#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2dkx h SER 2 N 0.00 0.00 -3.99 1.61 0.02 -2.10 -3.46 113.55 105.63 2dkx h SER 2 Ca 0.00 -0.16 -0.50 0.00 -0.84 0.00 0.00 61.79 60.29 2dkx h SER 2 Cb 0.00 0.00 0.05 0.00 0.14 0.00 0.00 62.40 62.59 2dkx h SER 2 CO 0.00 0.65 0.47 -0.44 -1.14 0.00 0.00 176.83 176.37 2dkx s SER 3 N -5.72 6.32 0.00 3.07 0.01 -1.26 -5.02 113.70 111.09 2dkx s SER 3 Ca -0.06 2.26 0.00 0.00 1.31 0.00 0.00 55.95 59.46 2dkx s SER 3 Cb 0.00 -2.60 0.00 0.00 0.21 0.00 0.00 66.02 63.63 2dkx s SER 3 CO 0.15 -0.81 0.00 0.61 0.41 0.00 0.00 173.24 173.60 2dkx n GLY 4 N 0.44 2.23 3.90 3.44 0.00 -1.26 -5.13 105.19 108.80 2dkx n GLY 4 Ca 0.07 -0.09 -0.31 0.00 0.00 0.00 0.00 46.02 45.69 2dkx n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2dkx s SER 5 N 1.00 6.50 0.97 1.61 1.04 -1.26 -5.05 113.70 118.51 2dkx s SER 5 Ca 0.00 0.66 -0.15 0.00 0.48 0.00 0.00 55.95 56.94 2dkx s SER 5 Cb 0.00 -2.12 -0.08 0.00 0.10 0.00 0.00 66.02 63.92 2dkx s SER 5 CO 0.00 -0.03 -0.33 -1.54 0.98 0.00 0.00 173.24 172.32 2dkx n SER 6 N -0.21 -4.48 0.00 7.02 3.41 -1.26 -3.89 113.62 114.21 2dkx n SER 6 Ca -0.02 0.25 0.00 0.00 -0.26 0.00 0.00 58.87 58.84 2dkx n SER 6 Cb 0.52 -0.93 0.00 0.00 -0.26 0.00 0.00 64.21 63.54 2dkx n SER 6 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2dkx n GLY 7 N 2.72 2.55 0.13 5.00 0.00 -1.26 -4.77 105.19 109.57 2dkx n GLY 7 Ca 0.02 -0.76 0.12 0.00 0.00 0.00 0.00 46.02 45.41 2dkx n GLY 7 CO 0.00 0.00 0.00 0.17 0.00 0.00 0.00 173.32 173.49 2dkx h LEU 8 N 0.00 0.00 -1.65 0.99 8.10 -1.91 -3.22 115.31 117.63 2dkx h LEU 8 Ca 0.00 0.00 0.38 0.00 0.11 0.00 0.00 57.88 58.37 2dkx h LEU 8 Cb 0.00 0.00 -0.09 0.00 -0.44 0.00 0.00 40.66 40.13 2dkx h LEU 8 CO 0.00 0.00 0.89 0.11 -4.11 0.00 0.00 178.44 175.33 2dkx h LYS 9 N 0.00 0.13 0.00 0.17 1.79 -1.86 1.36 116.57 118.16 2dkx h LYS 9 Ca 0.00 -0.01 -0.15 0.00 -2.18 0.00 0.00 60.65 58.31 2dkx h LYS 9 Cb 0.48 -0.03 -0.02 0.00 -1.58 0.00 0.00 32.23 31.08 2dkx h LYS 9 CO 0.00 0.08 -0.98 -0.44 -1.08 0.00 0.00 179.45 177.03 2dkx h ASP 10 N 0.13 0.00 0.26 0.86 5.19 -1.98 -3.35 116.42 117.52 2dkx h ASP 10 Ca 0.70 0.00 -0.01 0.00 -0.62 0.00 0.00 57.03 57.10 2dkx h ASP 10 Cb 2.38 0.00 0.00 0.00 0.18 0.00 0.00 39.33 41.89 2dkx h ASP 10 CO -0.21 0.61 -0.13 0.40 -3.12 0.00 0.00 179.24 176.79 2dkx h ILE 11 N 0.00 0.77 -0.95 0.35 2.04 0.16 -2.85 117.51 117.03 2dkx h ILE 11 Ca -0.08 -0.21 0.20 0.00 1.00 0.00 0.00 64.86 65.77 2dkx h ILE 11 Cb 1.53 0.90 -0.11 0.00 -0.74 0.00 0.00 36.82 38.40 2dkx h ILE 11 CO 0.07 0.05 0.53 1.05 0.00 0.00 0.00 178.15 179.84 2dkx h GLU 12 N -0.46 0.60 -0.06 2.37 4.11 -1.56 0.57 114.58 120.15 2dkx h GLU 12 Ca -0.04 -0.04 0.02 0.00 0.07 0.00 0.00 59.36 59.37 2dkx h GLU 12 Cb 0.35 -0.14 -0.00 0.00 0.50 0.00 0.00 28.75 29.46 2dkx h GLU 12 CO 0.06 0.40 0.08 1.15 0.07 0.00 0.00 179.01 180.76 2dkx h THR 13 N 0.62 0.45 0.00 -1.06 2.02 -1.64 0.16 112.91 113.46 2dkx h THR 13 Ca 0.57 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.75 2dkx h THR 13 Cb 0.97 0.94 0.00 0.00 -1.74 0.00 0.00 68.15 68.32 2dkx h THR 13 CO -0.43 0.00 -0.76 0.00 0.37 0.00 0.00 175.52 174.70 2dkx n ALA 14 N -2.29 3.37 0.91 6.16 0.00 0.19 -3.84 120.51 125.01 2dkx n ALA 14 Ca -0.01 -0.35 0.11 0.00 0.00 0.00 0.00 53.44 53.18 2dkx n ALA 14 Cb 0.17 -1.06 -0.01 0.00 0.00 0.00 0.00 19.45 18.55 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 -0.21 0.00 0.00 1.57 -1.33 0.24 116.57 116.84 2dkx h LYS 16 Ca 0.00 0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 2dkx h LYS 16 Cb 0.54 0.05 0.00 0.00 0.08 0.00 0.00 32.23 32.90 2dkx h LYS 16 CO 0.00 0.23 0.00 1.47 -0.57 0.00 0.00 179.45 180.58 2dkx n LEU 17 N -4.93 0.00 -0.01 2.94 -0.00 -1.26 -2.88 117.00 110.86 2dkx n LEU 17 Ca -0.08 0.35 0.08 0.00 -0.00 0.00 0.00 56.01 56.37 2dkx n LEU 17 Cb 0.27 -0.35 -0.13 0.00 -0.00 0.00 0.00 43.42 43.21 2dkx n LEU 17 CO 0.26 -0.04 -0.60 0.18 -0.00 0.00 0.00 177.39 177.19 2dkx n LEU 18 N -1.35 0.12 -3.64 1.47 4.77 -1.21 -5.00 117.00 112.15 2dkx n LEU 18 Ca 0.11 -0.08 -0.24 0.00 -0.03 0.00 0.00 56.01 55.77 2dkx n LEU 18 Cb 0.24 0.00 0.07 0.00 -2.33 0.00 0.00 43.42 41.40 2dkx n LEU 18 CO 0.21 0.03 0.19 -3.20 -1.33 0.00 0.00 177.39 173.29 2dkx n ASN 19 N -1.99 -5.27 -3.91 -1.43 5.15 0.79 -5.00 115.26 103.60 2dkx n ASN 19 Ca -0.02 -0.61 -0.24 0.00 -0.60 0.00 0.00 54.58 53.11 2dkx n ASN 19 Cb 0.42 -4.80 -0.05 0.00 -0.53 0.00 0.00 39.78 34.82 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 -4.80 0.00 -3.70 -1.44 -5.35 -0.95 -5.06 119.36 98.06 2dkx n ILE 20 Ca -0.04 -1.78 -0.36 0.00 -0.27 0.00 0.00 62.75 60.30 2dkx n ILE 20 Cb 0.57 0.38 -0.07 0.00 -1.74 0.00 0.00 39.64 38.79 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 -2.39 5.36 0.53 7.28 -1.32 -1.26 -4.81 115.64 119.03 2dkx s THR 21 Ca 0.02 0.38 0.35 0.00 -1.21 0.00 0.00 61.69 61.23 2dkx s THR 21 Cb 0.00 -3.52 0.54 0.00 -1.51 0.00 0.00 72.50 68.01 2dkx s THR 21 CO 0.01 0.51 1.81 0.00 -2.21 0.00 0.00 174.62 174.74 2dkx h ALA 22 N 5.83 3.04 -2.06 11.08 0.00 -1.95 -3.38 119.26 131.82 2dkx h ALA 22 Ca -0.47 -0.03 -0.58 0.00 0.00 0.00 0.00 54.91 53.83 2dkx h ALA 22 Cb 1.19 0.08 -0.06 0.00 0.00 0.00 0.00 17.79 19.01 2dkx h ALA 22 CO 0.68 -1.38 0.81 0.34 0.00 0.00 0.00 179.25 179.70 2dkx s ASP 23 N -5.20 7.06 0.28 0.00 -1.08 -1.26 -4.83 116.67 111.64 2dkx s ASP 23 Ca -0.05 1.34 0.06 0.00 -0.52 0.00 0.00 52.55 53.38 2dkx s ASP 23 Cb 0.23 -2.54 0.40 0.00 -1.46 0.00 0.00 42.92 39.55 2dkx s ASP 23 CO 0.80 -0.71 1.67 1.55 0.52 0.00 0.00 175.17 179.00 2dkx h PRO 24 N 7.60 0.24 0.00 4.34 0.13 -1.86 -2.62 132.00 139.83 2dkx h PRO 24 Ca -0.20 -0.12 0.00 0.00 -0.87 0.00 0.00 66.00 64.81 2dkx h PRO 24 Cb 1.06 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.20 2dkx h PRO 24 CO 0.99 0.65 0.00 -1.33 -0.23 0.00 0.00 178.00 178.08 2dkx n MET 25 N -3.99 0.25 0.00 0.86 2.81 -1.25 -1.93 117.12 113.87 2dkx n MET 25 Ca -0.02 0.12 0.07 0.00 -1.81 0.00 0.00 57.70 56.06 2dkx n MET 25 Cb 0.51 -1.50 -0.04 0.00 -0.71 0.00 0.00 33.22 31.49 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 -1.28 1.19 -4.50 7.83 8.00 -0.99 -3.03 116.55 123.77 2dkx n ASP 26 Ca 0.08 -1.09 -0.43 0.00 0.71 0.00 0.00 54.79 54.06 2dkx n ASP 26 Cb 0.14 0.71 -0.07 0.00 -0.02 0.00 0.00 41.12 41.87 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 -0.68 1.30 -3.47 1.24 8.01 -0.81 -4.86 117.44 118.17 2dkx n TRP 27 Ca 0.05 0.23 -0.12 0.00 -1.31 0.00 0.00 57.50 56.35 2dkx n TRP 27 Cb 0.28 -2.54 -0.03 0.00 -2.01 0.00 0.00 31.31 27.01 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 9.48 -0.52 0.03 -0.99 1.04 -1.26 -1.31 113.70 120.16 2dkx s SER 28 Ca 1.12 0.16 -0.22 0.00 0.48 0.00 0.00 55.95 57.49 2dkx s SER 28 Cb -0.70 0.52 -0.16 0.00 0.10 0.00 0.00 66.02 65.78 2dkx s SER 28 CO 0.41 -0.78 1.33 1.55 0.98 0.00 0.00 173.24 176.73 2dkx h PRO 29 N 2.22 0.27 -0.40 4.02 0.13 -2.03 -3.38 132.00 132.83 2dkx h PRO 29 Ca -0.29 -0.14 -0.30 0.00 -0.87 0.00 0.00 66.00 64.40 2dkx h PRO 29 Cb 1.25 0.00 -0.24 0.00 0.13 0.00 0.00 31.00 32.15 2dkx h PRO 29 CO 0.36 0.68 -0.69 -1.13 -0.23 0.00 0.00 178.00 176.99 2dkx n SER 30 N -4.63 3.38 0.03 1.44 3.41 -1.26 -4.78 113.62 111.22 2dkx n SER 30 Ca -0.07 -3.75 0.07 0.00 -0.26 0.00 0.00 58.87 54.86 2dkx n SER 30 Cb 0.33 -0.43 0.49 0.00 -0.26 0.00 0.00 64.21 64.35 2dkx n SER 30 CO 0.00 0.00 0.00 0.78 -0.16 0.00 0.00 175.04 175.66 2dkx h ASN 31 N 1.65 0.34 -0.88 4.04 4.21 -1.77 -2.54 115.58 120.64 2dkx h ASN 31 Ca 0.19 -0.01 0.23 0.00 1.21 0.00 0.00 56.30 57.92 2dkx h ASN 31 Cb 1.30 -0.08 -0.15 0.00 -1.12 0.00 0.00 38.32 38.27 2dkx h ASN 31 CO 0.40 0.24 0.09 0.58 -1.29 0.00 0.00 177.43 177.46 2dkx h VAL 32 N 0.40 0.22 -0.99 2.81 2.07 -1.86 0.68 116.25 119.58 2dkx h VAL 32 Ca 0.15 -0.04 0.22 0.00 0.82 0.00 0.00 66.70 67.85 2dkx h VAL 32 Cb 0.11 0.10 -0.09 0.00 -1.52 0.00 0.00 31.29 29.89 2dkx h VAL 32 CO -0.03 0.02 0.62 1.56 0.02 0.00 0.00 177.57 179.76 2dkx h GLN 33 N 0.10 0.54 0.12 1.57 1.08 -1.82 0.02 115.11 116.73 2dkx h GLN 33 Ca 0.53 -0.03 -0.01 0.00 -1.45 0.00 0.00 58.65 57.69 2dkx h GLN 33 Cb 1.04 -0.12 0.00 0.00 -0.05 0.00 0.00 27.48 28.35 2dkx h GLN 33 CO -0.75 0.36 -0.06 0.87 -0.95 0.00 0.00 178.83 178.30 2dkx h LYS 34 N 0.56 -0.16 0.00 1.46 1.57 0.21 -1.60 116.57 118.61 2dkx h LYS 34 Ca 0.56 0.01 0.00 0.00 -1.87 0.00 0.00 60.65 59.35 2dkx h LYS 34 Cb 1.16 0.04 0.00 0.00 0.08 0.00 0.00 32.23 33.50 2dkx h LYS 34 CO -0.31 0.14 0.00 2.35 -0.57 0.00 0.00 179.45 181.06 2dkx h TRP 35 N -0.46 0.00 0.00 -1.35 7.01 -0.97 -2.00 115.95 118.18 2dkx h TRP 35 Ca -0.02 0.00 0.00 0.00 2.11 0.00 0.00 58.89 60.98 2dkx h TRP 35 Cb 0.37 0.00 0.00 0.00 -2.10 0.00 0.00 29.16 27.43 2dkx h TRP 35 CO 0.02 0.00 -0.00 -0.07 -2.79 0.00 0.00 178.44 175.60 2dkx h LEU 36 N 0.00 0.00 -1.73 0.65 3.38 -0.72 -3.26 115.31 113.62 2dkx h LEU 36 Ca 0.00 0.00 0.15 0.00 0.09 0.00 0.00 57.88 58.12 2dkx h LEU 36 Cb 0.12 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.85 2dkx h LEU 36 CO 0.00 0.04 0.62 0.17 0.09 0.00 0.00 178.44 179.36 2dkx h LEU 37 N -0.08 0.00 0.00 1.67 8.10 -1.30 0.36 115.31 124.06 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 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 40.22 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 -3.50 0.00 0.12 0.17 -0.00 -0.76 -2.75 117.44 110.73 2dkx n TRP 38 Ca 0.10 0.00 0.01 0.00 -0.00 0.00 0.00 57.50 57.60 2dkx n TRP 38 Cb 0.81 -0.33 0.31 0.00 -0.00 0.00 0.00 31.31 32.10 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 1.25 -0.69 5.87 2.02 -1.51 -2.66 112.91 117.19 2dkx h THR 39 Ca 0.00 -1.19 0.20 0.00 0.77 0.00 0.00 66.41 66.19 2dkx h THR 39 Cb 0.00 1.50 -0.03 0.00 -1.74 0.00 0.00 68.15 67.89 2dkx h THR 39 CO 0.00 0.36 0.50 -0.08 0.37 0.00 0.00 175.52 176.67 2dkx h GLU 40 N 0.17 0.00 0.00 6.66 4.81 -0.37 0.60 114.58 126.45 2dkx h GLU 40 Ca 0.02 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.25 2dkx h GLU 40 Cb 0.62 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.00 2dkx h GLU 40 CO 0.04 0.00 -0.77 1.25 -0.73 0.00 0.00 179.01 178.80 2dkx h HIS 41 N 0.00 0.00 0.00 0.92 2.76 -1.28 0.20 115.15 117.75 2dkx h HIS 41 Ca 0.33 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.50 2dkx h HIS 41 Cb 1.32 0.00 0.00 0.00 1.55 0.00 0.00 27.41 30.28 2dkx h HIS 41 CO 0.00 0.00 -0.83 1.04 -1.30 0.00 0.00 177.93 176.84 2dkx n GLN 42 N -2.26 0.28 0.00 5.26 6.02 0.19 -4.04 117.38 122.83 2dkx n GLN 42 Ca 0.02 0.04 0.00 0.00 -0.01 0.00 0.00 57.00 57.05 2dkx n GLN 42 Cb 0.47 -1.63 0.00 0.00 1.02 0.00 0.00 30.24 30.10 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 -2.02 0.00 -3.52 1.08 4.02 0.22 -5.01 117.16 111.92 2dkx n TYR 43 Ca 0.03 -0.06 -0.20 0.00 -0.01 0.00 0.00 57.90 57.65 2dkx n TYR 43 Cb 0.44 -0.01 0.08 0.00 -0.02 0.00 0.00 39.34 39.83 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 -0.06 -7.21 -3.15 -0.72 5.12 -0.76 -4.99 116.66 104.88 2dkx n ARG 44 Ca 0.00 0.83 -0.28 0.00 -1.93 0.00 0.00 57.85 56.48 2dkx n ARG 44 Cb 0.05 -5.86 -0.02 0.00 -1.16 0.00 0.00 32.46 25.47 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 -6.82 3.94 1.02 0.55 1.43 0.63 -5.03 118.68 114.41 2dkx s LEU 45 Ca 0.28 0.77 -0.13 0.00 -1.03 0.00 0.00 54.13 54.02 2dkx s LEU 45 Cb -0.12 -3.62 0.20 0.00 0.03 0.00 0.00 46.19 42.67 2dkx s LEU 45 CO 0.73 -0.31 1.09 -2.16 0.23 0.00 0.00 176.35 175.93 2dkx s PRO 46 N -3.94 0.22 -0.53 1.29 0.04 -1.26 -4.79 135.00 126.03 2dkx s PRO 46 Ca 0.45 0.46 -0.27 0.00 0.04 0.00 0.00 61.00 61.67 2dkx s PRO 46 Cb -0.10 -1.72 -0.02 0.00 0.04 0.00 0.00 34.50 32.70 2dkx s PRO 46 CO 0.34 -2.86 1.81 -1.25 0.04 0.00 0.00 177.00 175.08 2dkx s PRO 47 N -4.98 2.86 -0.06 0.56 0.04 -1.26 -4.80 135.00 127.36 2dkx s PRO 47 Ca 0.66 0.82 0.19 0.00 0.04 0.00 0.00 61.00 62.71 2dkx s PRO 47 Cb -0.18 -4.32 -0.24 0.00 0.04 0.00 0.00 34.50 29.80 2dkx s PRO 47 CO 0.58 -2.44 0.45 -1.33 0.04 0.00 0.00 177.00 174.29 2dkx n MET 48 N 8.93 0.66 -0.48 4.56 2.81 -1.26 -4.36 117.12 127.98 2dkx n MET 48 Ca 0.21 0.00 0.40 0.00 -1.81 0.00 0.00 57.70 56.50 2dkx n MET 48 Cb 0.51 -1.61 0.66 0.00 -0.71 0.00 0.00 33.22 32.06 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 1.47 -0.82 0.21 3.03 0.00 -1.26 0.23 105.19 108.06 2dkx n GLY 49 Ca -0.16 0.71 -0.13 0.00 0.00 0.00 0.00 46.02 46.44 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 0.64 0.00 1.61 3.11 -1.98 1.07 116.57 121.02 2dkx h LYS 50 Ca 0.84 -0.49 -0.18 0.00 -2.81 0.00 0.00 60.65 58.01 2dkx h LYS 50 Cb 2.81 0.09 -0.02 0.00 -1.00 0.00 0.00 32.23 34.11 2dkx h LYS 50 CO -0.39 1.11 -0.84 0.00 -2.81 0.00 0.00 179.45 176.53 2dkx h ALA 51 N 0.76 0.61 -0.02 5.00 0.00 0.27 -3.19 119.26 122.68 2dkx h ALA 51 Ca -0.03 -0.73 0.00 0.00 0.00 0.00 0.00 54.91 54.15 2dkx h ALA 51 Cb 1.30 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.98 2dkx h ALA 51 CO 0.14 0.98 -0.05 1.19 0.00 0.00 0.00 179.25 181.50 2dkx n PHE 52 N -3.61 0.00 -0.37 0.00 3.01 0.78 -4.51 117.46 112.76 2dkx n PHE 52 Ca -0.02 0.00 0.30 0.00 1.01 0.00 0.00 57.45 58.74 2dkx n PHE 52 Cb 0.79 0.00 0.56 0.00 -0.01 0.00 0.00 39.48 40.82 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 3.92 0.19 0.00 -1.08 3.07 0.12 1.09 115.11 122.42 2dkx h GLN 53 Ca 0.00 -0.01 -0.17 0.00 0.09 0.00 0.00 58.65 58.56 2dkx h GLN 53 Cb 0.86 -0.04 -0.03 0.00 0.08 0.00 0.00 27.48 28.35 2dkx h GLN 53 CO 0.00 0.12 -1.15 1.05 0.09 0.00 0.00 178.83 178.94 2dkx h GLU 54 N 0.19 0.00 -7.12 0.06 4.11 -1.82 -3.47 114.58 106.54 2dkx h GLU 54 Ca 0.77 0.00 -0.51 0.00 0.07 0.00 0.00 59.36 59.69 2dkx h GLU 54 Cb 2.09 0.00 0.09 0.00 0.50 0.00 0.00 28.75 31.43 2dkx h GLU 54 CO -0.52 0.43 0.42 -0.51 0.07 0.00 0.00 179.01 178.90 2dkx s LEU 55 N -6.08 3.63 0.00 3.06 1.43 0.38 -5.06 118.68 116.04 2dkx s LEU 55 Ca -0.01 2.16 0.02 0.00 -1.03 0.00 0.00 54.13 55.27 2dkx s LEU 55 Cb 0.08 -4.58 -0.01 0.00 0.03 0.00 0.00 46.19 41.72 2dkx s LEU 55 CO 0.80 -1.40 0.07 0.00 0.23 0.00 0.00 176.35 176.05 2dkx n ALA 56 N -1.66 0.38 0.07 4.21 0.00 -1.26 -4.87 120.51 117.37 2dkx n ALA 56 Ca 0.12 -1.54 -0.12 0.00 0.00 0.00 0.00 53.44 51.90 2dkx n ALA 56 Cb 0.51 0.97 -0.05 0.00 0.00 0.00 0.00 19.45 20.88 2dkx n ALA 56 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 2dkx h GLY 57 N 1.08 -0.45 0.63 0.00 0.00 -1.33 -1.32 103.07 101.67 2dkx h GLY 57 Ca -0.25 0.33 0.00 0.00 0.00 0.00 0.00 47.33 47.41 2dkx h GLY 57 CO 0.41 -0.22 -0.33 0.07 0.00 0.00 0.00 176.54 176.47 2dkx h LYS 58 N -0.43 -0.66 -0.11 4.80 2.10 -1.66 -2.65 116.57 117.97 2dkx h LYS 58 Ca 0.06 0.04 0.01 0.00 -2.00 0.00 0.00 60.65 58.77 2dkx h LYS 58 Cb 0.51 0.15 -0.02 0.00 -0.90 0.00 0.00 32.23 31.96 2dkx h LYS 58 CO -0.23 -0.44 -0.17 0.93 -2.00 0.00 0.00 179.45 177.54 2dkx h GLU 59 N -0.68 -0.13 -0.86 0.07 4.39 -1.88 0.87 114.58 116.36 2dkx h GLU 59 Ca -0.02 0.01 0.09 0.00 0.34 0.00 0.00 59.36 59.79 2dkx h GLU 59 Cb 0.62 0.03 -0.11 0.00 -0.10 0.00 0.00 28.75 29.19 2dkx h GLU 59 CO -0.07 -0.09 -0.46 1.28 -1.16 0.00 0.00 179.01 178.51 2dkx n LEU 60 N -3.52 -0.81 0.23 1.33 4.32 -0.51 0.23 117.00 118.27 2dkx n LEU 60 Ca -0.01 1.51 0.07 0.00 -0.02 0.00 0.00 56.01 57.57 2dkx n LEU 60 Cb 0.11 -0.24 0.55 0.00 -1.62 0.00 0.00 43.42 42.22 2dkx n LEU 60 CO 0.01 -1.27 0.88 0.00 -1.22 0.00 0.00 177.39 175.79 2dkx n ALA 62 N -2.41 2.67 -2.18 0.00 0.00 0.64 -4.86 120.51 114.37 2dkx n ALA 62 Ca -0.02 -0.19 -0.19 0.00 0.00 0.00 0.00 53.44 53.04 2dkx n ALA 62 Cb 0.29 -1.38 0.13 0.00 0.00 0.00 0.00 19.45 18.49 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 -1.35 -0.52 -4.23 0.00 2.00 0.31 -5.00 117.12 108.32 2dkx n MET 63 Ca 0.09 -2.02 -0.20 0.00 0.00 0.00 0.00 57.70 55.57 2dkx n MET 63 Cb 0.31 -0.84 -0.12 0.00 0.00 0.00 0.00 33.22 32.57 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 -4.73 1.97 0.09 7.83 0.01 -1.26 -5.02 113.70 112.60 2dkx s SER 64 Ca 0.59 -0.63 -0.18 0.00 1.31 0.00 0.00 55.95 57.04 2dkx s SER 64 Cb -0.02 -0.08 -0.04 0.00 0.21 0.00 0.00 66.02 66.08 2dkx s SER 64 CO 0.40 -0.02 1.01 1.21 0.41 0.00 0.00 173.24 176.25 2dkx n GLU 65 N 1.26 -0.25 -0.31 12.44 2.13 -1.26 0.19 120.64 134.84 2dkx n GLU 65 Ca -0.20 0.99 0.14 0.00 0.66 0.00 0.00 57.16 58.75 2dkx n GLU 65 Cb 0.54 -1.47 0.31 0.00 0.27 0.00 0.00 31.44 31.10 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 0.35 -0.30 5.31 4.81 -1.96 0.97 114.58 123.76 2dkx h GLU 66 Ca 0.09 -0.02 0.02 0.00 -0.13 0.00 0.00 59.36 59.32 2dkx h GLU 66 Cb 0.24 -0.08 -0.02 0.00 0.63 0.00 0.00 28.75 29.51 2dkx h GLU 66 CO -0.54 0.23 0.14 1.96 -0.73 0.00 0.00 179.01 180.07 2dkx h GLN 67 N 0.36 0.29 0.00 1.92 1.08 0.17 -0.55 115.11 118.38 2dkx h GLN 67 Ca 0.57 -0.02 -0.00 0.00 -1.45 0.00 0.00 58.65 57.75 2dkx h GLN 67 Cb 1.11 -0.07 -0.00 0.00 -0.05 0.00 0.00 27.48 28.48 2dkx h GLN 67 CO -0.56 0.19 -0.01 0.74 -0.95 0.00 0.00 178.83 178.24 2dkx h PHE 68 N 0.30 0.00 0.00 2.96 -1.00 0.19 -0.03 116.94 119.36 2dkx h PHE 68 Ca 0.12 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.90 2dkx h PHE 68 Cb 0.05 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.61 2dkx h PHE 68 CO -0.10 0.01 -0.63 0.00 -1.61 0.00 0.00 178.31 175.99 2dkx h ARG 69 N 0.00 0.00 0.00 1.51 3.08 -0.48 -2.57 114.38 115.92 2dkx h ARG 69 Ca -0.00 0.00 -0.05 0.00 0.07 0.00 0.00 59.98 60.00 2dkx h ARG 69 Cb 0.04 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.08 2dkx h ARG 69 CO 0.00 0.00 -0.22 1.96 -1.07 0.00 0.00 179.97 180.64 2dkx h GLN 70 N 0.00 0.00 0.00 0.04 4.20 0.49 -3.19 115.11 116.65 2dkx h GLN 70 Ca 0.00 0.00 -0.29 0.00 0.06 0.00 0.00 58.65 58.42 2dkx h GLN 70 Cb 1.00 0.00 -0.05 0.00 0.30 0.00 0.00 27.48 28.72 2dkx h GLN 70 CO 0.00 0.22 -2.09 2.89 -0.67 0.00 0.00 178.83 179.19 2dkx n ARG 71 N -3.46 1.40 -3.67 1.46 1.85 -1.19 -4.87 116.66 108.18 2dkx n ARG 71 Ca -0.00 -0.01 -0.30 0.00 -1.00 0.00 0.00 57.85 56.55 2dkx n ARG 71 Cb 0.40 -1.41 -0.15 0.00 -1.05 0.00 0.00 32.46 30.26 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 -4.96 3.85 0.01 2.89 0.15 -0.97 -4.96 113.70 109.71 2dkx s SER 72 Ca -0.08 -1.59 -0.23 0.00 0.70 0.00 0.00 55.95 54.75 2dkx s SER 72 Cb 0.05 -0.71 -0.18 0.00 -1.71 0.00 0.00 66.02 63.47 2dkx s SER 72 CO 0.64 -0.42 1.31 1.55 1.20 0.00 0.00 173.24 177.53 2dkx h PRO 73 N 8.11 0.16 0.00 5.44 0.13 -1.83 0.37 132.00 144.38 2dkx h PRO 73 Ca -0.14 -0.08 -0.01 0.00 -0.87 0.00 0.00 66.00 64.89 2dkx h PRO 73 Cb 1.01 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.14 2dkx h PRO 73 CO 0.46 0.60 -0.04 -0.07 -0.23 0.00 0.00 178.00 178.71 2dkx h LEU 74 N -0.27 0.00 0.00 1.56 3.38 -1.95 -3.40 115.31 114.63 2dkx h LEU 74 Ca 0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.98 2dkx h LEU 74 Cb 0.57 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.32 2dkx h LEU 74 CO 0.02 0.04 0.00 0.61 0.09 0.00 0.00 178.44 179.20 2dkx n GLY 75 N -0.93 0.36 6.14 0.83 0.00 -1.16 -4.92 105.19 105.51 2dkx n GLY 75 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.00 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 4.30 0.45 0.41 -0.02 0.00 0.13 -1.81 105.19 108.65 2dkx n GLY 76 Ca 0.00 0.39 0.37 0.00 0.00 0.00 0.00 46.02 46.78 2dkx n GLY 76 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2dkx n ASP 77 N 2.45 0.27 0.01 1.61 -0.08 -1.26 0.76 116.55 120.32 2dkx n ASP 77 Ca 0.00 1.51 -0.11 0.00 -1.51 0.00 0.00 54.79 54.68 2dkx n ASP 77 Cb 0.00 -0.74 -0.05 0.00 2.34 0.00 0.00 41.12 42.67 2dkx n ASP 77 CO 0.00 0.00 0.00 0.58 0.12 0.00 0.00 177.20 177.90 2dkx h VAL 78 N 0.00 0.90 0.84 5.18 2.07 -1.72 0.75 116.25 124.27 2dkx h VAL 78 Ca 0.87 0.00 -0.04 0.00 0.82 0.00 0.00 66.70 68.35 2dkx h VAL 78 Cb 2.61 0.90 0.01 0.00 -1.52 0.00 0.00 31.29 33.29 2dkx h VAL 78 CO -0.59 0.00 -0.40 -0.07 0.02 0.00 0.00 177.57 176.52 2dkx h LEU 79 N -0.02 -0.95 -2.09 2.57 3.38 0.10 0.27 115.31 118.57 2dkx h LEU 79 Ca 0.04 0.03 0.04 0.00 0.09 0.00 0.00 57.88 58.08 2dkx h LEU 79 Cb 0.07 0.25 -0.00 0.00 0.09 0.00 0.00 40.66 41.07 2dkx h LEU 79 CO -0.08 -0.67 0.32 -0.74 0.09 0.00 0.00 178.44 177.36 2dkx h HIS 80 N -1.15 0.00 0.00 1.13 2.76 -1.43 0.41 115.15 116.86 2dkx h HIS 80 Ca -0.12 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.05 2dkx h HIS 80 Cb 0.86 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.82 2dkx h HIS 80 CO 0.03 0.00 -0.04 0.00 -1.30 0.00 0.00 177.93 176.62 2dkx h ALA 81 N 1.47 0.00 0.00 5.26 0.00 -0.29 -2.92 119.26 122.78 2dkx h ALA 81 Ca 0.06 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.87 2dkx h ALA 81 Cb 0.70 0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.53 2dkx h ALA 81 CO -0.00 0.04 0.16 1.58 0.00 0.00 0.00 179.25 181.03 2dkx n HIS 82 N -2.74 0.47 0.01 0.00 -0.00 0.90 -0.92 115.22 112.94 2dkx n HIS 82 Ca -0.01 0.25 -0.22 0.00 -0.00 0.00 0.00 57.72 57.75 2dkx n HIS 82 Cb 0.02 -0.78 -0.14 0.00 -0.00 0.00 0.00 29.99 29.09 2dkx n HIS 82 CO 0.00 0.00 0.00 1.25 -0.00 0.00 0.00 176.34 177.59 2dkx h LEU 83 N 0.00 0.38 -0.96 0.27 5.85 -1.04 -3.36 115.31 116.44 2dkx h LEU 83 Ca 0.00 -0.85 0.30 0.00 0.84 0.00 0.00 57.88 58.16 2dkx h LEU 83 Cb 0.32 -0.12 -0.17 0.00 0.37 0.00 0.00 40.66 41.06 2dkx h LEU 83 CO 0.00 1.65 0.22 -0.78 -0.34 0.00 0.00 178.44 179.19 2dkx h ASP 84 N -0.27 -0.13 -0.91 1.25 3.58 -0.82 1.10 116.42 120.22 2dkx h ASP 84 Ca -0.32 0.25 0.08 0.00 0.42 0.00 0.00 57.03 57.46 2dkx h ASP 84 Cb 1.79 0.37 -0.06 0.00 1.72 0.00 0.00 39.33 43.14 2dkx h ASP 84 CO 0.06 -0.31 0.59 0.40 -2.88 0.00 0.00 179.24 177.09 2dkx h ILE 85 N 0.07 1.02 0.11 2.25 5.03 -1.71 0.15 117.51 124.44 2dkx h ILE 85 Ca 0.65 -0.33 -0.01 0.00 -0.12 0.00 0.00 64.86 65.05 2dkx h ILE 85 Cb 1.44 -0.04 0.00 0.00 -3.03 0.00 0.00 36.82 35.20 2dkx h ILE 85 CO -0.80 0.18 -0.05 -0.50 -0.68 0.00 0.00 178.15 176.29 2dkx h TRP 86 N 0.98 -0.14 -0.94 1.37 4.06 0.10 -2.79 115.95 118.59 2dkx h TRP 86 Ca 0.40 -0.00 0.26 0.00 2.06 0.00 0.00 58.89 61.61 2dkx h TRP 86 Cb 0.29 0.05 -0.14 0.00 -1.00 0.00 0.00 29.16 28.36 2dkx h TRP 86 CO -0.00 -0.09 0.43 1.57 -3.56 0.00 0.00 178.44 176.79 2dkx h LYS 87 N -0.42 0.33 -0.54 0.49 2.10 -1.21 0.48 116.57 117.79 2dkx h LYS 87 Ca -0.02 -0.02 0.00 0.00 -2.00 0.00 0.00 60.65 58.62 2dkx h LYS 87 Cb 0.11 -0.08 -0.03 0.00 -0.90 0.00 0.00 32.23 31.34 2dkx h LYS 87 CO 0.03 0.22 0.35 1.03 -2.00 0.00 0.00 179.45 179.07 2dkx h SER 88 N 0.34 0.63 1.00 7.07 0.87 -0.79 0.77 113.55 123.44 2dkx h SER 88 Ca 0.62 -0.03 -0.10 0.00 -1.23 0.00 0.00 61.79 61.06 2dkx h SER 88 Cb 1.28 -0.16 -0.01 0.00 -0.44 0.00 0.00 62.40 63.07 2dkx h SER 88 CO -0.58 0.47 -0.45 0.00 -0.53 0.00 0.00 176.83 175.74 2dkx h ALA 89 N 1.19 0.88 0.00 6.23 0.00 -0.21 -2.97 119.26 124.38 2dkx h ALA 89 Ca 0.20 -0.41 0.00 0.00 0.00 0.00 0.00 54.91 54.69 2dkx h ALA 89 Cb -0.06 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.66 2dkx h ALA 89 CO -0.04 0.57 -0.08 0.00 0.00 0.00 0.00 179.25 179.70 2dkx h ALA 90 N 1.55 0.95 -0.49 0.00 0.00 0.39 -3.28 119.26 118.37 2dkx h ALA 90 Ca -0.00 0.00 -0.30 0.00 0.00 0.00 0.00 54.91 54.60 2dkx h ALA 90 Cb 1.07 0.00 -0.15 0.00 0.00 0.00 0.00 17.79 18.72 2dkx h ALA 90 CO 0.06 0.00 0.39 0.45 0.00 0.00 0.00 179.25 180.15 2dkx n SER 91 N -2.63 5.30 -0.14 0.00 2.88 0.21 -4.97 113.62 114.27 2dkx n SER 91 Ca 0.05 -2.97 0.00 0.00 -1.33 0.00 0.00 58.87 54.62 2dkx n SER 91 Cb 0.48 -0.91 0.00 0.00 -0.75 0.00 0.00 64.21 63.03 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 0.08 -2.92 0.20 0.46 0.00 -1.24 -3.12 105.19 98.66 2dkx n GLY 92 Ca 0.30 -1.25 -0.13 0.00 0.00 0.00 0.00 46.02 44.94 2dkx n GLY 92 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2dkx h PRO 93 N 0.02 0.64 0.00 1.61 0.13 -1.87 -3.42 132.00 129.10 2dkx h PRO 93 Ca 0.00 -0.34 -0.05 0.00 -0.87 0.00 0.00 66.00 64.74 2dkx h PRO 93 Cb 0.08 0.01 -0.01 0.00 0.13 0.00 0.00 31.00 31.22 2dkx h PRO 93 CO 0.00 0.94 -0.82 0.45 -0.23 0.00 0.00 178.00 178.34 2dkx n SER 94 N -4.32 0.75 -4.00 1.44 2.88 -1.26 -5.03 113.62 104.07 2dkx n SER 94 Ca -0.04 0.11 -0.23 0.00 -1.33 0.00 0.00 58.87 57.37 2dkx n SER 94 Cb 0.45 -0.26 -0.16 0.00 -0.75 0.00 0.00 64.21 63.48 2dkx n SER 94 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 2dkx s SER 95 N -5.68 1.57 0.00 -3.46 0.01 -1.26 -5.19 113.70 99.68 2dkx s SER 95 Ca -0.06 -0.26 0.00 0.00 1.31 0.00 0.00 55.95 56.94 2dkx s SER 95 Cb 0.02 -0.68 0.00 0.00 0.21 0.00 0.00 66.02 65.56 2dkx s SER 95 CO 0.09 0.03 0.00 0.61 0.41 0.00 0.00 173.24 174.37