#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1sqq n ARG 2 N 0.00 -0.21 -0.11 1.61 1.74 -1.26 -5.04 116.66 113.39 1sqq n ARG 2 Ca 0.00 0.63 -0.15 0.00 -0.77 0.00 0.00 57.85 57.56 1sqq n ARG 2 Cb 0.00 -1.21 -0.12 0.00 -1.02 0.00 0.00 32.46 30.12 1sqq n ARG 2 CO 0.00 0.00 0.00 1.04 -1.52 0.00 0.00 177.63 177.15 1sqq n GLN 3 N 0.06 0.67 -0.00 5.56 6.02 -1.26 -5.06 117.38 123.37 1sqq n GLN 3 Ca -0.01 0.11 0.00 0.00 -0.01 0.00 0.00 57.00 57.09 1sqq n GLN 3 Cb 0.02 -1.48 0.00 0.00 1.02 0.00 0.00 30.24 29.80 1sqq n GLN 3 CO 0.00 0.00 0.00 1.19 -1.01 0.00 0.00 177.06 177.24 1sqq n PHE 4 N -3.10 0.00 -0.40 1.08 0.99 -1.26 -4.94 117.46 109.83 1sqq n PHE 4 Ca -0.40 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.05 1sqq n PHE 4 Cb 0.98 -0.01 0.00 0.00 -1.00 0.00 0.00 39.48 39.45 1sqq n PHE 4 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.76 177.17 1sqq n GLY 5 N 2.98 1.97 0.67 1.37 0.00 -1.26 -4.86 105.19 106.07 1sqq n GLY 5 Ca 0.00 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.06 1sqq n GLY 5 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1sqq n HIS 6 N -2.00 0.00 -0.03 1.61 8.25 -1.26 -4.94 115.22 116.85 1sqq n HIS 6 Ca 0.00 -0.52 -0.00 0.00 -0.26 0.00 0.00 57.72 56.94 1sqq n HIS 6 Cb 0.00 -0.12 -0.00 0.00 1.12 0.00 0.00 29.99 30.99 1sqq n HIS 6 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1sqq h LEU 7 N 0.37 0.00 -7.00 2.41 3.38 -1.97 -3.44 115.31 109.06 1sqq h LEU 7 Ca -0.06 0.00 0.06 0.00 0.09 0.00 0.00 57.88 57.98 1sqq h LEU 7 Cb 1.39 0.00 -0.15 0.00 0.09 0.00 0.00 40.66 41.99 1sqq h LEU 7 CO 0.02 0.26 0.40 -0.89 0.09 0.00 0.00 178.44 178.33 1sqq s THR 8 N -1.31 0.00 0.13 0.22 2.01 -1.26 -5.11 115.64 110.32 1sqq s THR 8 Ca -0.01 0.00 -0.31 0.00 0.31 0.00 0.00 61.69 61.68 1sqq s THR 8 Cb 0.00 -1.00 -0.08 0.00 0.01 0.00 0.00 72.50 71.43 1sqq s THR 8 CO 0.01 0.00 1.34 -0.60 -0.69 0.00 0.00 174.62 174.68 1sqq s ARG 9 N -3.19 4.36 -0.05 4.92 3.52 -1.26 -5.04 118.95 122.21 1sqq s ARG 9 Ca 0.03 2.03 -0.02 0.00 -0.13 0.00 0.00 55.73 57.64 1sqq s ARG 9 Cb -0.01 -3.24 0.03 0.00 -1.56 0.00 0.00 34.95 30.17 1sqq s ARG 9 CO -0.09 -0.36 0.10 0.08 -0.81 0.00 0.00 175.30 174.22 1sqq s VAL 10 N 0.79 -0.04 -0.01 7.11 1.01 -1.26 -5.16 120.40 122.85 1sqq s VAL 10 Ca 0.61 0.15 0.05 0.00 0.00 0.00 0.00 61.98 62.80 1sqq s VAL 10 Cb -0.36 -0.18 -0.01 0.00 0.00 0.00 0.00 36.38 35.83 1sqq s VAL 10 CO 0.32 0.06 -0.15 -0.13 0.00 0.00 0.00 175.10 175.20 1sqq s ARG 11 N 0.93 1.23 -0.37 2.72 0.52 -1.26 -4.93 118.95 117.78 1sqq s ARG 11 Ca -0.07 -0.58 0.00 0.00 -0.52 0.00 0.00 55.73 54.56 1sqq s ARG 11 Cb -0.10 -1.20 0.00 0.00 0.52 0.00 0.00 34.95 34.18 1sqq s ARG 11 CO -0.04 0.33 0.00 0.72 0.02 0.00 0.00 175.30 176.33 1sqq n HIS 12 N 2.61 -0.08 -3.78 -0.53 8.25 -1.26 -5.02 115.22 115.41 1sqq n HIS 12 Ca -0.15 0.00 -0.37 0.00 -0.26 0.00 0.00 57.72 56.94 1sqq n HIS 12 Cb 0.55 -1.26 -0.13 0.00 1.12 0.00 0.00 29.99 30.27 1sqq n HIS 12 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1sqq s VAL 13 N -2.16 3.64 0.29 1.59 1.01 -1.26 -5.09 120.40 118.42 1sqq s VAL 13 Ca 0.00 -1.16 -0.22 0.00 0.00 0.00 0.00 61.98 60.60 1sqq s VAL 13 Cb 0.00 -3.06 -0.09 0.00 0.00 0.00 0.00 36.38 33.23 1sqq s VAL 13 CO 0.00 -0.16 0.83 -0.63 0.00 0.00 0.00 175.10 175.15 1sqq s ILE 14 N 1.38 4.42 -0.21 2.22 1.01 -1.26 -5.08 121.20 123.68 1sqq s ILE 14 Ca -0.02 1.49 -0.02 0.00 0.00 0.00 0.00 60.65 62.09 1sqq s ILE 14 Cb -0.19 -3.87 0.06 0.00 0.01 0.00 0.00 42.46 38.46 1sqq s ILE 14 CO 0.02 0.10 0.02 -0.89 0.00 0.00 0.00 174.94 174.19 1sqq s THR 15 N -1.66 0.75 -0.31 2.92 2.01 -1.26 -5.12 115.64 112.97 1sqq s THR 15 Ca 0.48 -0.73 -0.20 0.00 0.31 0.00 0.00 61.69 61.56 1sqq s THR 15 Cb -0.16 -1.21 -0.01 0.00 0.01 0.00 0.00 72.50 71.12 1sqq s THR 15 CO 0.21 -0.20 0.61 -0.31 -0.69 0.00 0.00 174.62 174.24 1sqq s TYR 16 N 1.75 3.21 0.28 4.92 1.51 -1.26 -5.05 117.35 122.71 1sqq s TYR 16 Ca -0.02 0.54 0.12 0.00 -1.01 0.00 0.00 57.07 56.70 1sqq s TYR 16 Cb -0.17 -2.97 -0.05 0.00 -0.11 0.00 0.00 41.96 38.65 1sqq s TYR 16 CO -0.08 -0.48 -0.19 -1.12 -1.11 0.00 0.00 175.55 172.57 1sqq s SER 17 N 1.65 3.63 -0.03 2.29 0.01 -1.26 -5.16 113.70 114.84 1sqq s SER 17 Ca 0.24 -1.01 0.03 0.00 1.31 0.00 0.00 55.95 56.52 1sqq s SER 17 Cb -0.15 -0.32 0.00 0.00 0.21 0.00 0.00 66.02 65.76 1sqq s SER 17 CO 0.12 0.04 -0.11 -0.22 0.41 0.00 0.00 173.24 173.48 1sqq s LEU 18 N -3.50 1.84 0.24 2.44 2.96 -1.26 -5.14 118.68 116.25 1sqq s LEU 18 Ca 0.30 -0.22 -0.31 0.00 -0.22 0.00 0.00 54.13 53.68 1sqq s LEU 18 Cb -0.05 -0.63 -0.14 0.00 0.50 0.00 0.00 46.19 45.87 1sqq s LEU 18 CO 0.15 0.09 1.21 -0.24 -1.32 0.00 0.00 176.35 176.25 1sqq n SER 19 N 3.20 1.91 0.27 3.68 2.88 -1.26 -4.90 113.62 119.40 1sqq n SER 19 Ca -0.18 1.16 0.13 0.00 -1.33 0.00 0.00 58.87 58.65 1sqq n SER 19 Cb 0.54 -1.33 0.80 0.00 -0.75 0.00 0.00 64.21 63.48 1sqq n SER 19 CO 0.00 0.00 0.00 -0.65 -1.23 0.00 0.00 175.04 173.16 1sqq h PRO 20 N 3.22 0.00 0.00 -1.46 0.11 -2.01 0.61 132.00 132.48 1sqq h PRO 20 Ca -0.43 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.68 1sqq h PRO 20 Cb 1.32 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.43 1sqq h PRO 20 CO 0.69 0.00 0.00 1.19 -0.21 0.00 0.00 178.00 179.67 1sqq n PHE 21 N -4.10 0.00 0.81 0.65 3.01 -1.26 -2.75 117.46 113.82 1sqq n PHE 21 Ca -0.02 0.00 0.11 0.00 1.01 0.00 0.00 57.45 58.55 1sqq n PHE 21 Cb 0.13 -0.47 0.10 0.00 -0.01 0.00 0.00 39.48 39.22 1sqq n PHE 21 CO 0.00 0.00 0.00 0.39 1.01 0.00 0.00 176.76 178.16 1sqq n GLU 22 N -1.47 0.13 -4.44 -1.08 -0.58 0.20 -5.01 120.64 108.38 1sqq n GLU 22 Ca 0.08 0.01 -0.21 0.00 -0.42 0.00 0.00 57.16 56.61 1sqq n GLU 22 Cb 0.32 -1.55 -0.14 0.00 -0.57 0.00 0.00 31.44 29.51 1sqq n GLU 22 CO 0.00 0.00 0.00 1.14 -0.48 0.00 0.00 177.13 177.79 1sqq s GLN 23 N -3.08 1.04 0.01 3.49 -2.07 -1.11 -5.05 119.66 112.89 1sqq s GLN 23 Ca 0.08 -0.76 -0.29 0.00 -1.82 0.00 0.00 55.36 52.56 1sqq s GLN 23 Cb 0.16 -1.07 -0.03 0.00 -1.09 0.00 0.00 33.01 30.98 1sqq s GLN 23 CO 0.76 0.27 0.95 -0.98 -1.32 0.00 0.00 175.29 174.97 1sqq s ARG 24 N -1.05 4.56 0.49 9.60 1.70 -1.26 -4.91 118.95 128.09 1sqq s ARG 24 Ca 0.03 1.37 0.27 0.00 -0.47 0.00 0.00 55.73 56.93 1sqq s ARG 24 Cb -0.08 -3.45 1.15 0.00 -0.57 0.00 0.00 34.95 32.01 1sqq s ARG 24 CO 0.01 -0.00 1.92 0.00 -1.08 0.00 0.00 175.30 176.15 1sqq h ALA 25 N 6.63 1.05 -2.73 7.88 0.00 -1.99 -3.31 119.26 126.80 1sqq h ALA 25 Ca -0.41 -0.13 -0.61 0.00 0.00 0.00 0.00 54.91 53.76 1sqq h ALA 25 Cb 1.22 -0.02 -0.41 0.00 0.00 0.00 0.00 17.79 18.57 1sqq h ALA 25 CO 0.75 0.18 -0.68 1.19 0.00 0.00 0.00 179.25 180.69 1sqq n PHE 26 N -3.34 2.37 -2.23 0.00 3.01 -1.26 -5.09 117.46 110.92 1sqq n PHE 26 Ca -0.00 -4.06 -0.43 0.00 1.01 0.00 0.00 57.45 53.97 1sqq n PHE 26 Cb 0.36 -0.44 -0.02 0.00 -0.01 0.00 0.00 39.48 39.37 1sqq n PHE 26 CO 0.00 0.00 0.00 -1.25 1.01 0.00 0.00 176.76 176.52 1sqq s PRO 27 N -1.37 4.10 -1.30 -1.08 0.04 -1.25 -4.10 135.00 130.04 1sqq s PRO 27 Ca 0.30 1.79 -0.01 0.00 0.04 0.00 0.00 61.00 63.12 1sqq s PRO 27 Cb 0.02 -3.90 0.01 0.00 0.04 0.00 0.00 34.50 30.67 1sqq s PRO 27 CO -0.14 -0.90 0.77 0.72 0.04 0.00 0.00 177.00 177.49 1sqq n HIS 28 N 7.22 -1.99 -0.15 0.56 8.25 -1.26 -4.87 115.22 122.97 1sqq n HIS 28 Ca 0.16 0.86 -0.10 0.00 -0.26 0.00 0.00 57.72 58.38 1sqq n HIS 28 Cb 0.44 -4.49 -0.01 0.00 1.12 0.00 0.00 29.99 27.06 1sqq n HIS 28 CO 0.00 0.00 0.00 -0.92 0.64 0.00 0.00 176.34 176.06 1sqq h TYR 29 N -1.90 0.87 0.07 4.41 5.03 -1.98 -0.13 116.97 123.33 1sqq h TYR 29 Ca -0.61 -0.15 -0.24 0.00 2.58 0.00 0.00 58.73 60.31 1sqq h TYR 29 Cb 1.36 -0.22 -0.01 0.00 1.55 0.00 0.00 36.73 39.40 1sqq h TYR 29 CO 0.47 0.85 -1.28 0.74 -1.32 0.00 0.00 178.16 177.61 1sqq h PHE 30 N 0.64 0.25 -0.64 -3.82 0.04 -1.94 -2.57 116.94 108.90 1sqq h PHE 30 Ca 0.13 -0.19 0.13 0.00 2.80 0.00 0.00 57.97 60.84 1sqq h PHE 30 Cb 0.50 -0.01 -0.10 0.00 2.20 0.00 0.00 35.95 38.54 1sqq h PHE 30 CO 0.04 1.50 0.04 0.77 -0.60 0.00 0.00 178.31 180.06 1sqq h SER 31 N -0.57 -0.21 0.27 2.17 0.02 -1.94 -2.54 113.55 110.77 1sqq h SER 31 Ca -0.30 0.15 -0.33 0.00 -0.84 0.00 0.00 61.79 60.47 1sqq h SER 31 Cb 1.56 0.25 -0.06 0.00 0.14 0.00 0.00 62.40 64.30 1sqq h SER 31 CO -0.03 -0.09 -2.00 0.29 -1.14 0.00 0.00 176.83 173.85 1sqq n LYS 32 N -5.25 0.66 0.20 3.45 5.02 -0.07 -4.62 118.16 117.55 1sqq n LYS 32 Ca 0.10 0.18 -0.11 0.00 -2.02 0.00 0.00 58.31 56.46 1sqq n LYS 32 Cb 0.37 -1.68 -0.06 0.00 -0.02 0.00 0.00 35.03 33.65 1sqq n LYS 32 CO 0.00 0.00 0.00 0.78 -0.52 0.00 0.00 177.40 177.66 1sqq h GLY 33 N 3.43 -0.60 0.36 0.72 0.00 -1.08 -3.12 103.07 102.79 1sqq h GLY 33 Ca -0.40 0.22 0.09 0.00 0.00 0.00 0.00 47.33 47.25 1sqq h GLY 33 CO 0.05 -0.22 0.20 1.19 0.00 0.00 0.00 176.54 177.76 1sqq h ILE 34 N -1.08 0.75 -0.92 2.60 6.09 -1.61 0.12 117.51 123.46 1sqq h ILE 34 Ca -0.06 -0.13 0.26 0.00 -1.37 0.00 0.00 64.86 63.57 1sqq h ILE 34 Cb 0.52 0.35 -0.17 0.00 0.47 0.00 0.00 36.82 37.99 1sqq h ILE 34 CO 0.10 0.07 0.06 -2.65 -3.07 0.00 0.00 178.15 172.65 1sqq n PRO 35 N -5.03 -0.07 0.02 2.19 -0.02 -1.25 -2.08 135.00 128.77 1sqq n PRO 35 Ca 0.08 1.36 -0.19 0.00 -2.02 0.00 0.00 63.50 62.73 1sqq n PRO 35 Cb 0.28 -2.19 -0.10 0.00 -0.02 0.00 0.00 33.50 31.47 1sqq n PRO 35 CO 0.00 0.00 0.00 -0.91 1.98 0.00 0.00 175.50 176.57 1sqq h ASN 36 N 0.00 0.90 -0.34 2.55 -0.26 -0.72 -1.72 115.58 115.99 1sqq h ASN 36 Ca 0.57 -0.71 -0.11 0.00 -0.56 0.00 0.00 56.30 55.50 1sqq h ASN 36 Cb 1.22 -0.27 -0.02 0.00 -1.06 0.00 0.00 38.32 38.19 1sqq h ASN 36 CO -0.85 1.48 -0.17 1.62 -1.06 0.00 0.00 177.43 178.46 1sqq h VAL 37 N 0.39 1.27 -0.29 2.81 3.04 -0.84 0.16 116.25 122.79 1sqq h VAL 37 Ca -0.11 -1.26 0.05 0.00 -1.01 0.00 0.00 66.70 64.37 1sqq h VAL 37 Cb 1.59 1.12 -0.05 0.00 -2.01 0.00 0.00 31.29 31.94 1sqq h VAL 37 CO 0.19 0.43 -0.01 -0.07 -1.01 0.00 0.00 177.57 177.09 1sqq h LEU 38 N 0.71 -0.14 -1.16 3.16 3.38 -1.33 0.18 115.31 120.11 1sqq h LEU 38 Ca 0.11 0.07 -0.01 0.00 0.09 0.00 0.00 57.88 58.14 1sqq h LEU 38 Cb 0.67 0.13 -0.03 0.00 0.09 0.00 0.00 40.66 41.51 1sqq h LEU 38 CO 0.05 -0.04 0.39 -0.09 0.09 0.00 0.00 178.44 178.84 1sqq h ARG 39 N 0.07 0.97 0.04 1.13 1.12 -0.34 0.51 114.38 117.87 1sqq h ARG 39 Ca 0.14 -0.10 -0.25 0.00 -1.11 0.00 0.00 59.98 58.66 1sqq h ARG 39 Cb 0.19 -0.20 0.01 0.00 -0.01 0.00 0.00 29.97 29.96 1sqq h ARG 39 CO -0.24 0.71 -1.05 0.00 -3.11 0.00 0.00 179.97 176.28 1sqq h ARG 40 N 0.98 0.48 0.13 0.20 3.08 -0.78 0.60 114.38 119.07 1sqq h ARG 40 Ca 0.25 -0.57 -0.01 0.00 0.07 0.00 0.00 59.98 59.72 1sqq h ARG 40 Cb 0.02 0.17 0.00 0.00 0.08 0.00 0.00 29.97 30.24 1sqq h ARG 40 CO -0.04 1.21 -0.06 1.15 -1.07 0.00 0.00 179.97 181.15 1sqq h THR 41 N 0.25 0.93 -0.94 2.04 2.02 -0.31 -2.85 112.91 114.04 1sqq h THR 41 Ca -0.11 -0.20 0.15 0.00 0.77 0.00 0.00 66.41 67.01 1sqq h THR 41 Cb 1.70 1.05 -0.08 0.00 -1.74 0.00 0.00 68.15 69.09 1sqq h THR 41 CO 0.19 0.05 0.60 -0.09 0.37 0.00 0.00 175.52 176.64 1sqq h ARG 42 N -0.26 0.76 0.00 6.66 2.43 0.01 0.42 114.38 124.40 1sqq h ARG 42 Ca -0.02 -0.05 -0.00 0.00 -0.81 0.00 0.00 59.98 59.10 1sqq h ARG 42 Cb 0.21 -0.17 -0.00 0.00 -0.42 0.00 0.00 29.97 29.59 1sqq h ARG 42 CO 0.03 0.50 -0.01 0.00 -1.51 0.00 0.00 179.97 178.98 1sqq h ALA 43 N 1.59 1.00 0.00 2.80 0.00 -0.67 -3.35 119.26 120.64 1sqq h ALA 43 Ca 0.48 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.38 1sqq h ALA 43 Cb 0.69 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.48 1sqq h ALA 43 CO -0.24 0.02 -0.16 0.00 0.00 0.00 0.00 179.25 178.87 1sqq h ILE 45 N 0.00 0.36 0.00 0.00 2.04 -0.35 -1.70 117.51 117.86 1sqq h ILE 45 Ca 0.00 -0.04 0.00 0.00 1.00 0.00 0.00 64.86 65.82 1sqq h ILE 45 Cb 0.00 0.23 0.00 0.00 -0.74 0.00 0.00 36.82 36.31 1sqq h ILE 45 CO 0.00 0.02 0.00 0.18 0.00 0.00 0.00 178.15 178.35 1sqq n LEU 46 N -5.32 0.00 -0.01 1.44 4.77 -1.26 -0.70 117.00 115.91 1sqq n LEU 46 Ca 0.14 0.00 -0.02 0.00 -0.03 0.00 0.00 56.01 56.10 1sqq n LEU 46 Cb 0.48 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.55 1sqq n LEU 46 CO 0.06 0.00 -0.59 0.54 -1.33 0.00 0.00 177.39 176.06 1sqq n ARG 47 N -0.90 0.90 -0.08 3.23 1.74 -0.69 -4.65 116.66 116.21 1sqq n ARG 47 Ca 0.13 0.01 -0.14 0.00 -0.77 0.00 0.00 57.85 57.08 1sqq n ARG 47 Cb 0.06 -1.06 -0.11 0.00 -1.02 0.00 0.00 32.46 30.33 1sqq n ARG 47 CO 0.00 0.00 0.00 0.28 -1.52 0.00 0.00 177.63 176.39 1sqq h VAL 48 N 0.00 1.29 -0.01 1.55 2.07 -1.32 -3.42 116.25 116.40 1sqq h VAL 48 Ca -0.07 -2.09 0.02 0.00 0.82 0.00 0.00 66.70 65.39 1sqq h VAL 48 Cb 1.11 2.56 -0.03 0.00 -1.52 0.00 0.00 31.29 33.41 1sqq h VAL 48 CO -0.01 0.44 -0.15 0.00 0.02 0.00 0.00 177.57 177.87 1sqq h ALA 49 N -0.28 -0.18 0.00 1.67 0.00 -1.14 -3.35 119.26 115.98 1sqq h ALA 49 Ca -0.09 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 1sqq h ALA 49 Cb 0.94 0.27 -0.00 0.00 0.00 0.00 0.00 17.79 19.00 1sqq h ALA 49 CO -0.05 -0.64 -0.03 -1.35 0.00 0.00 0.00 179.25 177.17 1sqq h PRO 50 N -0.25 0.00 -0.00 0.00 0.11 -1.82 -1.32 132.00 128.71 1sqq h PRO 50 Ca 0.05 0.00 -0.18 0.00 0.11 0.00 0.00 66.00 65.98 1sqq h PRO 50 Cb 0.32 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.42 1sqq h PRO 50 CO -0.15 0.03 -0.83 -1.00 -0.21 0.00 0.00 178.00 175.84 1sqq h PRO 51 N 0.00 0.15 -0.41 1.05 0.13 -1.86 -3.20 132.00 127.87 1sqq h PRO 51 Ca -0.00 -0.16 -0.09 0.00 -0.87 0.00 0.00 66.00 64.88 1sqq h PRO 51 Cb 0.32 0.04 -0.01 0.00 0.13 0.00 0.00 31.00 31.48 1sqq h PRO 51 CO 0.00 0.89 -0.10 0.74 -0.23 0.00 0.00 178.00 179.30 1sqq h PHE 52 N 0.09 0.89 -0.57 1.56 0.04 -1.41 -0.73 116.94 116.82 1sqq h PHE 52 Ca -0.03 -0.19 -0.05 0.00 2.80 0.00 0.00 57.97 60.49 1sqq h PHE 52 Cb 1.44 -0.22 -0.03 0.00 2.20 0.00 0.00 35.95 39.34 1sqq h PHE 52 CO 0.02 0.92 0.14 -0.24 -0.60 0.00 0.00 178.31 178.55 1sqq h VAL 53 N 0.61 1.23 -0.71 -0.55 3.04 -1.63 0.17 116.25 118.41 1sqq h VAL 53 Ca 0.10 -0.82 0.03 0.00 -1.01 0.00 0.00 66.70 65.00 1sqq h VAL 53 Cb 0.63 0.64 -0.05 0.00 -2.01 0.00 0.00 31.29 30.51 1sqq h VAL 53 CO 0.04 0.31 0.44 0.00 -1.01 0.00 0.00 177.57 177.35 1sqq h ALA 54 N 1.32 0.94 0.07 3.17 0.00 -1.52 0.18 119.26 123.42 1sqq h ALA 54 Ca 0.18 -0.02 0.02 0.00 0.00 0.00 0.00 54.91 55.10 1sqq h ALA 54 Cb 0.29 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 17.82 1sqq h ALA 54 CO -0.00 0.21 -0.28 0.35 0.00 0.00 0.00 179.25 179.53 1sqq h PHE 55 N 0.86 -0.75 -0.64 0.00 3.04 -0.87 -2.55 116.94 116.03 1sqq h PHE 55 Ca 0.29 0.02 0.10 0.00 3.98 0.00 0.00 57.97 62.36 1sqq h PHE 55 Cb 0.04 0.32 -0.08 0.00 2.56 0.00 0.00 35.95 38.79 1sqq h PHE 55 CO -0.04 -0.38 0.25 -0.92 -2.02 0.00 0.00 178.31 175.20 1sqq h TYR 56 N -0.46 0.43 -0.41 0.41 5.03 0.12 0.51 116.97 122.61 1sqq h TYR 56 Ca 0.04 0.03 -0.12 0.00 2.58 0.00 0.00 58.73 61.26 1sqq h TYR 56 Cb 0.51 -0.10 -0.01 0.00 1.55 0.00 0.00 36.73 38.69 1sqq h TYR 56 CO -0.27 0.10 -0.22 -0.07 -1.32 0.00 0.00 178.16 176.38 1sqq h LEU 57 N 0.43 0.90 -1.26 2.82 3.38 -1.20 0.47 115.31 120.85 1sqq h LEU 57 Ca 0.33 -0.41 -0.06 0.00 0.09 0.00 0.00 57.88 57.83 1sqq h LEU 57 Cb 0.41 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.90 1sqq h LEU 57 CO -0.32 1.12 -0.13 0.58 0.09 0.00 0.00 178.44 179.78 1sqq h VAL 58 N 0.69 1.20 0.31 1.22 2.07 -0.71 -0.63 116.25 120.40 1sqq h VAL 58 Ca 0.09 -0.90 -0.01 0.00 0.82 0.00 0.00 66.70 66.70 1sqq h VAL 58 Cb 0.79 1.19 0.00 0.00 -1.52 0.00 0.00 31.29 31.75 1sqq h VAL 58 CO 0.06 0.29 -0.15 0.22 0.02 0.00 0.00 177.57 178.01 1sqq h TYR 59 N 0.32 -0.38 -0.16 1.57 3.20 0.12 -2.51 116.97 119.13 1sqq h TYR 59 Ca 0.06 -0.01 -0.17 0.00 3.14 0.00 0.00 58.73 61.76 1sqq h TYR 59 Cb 0.43 0.13 -0.00 0.00 1.54 0.00 0.00 36.73 38.82 1sqq h TYR 59 CO 0.01 -0.12 -0.60 0.00 -1.64 0.00 0.00 178.16 175.81 1sqq h THR 60 N -0.59 1.33 -0.12 1.81 1.03 -0.55 -2.23 112.91 113.58 1sqq h THR 60 Ca -0.04 -1.87 0.04 0.00 -0.01 0.00 0.00 66.41 64.53 1sqq h THR 60 Cb 0.43 1.85 -0.07 0.00 -1.07 0.00 0.00 68.15 69.29 1sqq h THR 60 CO 0.07 0.58 -0.42 -0.25 -0.01 0.00 0.00 175.52 175.49 1sqq h TRP 61 N 0.41 -1.20 -0.62 0.00 7.01 -1.29 -2.97 115.95 117.29 1sqq h TRP 61 Ca -0.00 0.05 -0.07 0.00 2.11 0.00 0.00 58.89 60.98 1sqq h TRP 61 Cb 1.15 0.54 -0.02 0.00 -2.10 0.00 0.00 29.16 28.73 1sqq h TRP 61 CO 0.05 -0.48 0.13 0.78 -2.79 0.00 0.00 178.44 176.13 1sqq h GLY 62 N -0.50 1.09 0.86 2.65 0.00 -1.28 0.14 103.07 106.03 1sqq h GLY 62 Ca 0.07 -0.70 0.07 0.00 0.00 0.00 0.00 47.33 46.77 1sqq h GLY 62 CO -0.39 0.65 0.56 -0.84 0.00 0.00 0.00 176.54 176.53 1sqq h THR 63 N 0.92 1.04 0.14 4.70 2.02 -1.53 -1.46 112.91 118.74 1sqq h THR 63 Ca 0.19 -0.32 -0.19 0.00 0.77 0.00 0.00 66.41 66.86 1sqq h THR 63 Cb 0.39 0.01 0.02 0.00 -1.74 0.00 0.00 68.15 66.84 1sqq h THR 63 CO 0.01 0.17 -0.84 -0.61 0.37 0.00 0.00 175.52 174.61 1sqq h GLN 64 N 0.94 0.30 -1.00 6.66 4.15 -1.18 -2.93 115.11 122.05 1sqq h GLN 64 Ca 0.38 -0.51 0.05 0.00 0.77 0.00 0.00 58.65 59.34 1sqq h GLN 64 Cb 0.26 0.19 -0.06 0.00 0.21 0.00 0.00 27.48 28.07 1sqq h GLN 64 CO -0.14 1.24 0.65 1.49 -1.93 0.00 0.00 178.83 180.14 1sqq h GLU 65 N -0.37 1.18 -0.62 1.69 4.57 -0.77 -1.40 114.58 118.85 1sqq h GLU 65 Ca -0.15 -0.07 0.02 0.00 -1.18 0.00 0.00 59.36 57.98 1sqq h GLU 65 Cb 1.65 -0.27 -0.04 0.00 -0.16 0.00 0.00 28.75 29.94 1sqq h GLU 65 CO 0.15 0.78 0.39 0.35 -1.18 0.00 0.00 179.01 179.50 1sqq h PHE 66 N 1.22 0.74 0.12 0.92 3.57 -1.32 -2.02 116.94 120.16 1sqq h PHE 66 Ca 0.42 0.02 -0.21 0.00 3.53 0.00 0.00 57.97 61.73 1sqq h PHE 66 Cb 0.10 -0.24 0.01 0.00 2.79 0.00 0.00 35.95 38.60 1sqq h PHE 66 CO -0.00 0.43 -1.00 1.49 -2.23 0.00 0.00 178.31 177.00 1sqq h GLU 67 N 0.78 0.26 -0.99 1.11 4.81 -1.29 -2.77 114.58 116.49 1sqq h GLU 67 Ca 0.24 -0.44 0.21 0.00 -0.13 0.00 0.00 59.36 59.24 1sqq h GLU 67 Cb -0.01 0.16 -0.10 0.00 0.63 0.00 0.00 28.75 29.44 1sqq h GLU 67 CO -0.09 1.21 0.62 0.87 -0.73 0.00 0.00 179.01 180.89 1sqq h LYS 68 N -0.40 0.60 0.00 1.92 1.57 -1.39 -3.29 116.57 115.58 1sqq h LYS 68 Ca -0.20 -0.04 -0.05 0.00 -1.87 0.00 0.00 60.65 58.50 1sqq h LYS 68 Cb 1.64 -0.14 -0.01 0.00 0.08 0.00 0.00 32.23 33.81 1sqq h LYS 68 CO 0.10 0.40 -0.22 1.03 -0.57 0.00 0.00 179.45 180.19 1sqq h SER 69 N 0.62 0.00 -2.79 0.86 0.87 -1.06 -3.40 113.55 108.65 1sqq h SER 69 Ca 0.56 0.00 -0.76 0.00 -1.23 0.00 0.00 61.79 60.36 1sqq h SER 69 Cb 1.07 0.00 -0.31 0.00 -0.44 0.00 0.00 62.40 62.72 1sqq h SER 69 CO -0.33 0.22 0.45 0.29 -0.53 0.00 0.00 176.83 176.93 1sqq n LYS 70 N -3.58 3.98 0.00 2.24 5.02 -1.22 -4.81 118.16 119.78 1sqq n LYS 70 Ca -0.01 -4.58 0.00 0.00 -2.02 0.00 0.00 58.31 51.70 1sqq n LYS 70 Cb 0.36 -2.45 0.00 0.00 -0.02 0.00 0.00 35.03 32.92 1sqq n LYS 70 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 1sqq n ARG 71 N 1.29 0.00 -4.37 1.97 1.74 -1.26 -5.07 116.66 110.95 1sqq n ARG 71 Ca 0.27 0.00 -0.25 0.00 -0.77 0.00 0.00 57.85 57.10 1sqq n ARG 71 Cb 0.35 0.00 -0.07 0.00 -1.02 0.00 0.00 32.46 31.72 1sqq n ARG 71 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 1sqq n LYS 72 N -0.56 0.58 0.00 5.56 4.76 -1.26 -5.14 118.16 122.09 1sqq n LYS 72 Ca 0.00 -3.41 0.00 0.00 -2.87 0.00 0.00 58.31 52.03 1sqq n LYS 72 Cb 0.00 1.88 0.00 0.00 -1.84 0.00 0.00 35.03 35.07 1sqq n LYS 72 CO 0.00 0.00 0.00 -1.71 -1.37 0.00 0.00 177.40 174.32 1sqq n ASN 73 N -1.53 0.00 -4.92 4.39 2.85 -1.26 -5.16 115.26 109.62 1sqq n ASN 73 Ca -0.05 0.00 -0.26 0.00 -0.11 0.00 0.00 54.58 54.15 1sqq n ASN 73 Cb 0.61 0.00 0.06 0.00 1.24 0.00 0.00 39.78 41.69 1sqq n ASN 73 CO 0.00 0.00 0.00 -2.84 -2.11 0.00 0.00 177.26 172.31 1sqq s PRO 74 N 0.00 2.37 0.00 1.20 0.02 -1.26 -5.36 135.00 131.98 1sqq s PRO 74 Ca 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 61.00 60.87 1sqq s PRO 74 Cb 0.00 -2.18 0.00 0.00 0.02 0.00 0.00 34.50 32.34 1sqq s PRO 74 CO 0.00 -1.13 0.00 0.00 -0.33 0.00 0.00 177.00 175.54