LYS 50 CO -0.53 1.01 -0.96 0.00 -2.27 0.00 0.00 179.45 176.71 2dkx h ALA 51 N 0.94 0.43 -0.27 5.00 0.00 0.25 -3.21 119.26 122.40 2dkx h ALA 51 Ca 0.06 -0.84 0.00 0.00 0.00 0.00 0.00 54.91 54.12 2dkx h ALA 51 Cb 0.93 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.59 2dkx h ALA 51 CO 0.08 1.12 0.00 1.19 0.00 0.00 0.00 179.25 181.65 2dkx n PHE 52 N -3.46 0.33 -0.32 0.00 3.01 0.11 -4.45 117.46 112.68 2dkx n PHE 52 Ca -0.01 -0.17 0.23 0.00 1.01 0.00 0.00 57.45 58.51 2dkx n PHE 52 Cb 0.89 -0.00 0.52 0.00 -0.01 0.00 0.00 39.48 40.88 2dkx n PHE 52 CO 0.00 0.00 0.00 -0.56 1.01 0.00 0.00 176.76 177.21 2dkx h GLN 53 N 4.55 0.36 0.00 -1.08 3.07 0.91 0.43 115.11 123.34 2dkx h GLN 53 Ca 0.00 -0.02 -0.07 0.00 0.09 0.00 0.00 58.65 58.65 2dkx h GLN 53 Cb 0.99 -0.08 -0.01 0.00 0.08 0.00 0.00 27.48 28.46 2dkx h GLN 53 CO 0.00 0.24 -1.10 1.05 0.09 0.00 0.00 178.83 179.10 2dkx h GLU 54 N 0.37 0.00 -7.11 0.06 4.11 -1.83 -3.47 114.58 106.71 2dkx h GLU 54 Ca 0.59 0.00 -0.49 0.00 0.07 0.00 0.00 59.36 59.53 2dkx h GLU 54 Cb 1.55 0.00 0.06 0.00 0.50 0.00 0.00 28.75 30.86 2dkx h GLU 54 CO -0.28 0.13 0.40 -0.51 0.07 0.00 0.00 179.01 178.82 2dkx s LEU 55 N -5.59 3.71 0.39 3.06 1.43 0.15 -5.06 118.68 116.77 2dkx s LEU 55 Ca -0.01 2.00 0.04 0.00 -1.03 0.00 0.00 54.13 55.13 2dkx s LEU 55 Cb 0.09 -4.56 -0.03 0.00 0.03 0.00 0.00 46.19 41.71 2dkx s LEU 55 CO 0.79 -1.08 0.10 0.00 0.23 0.00 0.00 176.35 176.40 2dkx s ALA 56 N -2.02 2.79 0.14 4.21 0.00 -1.26 -4.88 121.76 120.74 2dkx s ALA 56 Ca 0.69 -1.43 -0.30 0.00 0.00 0.00 0.00 51.96 50.92 2dkx s ALA 56 Cb -0.19 0.71 -0.06 0.00 0.00 0.00 0.00 23.12 23.57 2dkx s ALA 56 CO 0.27 -0.32 1.56 0.78 0.00 0.00 0.00 175.76 178.06 2dkx h GLY 57 N 1.87 -0.79 0.28 0.00 0.00 -1.22 0.05 103.07 103.25 2dkx h GLY 57 Ca -0.37 0.61 0.04 0.00 0.00 0.00 0.00 47.33 47.61 2dkx h GLY 57 CO 0.61 -0.18 -0.27 0.07 0.00 0.00 0.00 176.54 176.77 2dkx h LYS 58 N -0.42 -0.35 -0.12 4.80 2.10 -1.64 -2.56 116.57 118.38 2dkx h LYS 58 Ca 0.09 0.02 0.03 0.00 -2.00 0.00 0.00 60.65 58.80 2dkx h LYS 58 Cb 0.62 0.08 -0.06 0.00 -0.90 0.00 0.00 32.23 31.96 2dkx h LYS 58 CO -0.53 -0.23 -0.53 0.93 -2.00 0.00 0.00 179.45 177.10 2dkx h GLU 59 N -0.36 -0.56 -0.90 0.07 4.39 -1.76 0.48 114.58 115.94 2dkx h GLU 59 Ca 0.09 0.04 0.10 0.00 0.34 0.00 0.00 59.36 59.93 2dkx h GLU 59 Cb 0.49 0.13 -0.12 0.00 -0.10 0.00 0.00 28.75 29.15 2dkx h GLU 59 CO -0.30 -0.37 -0.53 -0.07 -1.16 0.00 0.00 179.01 176.57 2dkx h LEU 60 N -0.58 -1.93 -1.64 1.33 4.07 -0.72 1.24 115.31 117.08 2dkx h LEU 60 Ca 0.04 0.31 -0.04 0.00 0.08 0.00 0.00 57.88 58.26 2dkx h LEU 60 Cb 0.68 0.87 -0.01 0.00 1.08 0.00 0.00 40.66 43.29 2dkx h LEU 60 CO -0.42 -0.27 -0.20 0.00 -1.08 0.00 0.00 178.44 176.46 2dkx n ALA 62 N -2.42 2.39 -1.73 0.00 0.00 0.30 -4.85 120.51 114.21 2dkx n ALA 62 Ca -0.02 -0.08 -0.14 0.00 0.00 0.00 0.00 53.44 53.20 2dkx n ALA 62 Cb 0.28 -1.44 0.13 0.00 0.00 0.00 0.00 19.45 18.42 2dkx n ALA 62 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 2dkx n MET 63 N -1.94 -0.72 -4.20 0.00 2.00 0.35 -5.02 117.12 107.58 2dkx n MET 63 Ca 0.06 -1.42 -0.17 0.00 0.00 0.00 0.00 57.70 56.17 2dkx n MET 63 Cb 0.39 -0.84 -0.12 0.00 0.00 0.00 0.00 33.22 32.65 2dkx n MET 63 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 175.97 174.85 2dkx s SER 64 N -4.15 1.34 0.13 7.83 0.01 -1.26 -5.01 113.70 112.58 2dkx s SER 64 Ca 0.49 -0.49 -0.19 0.00 1.31 0.00 0.00 55.95 57.07 2dkx s SER 64 Cb -0.01 -0.05 0.02 0.00 0.21 0.00 0.00 66.02 66.19 2dkx s SER 64 CO 0.34 -0.06 1.10 1.21 0.41 0.00 0.00 173.24 176.24 2dkx n GLU 65 N 1.71 -0.26 -0.32 12.44 2.13 -1.26 0.22 120.64 135.30 2dkx n GLU 65 Ca -0.20 1.08 0.10 0.00 0.66 0.00 0.00 57.16 58.80 2dkx n GLU 65 Cb 0.55 -1.59 0.27 0.00 0.27 0.00 0.00 31.44 30.94 2dkx n GLU 65 CO 0.00 0.00 0.00 1.49 -0.41 0.00 0.00 177.13 178.21 2dkx h GLU 66 N 0.00 0.64 -0.72 5.31 4.57 -1.97 0.02 114.58 122.44 2dkx h GLU 66 Ca 0.16 -0.04 0.00 0.00 -1.18 0.00 0.00 59.36 58.30 2dkx h GLU 66 Cb 0.34 -0.15 -0.03 0.00 -0.16 0.00 0.00 28.75 28.75 2dkx h GLU 66 CO -0.68 0.43 0.45 1.96 -1.18 0.00 0.00 179.01 179.98 2dkx h GLN 67 N 0.66 0.96 0.00 1.92 1.08 0.24 -0.90 115.11 119.08 2dkx h GLN 67 Ca 0.52 -0.08 -0.02 0.00 -1.45 0.00 0.00 58.65 57.62 2dkx h GLN 67 Cb 0.78 -0.21 -0.00 0.00 -0.05 0.00 0.00 27.48 28.00 2dkx h GLN 67 CO -0.38 0.67 -0.11 0.74 -0.95 0.00 0.00 178.83 178.79 2dkx h PHE 68 N 0.97 0.00 0.00 2.96 -1.00 0.20 -1.63 116.94 118.44 2dkx h PHE 68 Ca 0.26 0.00 -0.06 0.00 2.81 0.00 0.00 57.97 60.98 2dkx h PHE 68 Cb -0.06 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 39.49 2dkx h PHE 68 CO -0.02 0.11 -0.77 0.00 -1.61 0.00 0.00 178.31 176.02 2dkx h ARG 69 N 0.00 0.00 0.00 1.51 3.08 -0.64 -2.28 114.38 116.05 2dkx h ARG 69 Ca -0.00 0.00 -0.06 0.00 0.07 0.00 0.00 59.98 59.99 2dkx h ARG 69 Cb 0.28 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.32 2dkx h ARG 69 CO 0.01 0.15 -0.29 1.96 -1.07 0.00 0.00 179.97 180.73 2dkx h GLN 70 N 0.00 0.00 0.00 0.04 1.08 -0.19 -3.10 115.11 112.94 2dkx h GLN 70 Ca -0.04 0.00 -0.14 0.00 -1.45 0.00 0.00 58.65 57.02 2dkx h GLN 70 Cb 1.20 0.00 -0.03 0.00 -0.05 0.00 0.00 27.48 28.60 2dkx h GLN 70 CO 0.02 0.29 -1.93 2.89 -0.95 0.00 0.00 178.83 179.16 2dkx n ARG 71 N -3.97 0.95 -3.62 1.46 1.85 -1.20 -4.84 116.66 107.30 2dkx n ARG 71 Ca -0.02 -0.08 -0.29 0.00 -1.00 0.00 0.00 57.85 56.45 2dkx n ARG 71 Cb 0.36 -1.40 -0.14 0.00 -1.05 0.00 0.00 32.46 30.23 2dkx n ARG 71 CO 0.00 0.00 0.00 0.45 -0.01 0.00 0.00 177.63 178.07 2dkx s SER 72 N -4.44 3.56 0.03 2.89 0.15 -0.86 -4.97 113.70 110.07 2dkx s SER 72 Ca -0.07 -2.00 -0.22 0.00 0.70 0.00 0.00 55.95 54.37 2dkx s SER 72 Cb 0.08 -0.70 -0.16 0.00 -1.71 0.00 0.00 66.02 63.53 2dkx s SER 72 CO 0.68 -0.35 1.33 1.55 1.20 0.00 0.00 173.24 177.65 2dkx h PRO 73 N 7.49 0.28 0.00 5.44 0.13 -1.81 0.30 132.00 143.82 2dkx h PRO 73 Ca -0.06 -0.14 -0.01 0.00 -0.87 0.00 0.00 66.00 64.91 2dkx h PRO 73 Cb 0.98 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.11 2dkx h PRO 73 CO 0.41 0.68 -0.06 -0.07 -0.23 0.00 0.00 178.00 178.73 2dkx h LEU 74 N -0.12 0.00 0.00 1.56 3.38 -1.94 -3.41 115.31 114.78 2dkx h LEU 74 Ca 0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.99 2dkx h LEU 74 Cb 0.63 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.38 2dkx h LEU 74 CO 0.03 0.06 0.00 0.61 0.09 0.00 0.00 178.44 179.23 2dkx n GLY 75 N -0.58 0.46 5.73 0.83 0.00 -1.16 -4.92 105.19 105.55 2dkx n GLY 75 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.01 2dkx n GLY 75 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2dkx n GLY 76 N 4.21 0.41 0.35 -0.02 0.00 0.10 -1.99 105.19 108.25 2dkx n GLY 76 Ca 0.00 0.19 0.32 0.00 0.00 0.00 0.00 46.02 46.54 2dkx n GLY 76 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 2dkx h ASP 77 N 0.00 0.32 0.27 1.61 1.82 -1.80 0.25 116.42 118.90 2dkx h ASP 77 Ca 0.00 0.23 0.01 0.00 -0.39 0.00 0.00 57.03 56.88 2dkx h ASP 77 Cb 0.00 0.23 -0.03 0.00 0.68 0.00 0.00 39.33 40.21 2dkx h ASP 77 CO 0.00 -0.37 -0.35 0.58 -1.61 0.00 0.00 179.24 177.49 2dkx h VAL 78 N 0.04 0.27 0.56 2.25 2.07 -1.77 0.17 116.25 119.85 2dkx h VAL 78 Ca 0.84 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 68.34 2dkx h VAL 78 Cb 2.27 0.27 -0.02 0.00 -1.52 0.00 0.00 31.29 32.30 2dkx h VAL 78 CO -0.69 0.00 -0.45 -0.07 0.02 0.00 0.00 177.57 176.38 2dkx h LEU 79 N -0.68 -1.19 -1.99 2.57 3.38 -0.78 0.32 115.31 116.95 2dkx h LEU 79 Ca -0.01 0.09 0.20 0.00 0.09 0.00 0.00 57.88 58.25 2dkx h LEU 79 Cb 0.64 0.38 -0.03 0.00 0.09 0.00 0.00 40.66 41.74 2dkx h LEU 79 CO -0.11 -0.64 0.52 -0.74 0.09 0.00 0.00 178.44 177.56 2dkx h HIS 80 N -0.98 0.00 0.02 1.13 2.76 -1.34 0.27 115.15 117.00 2dkx h HIS 80 Ca -0.07 0.00 -0.00 0.00 -2.20 0.00 0.00 60.37 58.10 2dkx h HIS 80 Cb 0.83 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.79 2dkx h HIS 80 CO -0.18 0.00 -0.01 0.00 -1.30 0.00 0.00 177.93 176.44 2dkx h ALA 81 N 1.60 -0.08 -0.01 5.26 0.00 0.31 -2.85 119.26 123.50 2dkx h ALA 81 Ca 0.32 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.23 2dkx h ALA 81 Cb 1.36 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 19.16 2dkx h ALA 81 CO -0.00 -0.08 0.32 1.25 0.00 0.00 0.00 179.25 180.74 2dkx h HIS 82 N -0.25 0.00 0.16 0.00 6.17 -0.20 0.88 115.15 121.92 2dkx h HIS 82 Ca -0.00 0.00 -0.27 0.00 0.71 0.00 0.00 60.37 60.80 2dkx h HIS 82 Cb 0.02 0.00 0.03 0.00 2.52 0.00 0.00 27.41 29.98 2dkx h HIS 82 CO 0.01 0.00 -1.17 1.25 0.71 0.00 0.00 177.93 178.73 2dkx h LEU 83 N 0.00 0.74 -0.91 0.26 5.85 -0.57 -3.32 115.31 117.37 2dkx h LEU 83 Ca 0.00 -0.88 0.24 0.00 0.84 0.00 0.00 57.88 58.08 2dkx h LEU 83 Cb 0.65 -0.24 -0.16 0.00 0.37 0.00 0.00 40.66 41.28 2dkx h LEU 83 CO -0.00 1.56 0.09 -0.78 -0.34 0.00 0.00 178.44 178.97 2dkx h ASP 84 N 0.04 -0.31 -1.00 1.25 1.82 -0.56 0.76 116.42 118.43 2dkx h ASP 84 Ca -0.19 0.24 0.14 0.00 -0.39 0.00 0.00 57.03 56.83 2dkx h ASP 84 Cb 1.89 0.39 -0.09 0.00 0.68 0.00 0.00 39.33 42.20 2dkx h ASP 84 CO 0.22 -0.27 0.63 0.40 -1.61 0.00 0.00 179.24 178.61 2dkx h ILE 85 N 0.08 0.86 0.04 2.25 5.03 -1.66 0.19 117.51 124.31 2dkx h ILE 85 Ca 0.55 -0.32 -0.00 0.00 -0.12 0.00 0.00 64.86 64.98 2dkx h ILE 85 Cb 1.12 -0.14 0.00 0.00 -3.03 0.00 0.00 36.82 34.77 2dkx h ILE 85 CO -0.79 0.17 -0.02 -0.50 -0.68 0.00 0.00 178.15 176.32 2dkx h TRP 86 N 0.92 -0.05 -0.94 1.37 4.06 0.34 -2.65 115.95 119.01 2dkx h TRP 86 Ca 0.52 -0.00 0.28 0.00 2.06 0.00 0.00 58.89 61.75 2dkx h TRP 86 Cb 0.61 0.02 -0.16 0.00 -1.00 0.00 0.00 29.16 28.63 2dkx h TRP 86 CO -0.00 -0.03 0.29 1.57 -3.56 0.00 0.00 178.44 176.71 2dkx h LYS 87 N -0.13 0.15 -0.52 0.49 2.10 -1.24 0.59 116.57 118.01 2dkx h LYS 87 Ca -0.01 -0.01 0.00 0.00 -2.00 0.00 0.00 60.65 58.64 2dkx h LYS 87 Cb 0.04 -0.03 -0.03 0.00 -0.90 0.00 0.00 32.23 31.31 2dkx h LYS 87 CO 0.01 0.10 0.34 1.03 -2.00 0.00 0.00 179.45 178.94 2dkx h SER 88 N 0.16 0.60 0.82 7.07 0.87 -0.72 0.40 113.55 122.74 2dkx h SER 88 Ca 0.63 -0.02 -0.10 0.00 -1.23 0.00 0.00 61.79 61.07 2dkx h SER 88 Cb 1.38 -0.15 -0.01 0.00 -0.44 0.00 0.00 62.40 63.18 2dkx h SER 88 CO -0.72 0.44 -0.48 0.00 -0.53 0.00 0.00 176.83 175.54 2dkx h ALA 89 N 1.19 0.94 0.00 6.23 0.00 0.31 -2.92 119.26 125.01 2dkx h ALA 89 Ca 0.19 -0.44 0.00 0.00 0.00 0.00 0.00 54.91 54.66 2dkx h ALA 89 Cb -0.08 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.63 2dkx h ALA 89 CO -0.04 0.61 -0.36 0.00 0.00 0.00 0.00 179.25 179.46 2dkx h ALA 90 N 1.52 0.79 -0.21 0.00 0.00 0.41 -3.32 119.26 118.43 2dkx h ALA 90 Ca -0.00 0.00 -0.13 0.00 0.00 0.00 0.00 54.91 54.77 2dkx h ALA 90 Cb 1.02 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 18.75 2dkx h ALA 90 CO 0.06 0.00 0.17 0.45 0.00 0.00 0.00 179.25 179.93 2dkx n SER 91 N -2.50 4.69 0.00 0.00 2.88 0.13 -4.97 113.62 113.86 2dkx n SER 91 Ca 0.04 -2.55 0.00 0.00 -1.33 0.00 0.00 58.87 55.03 2dkx n SER 91 Cb 0.48 -0.87 0.00 0.00 -0.75 0.00 0.00 64.21 63.07 2dkx n SER 91 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2dkx n GLY 92 N 0.62 -1.64 0.00 0.46 0.00 -1.25 -4.26 105.19 99.12 2dkx n GLY 92 Ca 0.13 -1.88 0.08 0.00 0.00 0.00 0.00 46.02 44.35 2dkx n GLY 92 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2dkx n PRO 93 N 0.00 0.41 -3.58 1.61 -0.04 -1.26 -4.68 135.00 127.45 2dkx n PRO 93 Ca 0.00 0.04 -0.22 0.00 -0.04 0.00 0.00 63.50 63.28 2dkx n PRO 93 Cb 0.00 -1.50 0.07 0.00 -0.04 0.00 0.00 33.50 32.03 2dkx n PRO 93 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 2dkx n SER 94 N -1.08 -4.46 -4.55 3.54 3.41 -1.26 -4.87 113.62 104.34 2dkx n SER 94 Ca 0.10 -0.61 -0.47 0.00 -0.26 0.00 0.00 58.87 57.64 2dkx n SER 94 Cb 0.07 -4.89 -0.03 0.00 -0.26 0.00 0.00 64.21 59.10 2dkx n SER 94 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 2dkx n SER 95 N -3.04 0.84 0.00 4.04 2.88 -1.26 -5.11 113.62 111.97 2dkx n SER 95 Ca -0.11 1.16 0.00 0.00 -1.33 0.00 0.00 58.87 58.59 2dkx n SER 95 Cb 0.60 -1.20 0.00 0.00 -0.75 0.00 0.00 64.21 62.86 2dkx n SER 95 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42