#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3iqc h ALA 21 N 0.00 0.13 -0.04 0.55 0.00 -2.04 -3.20 119.26 114.66 3iqc h ALA 21 Ca 0.00 -0.92 -0.00 0.00 0.00 0.00 0.00 54.91 53.99 3iqc h ALA 21 Cb 0.00 0.04 -0.00 0.00 0.00 0.00 0.00 17.79 17.83 3iqc h ALA 21 CO 0.00 1.01 0.02 0.87 0.00 0.00 0.00 179.25 181.15 3iqc h LYS 22 N 0.07 0.05 0.20 0.00 1.57 -2.03 -1.74 116.57 114.69 3iqc h LYS 22 Ca -0.14 -0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.64 3iqc h LYS 22 Cb 1.97 -0.01 -0.02 0.00 0.08 0.00 0.00 32.23 34.25 3iqc h LYS 22 CO 0.20 0.04 -0.20 1.25 -0.57 0.00 0.00 179.45 180.16 3iqc h LEU 23 N 0.05 -0.54 -0.48 2.94 5.85 -1.99 0.33 115.31 121.47 3iqc h LEU 23 Ca 0.01 0.05 0.01 0.00 0.84 0.00 0.00 57.88 58.80 3iqc h LEU 23 Cb 0.01 0.19 -0.03 0.00 0.37 0.00 0.00 40.66 41.20 3iqc h LEU 23 CO -0.00 -0.30 0.30 0.40 -0.34 0.00 0.00 178.44 178.50 3iqc h ILE 24 N -0.43 1.10 -0.43 4.05 2.04 -1.42 -2.09 117.51 120.32 3iqc h ILE 24 Ca 0.00 -0.21 0.08 0.00 1.00 0.00 0.00 64.86 65.74 3iqc h ILE 24 Cb 0.41 0.43 -0.08 0.00 -0.74 0.00 0.00 36.82 36.84 3iqc h ILE 24 CO -0.05 0.11 -0.06 -0.08 0.00 0.00 0.00 178.15 178.07 3iqc h GLU 25 N 0.62 0.05 -0.74 2.37 4.81 -1.10 -0.72 114.58 119.87 3iqc h GLU 25 Ca 0.18 -0.00 0.01 0.00 -0.13 0.00 0.00 59.36 59.42 3iqc h GLU 25 Cb -0.04 -0.01 -0.04 0.00 0.63 0.00 0.00 28.75 29.29 3iqc h GLU 25 CO -0.06 0.03 0.49 0.52 -0.73 0.00 0.00 179.01 179.27 3iqc h MET 26 N 0.05 0.96 -0.39 1.92 2.86 -0.40 0.40 114.93 120.32 3iqc h MET 26 Ca 0.21 -0.06 -0.06 0.00 -2.06 0.00 0.00 59.70 57.73 3iqc h MET 26 Cb 0.32 -0.22 -0.01 0.00 0.06 0.00 0.00 31.60 31.75 3iqc h MET 26 CO -0.40 0.63 0.01 -0.07 1.06 0.00 0.00 176.91 178.13 3iqc h LEU 27 N 0.99 0.68 -1.07 1.22 3.38 -0.65 -0.69 115.31 119.16 3iqc h LEU 27 Ca 0.27 -0.30 -0.02 0.00 0.09 0.00 0.00 57.88 57.92 3iqc h LEU 27 Cb -0.09 -0.18 -0.04 0.00 0.09 0.00 0.00 40.66 40.44 3iqc h LEU 27 CO -0.06 0.82 0.38 1.88 0.09 0.00 0.00 178.44 181.54 3iqc h TYR 28 N 0.52 1.02 -0.24 1.13 0.05 -0.61 -2.26 116.97 116.58 3iqc h TYR 28 Ca 0.11 -0.03 -0.12 0.00 0.05 0.00 0.00 58.73 58.74 3iqc h TYR 28 Cb 0.47 -0.32 -0.01 0.00 1.01 0.00 0.00 36.73 37.87 3iqc h TYR 28 CO 0.04 0.73 -0.36 0.93 -1.05 0.00 0.00 178.16 178.44 3iqc h GLU 29 N 1.04 0.53 -0.34 4.88 5.08 -0.70 -2.28 114.58 122.79 3iqc h GLU 29 Ca 0.26 -0.25 -0.00 0.00 -1.00 0.00 0.00 59.36 58.37 3iqc h GLU 29 Cb 0.06 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.29 3iqc h GLU 29 CO -0.04 0.82 0.21 0.78 -1.00 0.00 0.00 179.01 179.78 3iqc h GLY 30 N 1.06 0.49 0.77 -3.84 0.00 -0.70 -1.23 103.07 99.62 3iqc h GLY 30 Ca 0.05 -0.20 0.04 0.00 0.00 0.00 0.00 47.33 47.22 3iqc h GLY 30 CO 0.07 0.19 0.25 -2.22 0.00 0.00 0.00 176.54 174.83 3iqc h ILE 31 N 0.45 0.98 -0.84 2.60 2.04 -1.36 0.55 117.51 121.93 3iqc h ILE 31 Ca 0.12 -0.17 0.03 0.00 1.00 0.00 0.00 64.86 65.84 3iqc h ILE 31 Cb -0.01 0.45 -0.05 0.00 -0.74 0.00 0.00 36.82 36.47 3iqc h ILE 31 CO -0.02 0.09 0.55 -0.07 0.00 0.00 0.00 178.15 178.70 3iqc h LEU 32 N 0.49 0.92 0.04 1.44 3.38 -0.70 0.22 115.31 121.11 3iqc h LEU 32 Ca 0.20 -0.01 -0.17 0.00 0.09 0.00 0.00 57.88 57.99 3iqc h LEU 32 Cb 0.10 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 40.62 3iqc h LEU 32 CO -0.14 0.64 -0.90 -0.09 0.09 0.00 0.00 178.44 178.05 3iqc h ARG 33 N 1.07 0.09 -0.01 1.13 2.43 -0.98 -2.15 114.38 115.97 3iqc h ARG 33 Ca 0.33 -0.16 -0.11 0.00 -0.81 0.00 0.00 59.98 59.23 3iqc h ARG 33 Cb -0.02 0.06 -0.02 0.00 -0.42 0.00 0.00 29.97 29.57 3iqc h ARG 33 CO -0.09 1.07 -0.52 0.74 -1.51 0.00 0.00 179.97 179.67 3iqc h PHE 34 N -0.75 0.02 -0.08 2.20 0.04 -0.70 0.18 116.94 117.84 3iqc h PHE 34 Ca -0.22 -0.01 -0.04 0.00 2.80 0.00 0.00 57.97 60.51 3iqc h PHE 34 Cb 1.37 -0.00 -0.00 0.00 2.20 0.00 0.00 35.95 39.52 3iqc h PHE 34 CO 0.17 0.53 -0.10 0.77 -0.60 0.00 0.00 178.31 179.08 3iqc h SER 35 N 0.01 0.22 -1.01 2.17 0.02 -0.60 0.24 113.55 114.61 3iqc h SER 35 Ca -0.00 -0.52 0.03 0.00 -0.84 0.00 0.00 61.79 60.46 3iqc h SER 35 Cb 0.92 -0.06 -0.06 0.00 0.14 0.00 0.00 62.40 63.34 3iqc h SER 35 CO 0.07 0.69 0.66 -1.28 -1.14 0.00 0.00 176.83 175.83 3iqc h SER 36 N -0.25 1.11 -0.14 3.07 0.87 -1.10 0.21 113.55 117.32 3iqc h SER 36 Ca 0.01 -0.01 -0.06 0.00 -1.23 0.00 0.00 61.79 60.50 3iqc h SER 36 Cb 0.64 -0.26 -0.00 0.00 -0.44 0.00 0.00 62.40 62.34 3iqc h SER 36 CO 0.02 0.77 -0.15 1.56 -0.53 0.00 0.00 176.83 178.50 3iqc h GLN 37 N 1.29 0.34 -0.99 2.24 4.20 -0.42 -2.17 115.11 119.60 3iqc h GLN 37 Ca 0.40 -0.19 0.09 0.00 0.06 0.00 0.00 58.65 59.02 3iqc h GLN 37 Cb -0.02 0.01 -0.08 0.00 0.30 0.00 0.00 27.48 27.69 3iqc h GLN 37 CO -0.12 0.74 0.64 0.00 -0.67 0.00 0.00 178.83 179.42 3iqc h ALA 38 N 0.60 1.48 0.21 3.87 0.00 0.26 -1.79 119.26 123.89 3iqc h ALA 38 Ca 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.93 3iqc h ALA 38 Cb 0.68 -0.25 -0.03 0.00 0.00 0.00 0.00 17.79 18.19 3iqc h ALA 38 CO 0.04 0.32 -0.42 -0.22 0.00 0.00 0.00 179.25 178.96 3iqc h LYS 39 N 1.07 -0.66 -0.90 0.00 3.64 -0.48 -2.33 116.57 116.91 3iqc h LYS 39 Ca 0.46 0.05 0.17 0.00 -1.27 0.00 0.00 60.65 60.06 3iqc h LYS 39 Cb 0.34 0.15 -0.07 0.00 -0.41 0.00 0.00 32.23 32.24 3iqc h LYS 39 CO -0.22 -0.44 0.58 -0.09 -2.27 0.00 0.00 179.45 177.02 3iqc h ARG 40 N -0.69 0.56 0.00 1.90 9.65 -0.70 0.11 114.38 125.21 3iqc h ARG 40 Ca -0.02 -0.03 -0.05 0.00 -1.10 0.00 0.00 59.98 58.77 3iqc h ARG 40 Cb 0.65 -0.13 -0.01 0.00 -1.39 0.00 0.00 29.97 29.10 3iqc h ARG 40 CO -0.17 0.37 -0.24 0.00 2.80 0.00 0.00 179.97 182.74 3iqc h ILE 42 N 0.00 1.29 -0.72 0.00 2.04 -0.35 0.23 117.51 119.99 3iqc h ILE 42 Ca -0.00 -2.04 0.02 0.00 1.00 0.00 0.00 64.86 63.83 3iqc h ILE 42 Cb 0.62 2.14 -0.04 0.00 -0.74 0.00 0.00 36.82 38.80 3iqc h ILE 42 CO 0.03 0.64 0.47 -0.33 0.00 0.00 0.00 178.15 178.96 3iqc h GLU 43 N 0.44 0.91 -0.09 2.37 5.08 -1.10 -2.55 114.58 119.64 3iqc h GLU 43 Ca -0.08 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.23 3iqc h GLU 43 Cb 1.47 -0.21 0.00 0.00 0.50 0.00 0.00 28.75 30.52 3iqc h GLU 43 CO 0.17 0.60 0.00 0.09 -1.00 0.00 0.00 179.01 178.87 3iqc n ASN 44 N -4.61 1.46 -3.85 1.42 3.02 -0.85 -4.95 115.26 106.90 3iqc n ASN 44 Ca 0.07 -1.59 -0.35 0.00 -0.03 0.00 0.00 54.58 52.69 3iqc n ASN 44 Cb 0.05 -0.06 0.02 0.00 -0.61 0.00 0.00 39.78 39.18 3iqc n ASN 44 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 3iqc n GLU 45 N 0.16 -0.88 -3.60 3.52 1.02 -0.84 -4.98 120.64 115.04 3iqc n GLU 45 Ca 0.17 0.43 -0.40 0.00 -0.02 0.00 0.00 57.16 57.34 3iqc n GLU 45 Cb 0.32 -2.99 -0.11 0.00 -0.02 0.00 0.00 31.44 28.64 3iqc n GLU 45 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 3iqc s ASP 46 N -3.33 5.67 -0.14 1.62 1.01 0.74 -4.99 116.67 117.25 3iqc s ASP 46 Ca 0.33 -1.26 -0.28 0.00 0.71 0.00 0.00 52.55 52.05 3iqc s ASP 46 Cb -0.16 -2.00 -0.25 0.00 1.01 0.00 0.00 42.92 41.52 3iqc s ASP 46 CO 0.91 -0.46 0.74 0.40 0.21 0.00 0.00 175.17 176.97 3iqc h ILE 47 N 5.99 1.73 -0.83 0.77 1.08 -1.94 -2.57 117.51 121.74 3iqc h ILE 47 Ca -0.24 -2.31 0.08 0.00 -0.39 0.00 0.00 64.86 62.01 3iqc h ILE 47 Cb 1.09 3.27 -0.07 0.00 -3.07 0.00 0.00 36.82 38.05 3iqc h ILE 47 CO 0.71 0.59 0.48 -0.33 -0.69 0.00 0.00 178.15 178.91 3iqc h GLU 48 N -1.00 0.82 -0.37 2.37 3.07 -1.97 -1.74 114.58 115.76 3iqc h GLU 48 Ca -0.01 -0.05 -0.12 0.00 -0.50 0.00 0.00 59.36 58.68 3iqc h GLU 48 Cb 0.98 -0.18 -0.01 0.00 -0.84 0.00 0.00 28.75 28.69 3iqc h GLU 48 CO -0.00 0.54 -0.27 0.87 -1.40 0.00 0.00 179.01 178.75 3iqc h LYS 49 N 0.84 0.77 -0.05 2.33 1.57 -1.96 -2.67 116.57 117.40 3iqc h LYS 49 Ca 0.38 -0.33 -0.00 0.00 -1.87 0.00 0.00 60.65 58.83 3iqc h LYS 49 Cb 0.29 -0.02 -0.00 0.00 0.08 0.00 0.00 32.23 32.58 3iqc h LYS 49 CO -0.22 0.95 0.02 -0.22 -0.57 0.00 0.00 179.45 179.41 3iqc h LYS 50 N 0.66 0.07 -0.09 3.15 3.64 -0.92 -0.71 116.57 122.38 3iqc h LYS 50 Ca 0.08 -0.01 0.04 0.00 -1.27 0.00 0.00 60.65 59.49 3iqc h LYS 50 Cb 0.79 -0.01 -0.05 0.00 -0.41 0.00 0.00 32.23 32.55 3iqc h LYS 50 CO 0.07 0.19 -0.19 0.82 -2.27 0.00 0.00 179.45 178.07 3iqc h ILE 51 N -0.06 0.53 -0.20 2.00 2.04 -1.37 0.26 117.51 120.72 3iqc h ILE 51 Ca 0.02 0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.90 3iqc h ILE 51 Cb 0.14 0.53 -0.03 0.00 -0.74 0.00 0.00 36.82 36.73 3iqc h ILE 51 CO -0.00 0.00 -0.16 0.22 0.00 0.00 0.00 178.15 178.21 3iqc h TYR 52 N -0.26 -0.51 -0.72 1.37 3.20 -1.28 0.23 116.97 119.00 3iqc h TYR 52 Ca 0.08 0.03 -0.02 0.00 3.14 0.00 0.00 58.73 61.96 3iqc h TYR 52 Cb 0.38 0.25 -0.03 0.00 1.54 0.00 0.00 36.73 38.86 3iqc h TYR 52 CO -0.28 -0.12 0.37 1.88 -1.64 0.00 0.00 178.16 178.37 3iqc h TYR 53 N -0.06 1.02 -0.81 -3.82 0.05 -0.89 -1.60 116.97 110.86 3iqc h TYR 53 Ca 0.03 -0.04 -0.01 0.00 0.05 0.00 0.00 58.73 58.77 3iqc h TYR 53 Cb 0.14 -0.32 -0.04 0.00 1.01 0.00 0.00 36.73 37.52 3iqc h TYR 53 CO -0.80 0.74 0.48 0.82 -1.05 0.00 0.00 178.16 178.34 3iqc h ILE 54 N 1.00 1.23 -0.25 -2.88 2.04 -0.23 -1.38 117.51 117.04 3iqc h ILE 54 Ca 0.25 -0.53 0.07 0.00 1.00 0.00 0.00 64.86 65.66 3iqc h ILE 54 Cb 0.08 0.11 -0.01 0.00 -0.74 0.00 0.00 36.82 36.26 3iqc h ILE 54 CO -0.04 0.25 0.20 0.78 0.00 0.00 0.00 178.15 179.34 3iqc h ASN 55 N 1.12 0.00 -0.03 1.72 2.35 0.40 0.19 115.58 121.33 3iqc h ASN 55 Ca 0.29 0.00 -0.25 0.00 -0.55 0.00 0.00 56.30 55.79 3iqc h ASN 55 Cb -0.02 0.00 0.02 0.00 0.05 0.00 0.00 38.32 38.36 3iqc h ASN 55 CO -0.05 0.00 -0.96 0.03 -1.65 0.00 0.00 177.43 174.80 3iqc h ARG 56 N 0.00 0.72 -0.36 0.81 2.47 -0.64 -0.18 114.38 117.20 3iqc h ARG 56 Ca 0.12 -0.71 -0.16 0.00 -1.26 0.00 0.00 59.98 57.97 3iqc h ARG 56 Cb 0.51 0.19 -0.00 0.00 -1.65 0.00 0.00 29.97 29.01 3iqc h ARG 56 CO -0.00 1.30 -0.41 0.28 0.56 0.00 0.00 179.97 181.70 3iqc h VAL 57 N 0.43 1.27 -0.63 2.04 2.07 -0.58 -2.73 116.25 118.13 3iqc h VAL 57 Ca -0.10 -1.58 0.03 0.00 0.82 0.00 0.00 66.70 65.86 3iqc h VAL 57 Cb 1.60 1.44 -0.04 0.00 -1.52 0.00 0.00 31.29 32.77 3iqc h VAL 57 CO 0.19 0.53 0.39 0.74 0.02 0.00 0.00 177.57 179.43 3iqc h THR 58 N 0.72 1.08 0.00 2.57 2.02 -0.62 -0.03 112.91 118.65 3iqc h THR 58 Ca 0.05 -0.26 -0.01 0.00 0.77 0.00 0.00 66.41 66.96 3iqc h THR 58 Cb 1.00 0.25 -0.00 0.00 -1.74 0.00 0.00 68.15 67.66 3iqc h THR 58 CO 0.10 0.14 -0.05 0.44 0.37 0.00 0.00 175.52 176.52 3iqc h ASP 59 N 0.76 0.00 0.00 4.18 5.19 -0.73 -2.25 116.42 123.58 3iqc h ASP 59 Ca 0.25 0.00 -0.00 0.00 -0.62 0.00 0.00 57.03 56.66 3iqc h ASP 59 Cb 0.02 0.00 -0.00 0.00 0.18 0.00 0.00 39.33 39.53 3iqc h ASP 59 CO -0.10 0.05 -0.01 0.40 -3.12 0.00 0.00 179.24 176.45 3iqc h ILE 60 N 0.00 1.21 -0.27 0.35 2.04 -0.75 -1.56 117.51 118.52 3iqc h ILE 60 Ca -0.00 -1.91 0.08 0.00 1.00 0.00 0.00 64.86 64.03 3iqc h ILE 60 Cb 0.12 2.28 -0.01 0.00 -0.74 0.00 0.00 36.82 38.47 3iqc h ILE 60 CO 0.01 0.41 0.26 -0.26 0.00 0.00 0.00 178.15 178.56 3iqc h PHE 61 N -1.00 0.00 -0.03 1.37 0.04 -1.25 0.18 116.94 116.25 3iqc h PHE 61 Ca -0.00 0.00 -0.02 0.00 2.80 0.00 0.00 57.97 60.75 3iqc h PHE 61 Cb 0.68 0.00 -0.00 0.00 2.20 0.00 0.00 35.95 38.83 3iqc h PHE 61 CO 0.19 0.00 -0.05 1.15 -0.60 0.00 0.00 178.31 178.99 3iqc h THR 62 N 0.00 1.43 -0.28 -1.55 2.02 -1.32 0.22 112.91 113.43 3iqc h THR 62 Ca 0.13 -1.34 0.06 0.00 0.77 0.00 0.00 66.41 66.03 3iqc h THR 62 Cb 0.64 2.25 -0.08 0.00 -1.74 0.00 0.00 68.15 69.22 3iqc h THR 62 CO -0.00 0.36 -0.33 -0.08 0.37 0.00 0.00 175.52 175.84 3iqc h GLU 63 N -0.43 -0.31 -0.26 6.66 4.81 -0.45 0.10 114.58 124.70 3iqc h GLU 63 Ca 0.00 0.02 0.06 0.00 -0.13 0.00 0.00 59.36 59.32 3iqc h GLU 63 Cb 0.61 0.07 -0.07 0.00 0.63 0.00 0.00 28.75 29.99 3iqc h GLU 63 CO 0.01 -0.20 -0.26 -0.07 -0.73 0.00 0.00 179.01 177.75 3iqc h LEU 64 N -0.32 -0.85 -1.15 1.64 3.38 -0.58 -1.60 115.31 115.83 3iqc h LEU 64 Ca 0.14 0.15 0.13 0.00 0.09 0.00 0.00 57.88 58.38 3iqc h LEU 64 Cb 0.54 0.40 -0.08 0.00 0.09 0.00 0.00 40.66 41.61 3iqc h LEU 64 CO -0.46 -0.29 0.60 -0.07 0.09 0.00 0.00 178.44 178.31 3iqc h LEU 65 N -0.26 0.80 -0.36 1.67 3.38 0.02 -1.89 115.31 118.67 3iqc h LEU 65 Ca 0.14 0.04 0.00 0.00 0.09 0.00 0.00 57.88 58.15 3iqc h LEU 65 Cb 0.48 -0.12 0.00 0.00 0.09 0.00 0.00 40.66 41.11 3iqc h LEU 65 CO -0.41 0.42 0.00 0.59 0.09 0.00 0.00 178.44 179.13 3iqc n ASN 66 N -4.58 0.32 -0.45 -0.43 3.02 0.30 -3.72 115.26 109.72 3iqc n ASN 66 Ca 0.18 0.58 0.08 0.00 -0.03 0.00 0.00 54.58 55.39 3iqc n ASN 66 Cb 0.39 -0.65 0.17 0.00 -0.61 0.00 0.00 39.78 39.09 3iqc n ASN 66 CO 0.00 0.00 0.00 2.30 -2.62 0.00 0.00 177.26 176.94 3iqc n ILE 67 N -1.85 1.85 -2.78 2.41 -5.35 -0.71 -5.02 119.36 107.91 3iqc n ILE 67 Ca 0.03 -1.84 -0.40 0.00 -0.27 0.00 0.00 62.75 60.27 3iqc n ILE 67 Cb 0.19 -0.08 -0.06 0.00 -1.74 0.00 0.00 39.64 37.94 3iqc n ILE 67 CO 0.00 0.00 0.00 -0.76 -1.76 0.00 0.00 176.55 174.03 3iqc s LEU 68 N -2.45 4.63 -0.29 7.28 1.43 -1.22 -5.04 118.68 123.03 3iqc s LEU 68 Ca 0.31 1.91 -0.11 0.00 -1.03 0.00 0.00 54.13 55.22 3iqc s LEU 68 Cb 0.26 -3.59 -0.04 0.00 0.03 0.00 0.00 46.19 42.85 3iqc s LEU 68 CO 0.06 0.16 0.18 -0.62 0.23 0.00 0.00 176.35 176.36 3iqc s ASP 69 N -1.19 5.89 0.10 2.29 -1.08 -1.26 -4.98 116.67 116.43 3iqc s ASP 69 Ca 0.41 -0.14 0.26 0.00 -0.52 0.00 0.00 52.55 52.55 3iqc s ASP 69 Cb -0.25 -2.09 0.67 0.00 -1.46 0.00 0.00 42.92 39.78 3iqc s ASP 69 CO 0.31 -0.09 1.57 -1.22 0.52 0.00 0.00 175.17 176.26 3iqc n TYR 70 N 5.05 0.44 -0.07 -5.34 4.01 -1.26 -2.28 117.16 117.70 3iqc n TYR 70 Ca -0.14 0.13 -0.08 0.00 -0.16 0.00 0.00 57.90 57.64 3iqc n TYR 70 Cb 0.51 -0.62 -0.04 0.00 -0.31 0.00 0.00 39.34 38.88 3iqc n TYR 70 CO 0.00 0.00 0.00 0.93 -0.46 0.00 0.00 176.86 177.33 3iqc h GLU 71 N 0.00 0.00 0.13 -0.72 5.08 -1.93 -3.26 114.58 113.88 3iqc h GLU 71 Ca 0.00 0.00 -0.28 0.00 -1.00 0.00 0.00 59.36 58.08 3iqc h GLU 71 Cb 0.65 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.90 3iqc h GLU 71 CO 0.00 0.30 -1.25 0.87 -1.00 0.00 0.00 179.01 177.93 3iqc h LYS 72 N -1.00 0.27 -0.01 2.33 6.56 -2.01 -3.21 116.57 119.51 3iqc h LYS 72 Ca -0.08 -0.47 0.00 0.00 -1.06 0.00 0.00 60.65 59.04 3iqc h LYS 72 Cb 0.62 0.17 0.00 0.00 -0.57 0.00 0.00 32.23 32.46 3iqc h LYS 72 CO -0.05 1.22 0.00 0.41 -2.06 0.00 0.00 179.45 178.98 3iqc n GLY 73 N 1.54 -0.91 1.40 3.86 0.00 -0.97 -4.95 105.19 105.17 3iqc n GLY 73 Ca -0.09 -0.17 0.00 0.00 0.00 0.00 0.00 46.02 45.76 3iqc n GLY 73 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3iqc n GLY 74 N 0.89 0.39 0.27 -0.02 0.00 -1.21 -1.19 105.19 104.32 3iqc n GLY 74 Ca 0.18 0.10 -0.08 0.00 0.00 0.00 0.00 46.02 46.22 3iqc n GLY 74 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 3iqc h GLU 75 N 0.00 0.82 0.04 1.61 4.81 -1.92 -2.75 114.58 117.18 3iqc h GLU 75 Ca 0.00 -0.33 -0.22 0.00 -0.13 0.00 0.00 59.36 58.68 3iqc h GLU 75 Cb 0.00 -0.04 -0.02 0.00 0.63 0.00 0.00 28.75 29.32 3iqc h GLU 75 CO 0.00 0.95 -1.03 0.28 -0.73 0.00 0.00 179.01 178.48 3iqc h VAL 76 N 0.72 1.61 -0.23 0.32 2.07 -1.61 -0.33 116.25 118.80 3iqc h VAL 76 Ca 0.10 -3.15 0.04 0.00 0.82 0.00 0.00 66.70 64.51 3iqc h VAL 76 Cb 0.73 2.78 -0.04 0.00 -1.52 0.00 0.00 31.29 33.24 3iqc h VAL 76 CO 0.06 0.91 -0.00 0.00 0.02 0.00 0.00 177.57 178.55 3iqc h ALA 77 N 0.90 0.20 0.17 1.67 0.00 -1.14 0.22 119.26 121.28 3iqc h ALA 77 Ca -0.05 0.06 0.01 0.00 0.00 0.00 0.00 54.91 54.94 3iqc h ALA 77 Cb 1.75 0.11 -0.03 0.00 0.00 0.00 0.00 17.79 19.62 3iqc h ALA 77 CO 0.15 -0.42 -0.25 0.28 0.00 0.00 0.00 179.25 179.00 3iqc h VAL 78 N 0.07 0.45 -1.02 0.00 2.07 -1.16 -1.54 116.25 115.12 3iqc h VAL 78 Ca 0.11 0.00 0.25 0.00 0.82 0.00 0.00 66.70 67.88 3iqc h VAL 78 Cb 0.14 0.45 -0.09 0.00 -1.52 0.00 0.00 31.29 30.27 3iqc h VAL 78 CO -0.18 0.00 0.65 0.22 0.02 0.00 0.00 177.57 178.27 3iqc h TYR 79 N -0.49 0.72 0.07 1.57 3.20 -0.32 -1.77 116.97 119.95 3iqc h TYR 79 Ca 0.01 0.02 -0.27 0.00 3.14 0.00 0.00 58.73 61.64 3iqc h TYR 79 Cb 0.49 -0.21 0.01 0.00 1.54 0.00 0.00 36.73 38.56 3iqc h TYR 79 CO -0.20 0.09 -1.12 -0.07 -1.64 0.00 0.00 178.16 175.22 3iqc h LEU 80 N 0.46 0.68 -0.27 2.82 3.38 -0.10 -0.63 115.31 121.65 3iqc h LEU 80 Ca 0.58 -0.61 0.06 0.00 0.09 0.00 0.00 57.88 58.01 3iqc h LEU 80 Cb 1.37 -0.21 -0.07 0.00 0.09 0.00 0.00 40.66 41.84 3iqc h LEU 80 CO -0.31 1.42 -0.19 0.74 0.09 0.00 0.00 178.44 180.20 3iqc h THR 81 N 0.24 0.48 -0.46 0.22 2.02 -0.47 0.53 112.91 115.47 3iqc h THR 81 Ca -0.14 0.00 0.07 0.00 0.77 0.00 0.00 66.41 67.11 3iqc h THR 81 Cb 1.79 0.48 -0.03 0.00 -1.74 0.00 0.00 68.15 68.65 3iqc h THR 81 CO 0.20 0.00 0.31 1.23 0.37 0.00 0.00 175.52 177.63 3iqc h GLY 82 N -0.17 0.44 0.28 2.16 0.00 -1.02 0.03 103.07 104.78 3iqc h GLY 82 Ca 0.15 -0.14 -0.06 0.00 0.00 0.00 0.00 47.33 47.28 3iqc h GLY 82 CO -0.37 0.10 -0.25 -2.00 0.00 0.00 0.00 176.54 174.02 3iqc h LEU 83 N 0.35 0.16 -0.35 3.11 5.85 0.12 -2.72 115.31 121.83 3iqc h LEU 83 Ca 0.20 -0.93 -0.13 0.00 0.84 0.00 0.00 57.88 57.86 3iqc h LEU 83 Cb 0.37 -0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.34 3iqc h LEU 83 CO -0.05 1.08 -0.30 1.88 -0.34 0.00 0.00 178.44 180.71 3iqc h TYR 84 N -0.73 0.97 -0.62 1.25 0.05 0.20 0.71 116.97 118.80 3iqc h TYR 84 Ca -0.04 -0.28 -0.08 0.00 0.05 0.00 0.00 58.73 58.38 3iqc h TYR 84 Cb 1.15 -0.21 -0.03 0.00 1.01 0.00 0.00 36.73 38.65 3iqc h TYR 84 CO 0.23 1.06 0.08 1.79 -1.05 0.00 0.00 178.16 180.27 3iqc h THR 85 N 0.60 1.26 -0.62 -2.88 1.35 -1.12 -2.02 112.91 109.48 3iqc h THR 85 Ca 0.06 -1.03 0.01 0.00 -0.55 0.00 0.00 66.41 64.90 3iqc h THR 85 Cb 0.88 0.70 -0.03 0.00 -1.73 0.00 0.00 68.15 67.96 3iqc h THR 85 CO 0.08 0.38 0.41 -0.74 -0.25 0.00 0.00 175.52 175.40 3iqc h HIS 86 N 0.96 0.78 -0.42 4.73 -0.00 -1.33 -2.64 115.15 117.23 3iqc h HIS 86 Ca 0.19 0.02 -0.02 0.00 -0.00 0.00 0.00 60.37 60.55 3iqc h HIS 86 Cb 0.45 -0.26 -0.02 0.00 -0.00 0.00 0.00 27.41 27.57 3iqc h HIS 86 CO 0.03 0.49 0.17 1.96 -0.00 0.00 0.00 177.93 180.57 3iqc h GLN 87 N 0.84 0.59 -0.30 5.26 7.50 -0.13 -0.87 115.11 127.99 3iqc h GLN 87 Ca 0.23 -0.08 -0.16 0.00 0.50 0.00 0.00 58.65 59.14 3iqc h GLN 87 Cb -0.10 -0.11 -0.01 0.00 0.05 0.00 0.00 27.48 27.32 3iqc h GLN 87 CO -0.05 0.49 -0.45 0.82 -1.50 0.00 0.00 178.83 178.14 3iqc h ILE 88 N 0.59 1.29 -0.08 2.54 2.04 -1.32 -0.04 117.51 122.53 3iqc h ILE 88 Ca 0.14 -1.64 -0.02 0.00 1.00 0.00 0.00 64.86 64.34 3iqc h ILE 88 Cb 0.12 1.53 -0.00 0.00 -0.74 0.00 0.00 36.82 37.73 3iqc h ILE 88 CO -0.01 0.53 -0.04 0.50 0.00 0.00 0.00 178.15 179.13 3iqc h LYS 89 N 0.63 0.16 -0.56 2.37 3.64 -1.01 0.13 116.57 121.93 3iqc h LYS 89 Ca 0.04 -0.07 0.08 0.00 -1.27 0.00 0.00 60.65 59.43 3iqc h LYS 89 Cb 1.03 -0.00 -0.07 0.00 -0.41 0.00 0.00 32.23 32.77 3iqc h LYS 89 CO 0.10 0.53 0.20 0.28 -2.27 0.00 0.00 179.45 178.29 3iqc h VAL 90 N -0.21 0.79 0.33 2.00 2.07 -1.21 -0.65 116.25 119.37 3iqc h VAL 90 Ca 0.02 -0.13 -0.01 0.00 0.82 0.00 0.00 66.70 67.40 3iqc h VAL 90 Cb 0.48 0.38 -0.01 0.00 -1.52 0.00 0.00 31.29 30.62 3iqc h VAL 90 CO 0.01 0.07 -0.24 -0.07 0.02 0.00 0.00 177.57 177.36 3iqc h LEU 91 N 0.38 -0.62 -1.09 2.57 3.38 -0.85 -1.64 115.31 117.44 3iqc h LEU 91 Ca 0.28 0.05 0.29 0.00 0.09 0.00 0.00 57.88 58.58 3iqc h LEU 91 Cb 0.33 0.20 -0.13 0.00 0.09 0.00 0.00 40.66 41.14 3iqc h LEU 91 CO -0.28 -0.37 0.61 0.74 0.09 0.00 0.00 178.44 179.23 3iqc h THR 92 N -0.57 0.43 0.04 0.22 2.02 -0.41 0.24 112.91 114.88 3iqc h THR 92 Ca -0.03 -0.15 -0.00 0.00 0.77 0.00 0.00 66.41 67.00 3iqc h THR 92 Cb 0.49 -0.04 0.00 0.00 -1.74 0.00 0.00 68.15 66.86 3iqc h THR 92 CO 0.00 0.08 -0.02 1.56 0.37 0.00 0.00 175.52 177.51 3iqc h GLN 93 N 0.43 -0.06 -0.82 6.66 4.20 -0.73 0.21 115.11 125.01 3iqc h GLN 93 Ca 0.68 0.00 0.11 0.00 0.06 0.00 0.00 58.65 59.50 3iqc h GLN 93 Cb 1.51 0.01 -0.08 0.00 0.30 0.00 0.00 27.48 29.22 3iqc h GLN 93 CO -0.49 0.40 0.45 0.00 -0.67 0.00 0.00 178.83 178.52 3iqc h ALA 94 N 0.39 1.18 0.75 3.87 0.00 -0.45 0.54 119.26 125.53 3iqc h ALA 94 Ca -0.01 0.05 -0.04 0.00 0.00 0.00 0.00 54.91 54.92 3iqc h ALA 94 Cb 0.48 -0.09 0.01 0.00 0.00 0.00 0.00 17.79 18.18 3iqc h ALA 94 CO 0.01 0.03 -0.36 -0.97 0.00 0.00 0.00 179.25 177.97 3iqc h ASN 95 N 0.73 -0.85 -0.36 0.00 -0.73 -0.48 -1.08 115.58 112.81 3iqc h ASN 95 Ca 0.41 0.02 -0.08 0.00 1.87 0.00 0.00 56.30 58.52 3iqc h ASN 95 Cb 0.44 0.22 -0.01 0.00 0.27 0.00 0.00 38.32 39.24 3iqc h ASN 95 CO -0.28 -0.57 -0.08 0.58 -0.37 0.00 0.00 177.43 176.72 3iqc h VAL 96 N -1.07 1.28 -0.40 2.57 2.07 0.77 -3.04 116.25 118.42 3iqc h VAL 96 Ca -0.10 -1.13 0.00 0.00 0.82 0.00 0.00 66.70 66.28 3iqc h VAL 96 Cb 0.78 1.28 0.00 0.00 -1.52 0.00 0.00 31.29 31.83 3iqc h VAL 96 CO 0.17 0.37 0.00 -1.84 0.02 0.00 0.00 177.57 176.29 3iqc n GLU 97 N -4.41 3.15 -3.83 1.57 0.28 0.18 -5.00 120.64 112.58 3iqc n GLU 97 Ca -0.02 -2.57 -0.25 0.00 -0.16 0.00 0.00 57.16 54.16 3iqc n GLU 97 Cb 0.34 -1.65 0.01 0.00 1.43 0.00 0.00 31.44 31.57 3iqc n GLU 97 CO 0.00 0.00 0.00 0.09 -0.16 0.00 0.00 177.13 177.06 3iqc n ASN 98 N 0.31 -1.76 -4.33 -1.84 3.02 -0.44 -4.97 115.26 105.26 3iqc n ASN 98 Ca 0.19 -0.87 -0.36 0.00 -0.03 0.00 0.00 54.58 53.52 3iqc n ASN 98 Cb 0.73 -3.70 -0.14 0.00 -0.61 0.00 0.00 39.78 36.06 3iqc n ASN 98 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 3iqc s ASP 99 N -4.11 4.57 0.03 6.41 -1.08 -1.05 -5.00 116.67 116.45 3iqc s ASP 99 Ca 0.17 -0.46 -0.11 0.00 -0.52 0.00 0.00 52.55 51.63 3iqc s ASP 99 Cb -0.09 -1.79 -0.33 0.00 -1.46 0.00 0.00 42.92 39.26 3iqc s ASP 99 CO 0.84 -0.06 0.98 0.00 0.52 0.00 0.00 175.17 177.45 3iqc h ALA 100 N 8.14 -0.02 -0.89 3.66 0.00 -1.93 -3.24 119.26 124.98 3iqc h ALA 100 Ca -0.39 -0.92 0.26 0.00 0.00 0.00 0.00 54.91 53.86 3iqc h ALA 100 Cb 1.15 0.18 -0.04 0.00 0.00 0.00 0.00 17.79 19.09 3iqc h ALA 100 CO 0.60 0.85 0.82 0.66 0.00 0.00 0.00 179.25 182.17 3iqc h SER 101 N 0.12 0.00 0.00 0.00 4.64 -2.00 0.36 113.55 116.67 3iqc h SER 101 Ca -0.24 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 60.99 3iqc h SER 101 Cb 2.10 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 64.20 3iqc h SER 101 CO 0.24 0.00 -0.35 0.11 -0.87 0.00 0.00 176.83 175.95 3iqc h LYS 102 N 0.00 0.24 -0.82 4.77 1.57 -1.97 -2.84 116.57 117.52 3iqc h LYS 102 Ca 0.42 -0.26 0.11 0.00 -1.87 0.00 0.00 60.65 59.05 3iqc h LYS 102 Cb 2.06 0.07 -0.06 0.00 0.08 0.00 0.00 32.23 34.38 3iqc h LYS 102 CO -0.00 0.98 0.53 0.82 -0.57 0.00 0.00 179.45 181.21 3iqc h ILE 103 N -0.40 0.91 -0.30 1.86 2.04 -1.07 -0.53 117.51 120.03 3iqc h ILE 103 Ca -0.04 -0.24 0.05 0.00 1.00 0.00 0.00 64.86 65.62 3iqc h ILE 103 Cb 1.10 0.14 -0.04 0.00 -0.74 0.00 0.00 36.82 37.28 3iqc h ILE 103 CO 0.07 0.13 0.03 0.44 0.00 0.00 0.00 178.15 178.82 3iqc h ASP 104 N 0.71 -0.05 -1.00 1.72 3.32 -1.25 0.38 116.42 120.25 3iqc h ASP 104 Ca 0.39 0.06 0.17 0.00 0.02 0.00 0.00 57.03 57.66 3iqc h ASP 104 Cb 0.53 0.09 -0.10 0.00 0.22 0.00 0.00 39.33 40.07 3iqc h ASP 104 CO -0.16 0.01 0.62 -0.07 -1.72 0.00 0.00 179.24 177.92 3iqc h LEU 105 N 0.13 0.83 0.09 1.55 3.38 -0.86 0.22 115.31 120.66 3iqc h LEU 105 Ca 0.14 0.08 -0.00 0.00 0.09 0.00 0.00 57.88 58.19 3iqc h LEU 105 Cb 0.17 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 40.85 3iqc h LEU 105 CO -0.21 0.35 -0.04 0.58 0.09 0.00 0.00 178.44 179.20 3iqc h VAL 106 N 0.84 1.16 -0.85 1.22 2.07 -0.78 -2.36 116.25 117.54 3iqc h VAL 106 Ca 0.55 -1.13 0.15 0.00 0.82 0.00 0.00 66.70 67.09 3iqc h VAL 106 Cb 0.75 1.85 -0.15 0.00 -1.52 0.00 0.00 31.29 32.23 3iqc h VAL 106 CO -0.34 0.27 -0.29 0.18 0.02 0.00 0.00 177.57 177.40 3iqc n LEU 107 N -4.90 -0.47 0.25 2.57 4.32 0.13 -1.05 117.00 117.84 3iqc n LEU 107 Ca -0.08 1.48 0.11 0.00 -0.02 0.00 0.00 56.01 57.50 3iqc n LEU 107 Cb 0.27 -0.38 0.63 0.00 -1.62 0.00 0.00 43.42 42.32 3iqc n LEU 107 CO 0.31 -1.36 0.91 0.78 -1.22 0.00 0.00 177.39 176.80 3iqc h ASN 108 N 0.00 0.00 0.25 -1.43 4.21 -0.42 -0.01 115.58 118.18 3iqc h ASN 108 Ca 0.34 0.00 -0.01 0.00 1.21 0.00 0.00 56.30 57.83 3iqc h ASN 108 Cb 0.55 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.75 3iqc h ASN 108 CO -0.86 0.17 -0.12 0.58 -1.29 0.00 0.00 177.43 175.91 3iqc h VAL 109 N 0.00 0.00 -0.73 2.81 2.07 -0.55 -2.17 116.25 117.68 3iqc h VAL 109 Ca -0.00 -0.67 0.13 0.00 0.82 0.00 0.00 66.70 66.99 3iqc h VAL 109 Cb 0.48 0.00 -0.09 0.00 -1.52 0.00 0.00 31.29 30.16 3iqc h VAL 109 CO 0.02 0.00 0.28 0.00 0.02 0.00 0.00 177.57 177.90 3iqc h ALA 110 N -1.18 1.01 -0.13 1.67 0.00 -1.25 0.33 119.26 119.71 3iqc h ALA 110 Ca -0.03 0.11 0.04 0.00 0.00 0.00 0.00 54.91 55.03 3iqc h ALA 110 Cb 0.26 0.09 -0.07 0.00 0.00 0.00 0.00 17.79 18.07 3iqc h ALA 110 CO 0.06 -0.21 -0.46 0.00 0.00 0.00 0.00 179.25 178.64 3iqc h ARG 111 N 0.44 -0.51 -1.00 0.00 3.08 -1.08 0.62 114.38 115.93 3iqc h ARG 111 Ca 0.39 0.03 0.07 0.00 0.07 0.00 0.00 59.98 60.55 3iqc h ARG 111 Cb 0.58 0.12 -0.07 0.00 0.08 0.00 0.00 29.97 30.68 3iqc h ARG 111 CO -0.39 -0.34 0.65 0.78 -1.07 0.00 0.00 179.97 179.60 3iqc h GLY 112 N -0.53 1.53 0.95 0.04 0.00 -0.65 -0.28 103.07 104.14 3iqc h GLY 112 Ca 0.06 -0.47 -0.07 0.00 0.00 0.00 0.00 47.33 46.85 3iqc h GLY 112 CO -0.41 0.33 -0.01 1.41 0.00 0.00 0.00 176.54 177.85 3iqc h LEU 113 N 1.17 0.71 -0.47 3.11 3.38 0.73 -2.87 115.31 121.06 3iqc h LEU 113 Ca 0.44 -0.31 -0.17 0.00 0.09 0.00 0.00 57.88 57.92 3iqc h LEU 113 Cb 0.18 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.74 3iqc h LEU 113 CO -0.18 0.85 -0.65 0.25 0.09 0.00 0.00 178.44 178.80 3iqc h LEU 114 N 0.54 0.53 -0.37 1.67 5.85 0.66 -0.36 115.31 123.83 3iqc h LEU 114 Ca 0.11 -0.32 -0.02 0.00 0.84 0.00 0.00 57.88 58.49 3iqc h LEU 114 Cb 0.49 -0.15 -0.02 0.00 0.37 0.00 0.00 40.66 41.35 3iqc h LEU 114 CO 0.02 1.04 0.14 -0.08 -0.34 0.00 0.00 178.44 179.22 3iqc h GLU 115 N 0.33 0.55 -0.31 1.25 4.81 -1.14 -2.60 114.58 117.48 3iqc h GLU 115 Ca -0.01 -0.11 0.06 0.00 -0.13 0.00 0.00 59.36 59.17 3iqc h GLU 115 Cb 1.21 -0.09 -0.06 0.00 0.63 0.00 0.00 28.75 30.44 3iqc h GLU 115 CO 0.12 0.54 -0.07 0.00 -0.73 0.00 0.00 179.01 178.87 3iqc h ALA 116 N 0.98 0.21 0.53 2.92 0.00 -1.32 -2.32 119.26 120.25 3iqc h ALA 116 Ca 0.12 0.12 -0.02 0.00 0.00 0.00 0.00 54.91 55.14 3iqc h ALA 116 Cb 0.20 0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.21 3iqc h ALA 116 CO -0.01 -0.46 -0.47 2.35 0.00 0.00 0.00 179.25 180.66 3iqc h TRP 117 N 0.01 -1.29 -0.45 0.00 2.91 -0.98 -2.70 115.95 113.45 3iqc h TRP 117 Ca 0.15 0.00 0.09 0.00 1.13 0.00 0.00 58.89 60.26 3iqc h TRP 117 Cb 0.23 0.49 -0.08 0.00 -0.51 0.00 0.00 29.16 29.29 3iqc h TRP 117 CO -0.29 -0.65 -0.04 0.00 -1.03 0.00 0.00 178.44 176.43 3iqc h ARG 118 N -0.99 0.07 -0.65 2.65 3.08 -1.54 -2.49 114.38 114.50 3iqc h ARG 118 Ca -0.06 -0.00 0.14 0.00 0.07 0.00 0.00 59.98 60.12 3iqc h ARG 118 Cb 0.85 -0.02 -0.12 0.00 0.08 0.00 0.00 29.97 30.77 3iqc h ARG 118 CO -0.03 0.04 -0.04 1.49 -1.07 0.00 0.00 179.97 180.36 3iqc h GLU 119 N 0.07 0.08 0.00 0.04 4.57 -1.34 -3.52 114.58 114.47 3iqc h GLU 119 Ca 0.22 -0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.40 3iqc h GLU 119 Cb 0.33 -0.02 0.00 0.00 -0.16 0.00 0.00 28.75 28.91 3iqc h GLU 119 CO -0.41 0.05 0.00 -0.89 -1.18 0.00 0.00 179.01 176.59