#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1be3 n ARG 2 N 0.00 0.00 0.12 1.61 1.74 -1.26 -4.83 116.66 114.04 1be3 n ARG 2 Ca 0.00 0.00 0.03 0.00 -0.77 0.00 0.00 57.85 57.11 1be3 n ARG 2 Cb 0.00 -1.38 0.01 0.00 -1.02 0.00 0.00 32.46 30.07 1be3 n ARG 2 CO 0.00 0.00 0.00 1.96 -1.52 0.00 0.00 177.63 178.07 1be3 h GLN 3 N 2.87 0.00 0.06 5.56 1.08 -2.03 -3.31 115.11 119.33 1be3 h GLN 3 Ca -0.47 0.00 -0.36 0.00 -1.45 0.00 0.00 58.65 56.38 1be3 h GLN 3 Cb 1.32 0.00 -0.04 0.00 -0.05 0.00 0.00 27.48 28.70 1be3 h GLN 3 CO 0.62 0.41 -2.10 0.34 -0.95 0.00 0.00 178.83 177.15 1be3 n PHE 4 N -3.13 0.77 1.06 2.96 -0.00 -1.26 -3.97 117.46 113.89 1be3 n PHE 4 Ca -0.00 0.19 0.11 0.00 -0.00 0.00 0.00 57.45 57.76 1be3 n PHE 4 Cb 0.74 -1.11 0.09 0.00 -0.00 0.00 0.00 39.48 39.19 1be3 n PHE 4 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.76 177.17 1be3 n GLY 5 N 1.94 -0.38 0.77 7.13 0.00 -1.26 -4.25 105.19 109.15 1be3 n GLY 5 Ca -0.32 -0.56 0.07 0.00 0.00 0.00 0.00 46.02 45.20 1be3 n GLY 5 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1be3 n HIS 6 N -0.51 0.63 0.20 1.61 8.25 -1.24 -4.79 115.22 119.35 1be3 n HIS 6 Ca 0.09 -0.57 -0.13 0.00 -0.26 0.00 0.00 57.72 56.85 1be3 n HIS 6 Cb 0.41 -0.09 -0.07 0.00 1.12 0.00 0.00 29.99 31.36 1be3 n HIS 6 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1be3 h LEU 7 N 2.23 -0.45 0.00 2.41 3.38 -1.74 -3.48 115.31 117.65 1be3 h LEU 7 Ca 0.00 -0.13 0.00 0.00 0.09 0.00 0.00 57.88 57.84 1be3 h LEU 7 Cb 0.91 0.12 0.00 0.00 0.09 0.00 0.00 40.66 41.77 1be3 h LEU 7 CO 0.05 -0.06 0.00 0.41 0.09 0.00 0.00 178.44 178.93 1be3 n THR 8 N -5.18 0.00 -5.23 0.22 -1.04 -1.26 -5.15 114.28 96.64 1be3 n THR 8 Ca -0.10 0.00 -0.32 0.00 -2.04 0.00 0.00 64.05 61.60 1be3 n THR 8 Cb 0.28 0.00 -0.16 0.00 -1.82 0.00 0.00 70.33 68.63 1be3 n THR 8 CO 0.00 0.00 0.00 -0.60 -0.64 0.00 0.00 175.07 173.83 1be3 s ARG 9 N -1.75 2.65 -0.03 -2.82 3.52 -1.26 -5.11 118.95 114.14 1be3 s ARG 9 Ca 0.00 -0.89 0.02 0.00 -0.13 0.00 0.00 55.73 54.73 1be3 s ARG 9 Cb 0.00 -2.20 0.01 0.00 -1.56 0.00 0.00 34.95 31.20 1be3 s ARG 9 CO 0.00 0.36 -0.07 0.08 -0.81 0.00 0.00 175.30 174.85 1be3 s VAL 10 N -0.09 0.66 0.03 7.11 1.01 -1.26 -5.15 120.40 122.71 1be3 s VAL 10 Ca -0.06 -0.26 0.08 0.00 0.00 0.00 0.00 61.98 61.74 1be3 s VAL 10 Cb -0.14 -0.62 -0.03 0.00 0.00 0.00 0.00 36.38 35.59 1be3 s VAL 10 CO 0.04 0.23 -0.24 -0.13 0.00 0.00 0.00 175.10 175.00 1be3 s ARG 11 N 0.42 1.69 -0.64 2.72 0.52 -1.26 -4.88 118.95 117.54 1be3 s ARG 11 Ca -0.06 -0.99 -0.04 0.00 -0.52 0.00 0.00 55.73 54.12 1be3 s ARG 11 Cb -0.10 -1.80 0.00 0.00 0.52 0.00 0.00 34.95 33.57 1be3 s ARG 11 CO 0.00 0.47 0.47 0.72 0.02 0.00 0.00 175.30 176.98 1be3 n HIS 12 N 1.97 -1.19 -3.88 -0.53 8.25 -1.26 -5.02 115.22 113.56 1be3 n HIS 12 Ca -0.17 0.40 -0.28 0.00 -0.26 0.00 0.00 57.72 57.41 1be3 n HIS 12 Cb 0.52 -2.76 -0.16 0.00 1.12 0.00 0.00 29.99 28.71 1be3 n HIS 12 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1be3 s VAL 13 N -3.06 1.07 -0.08 1.59 1.01 -1.26 -5.11 120.40 114.56 1be3 s VAL 13 Ca 0.23 -0.66 -0.11 0.00 0.00 0.00 0.00 61.98 61.44 1be3 s VAL 13 Cb -0.10 -1.29 -0.05 0.00 0.00 0.00 0.00 36.38 34.94 1be3 s VAL 13 CO 0.29 0.08 0.27 -0.63 0.00 0.00 0.00 175.10 175.10 1be3 s ILE 14 N 1.64 5.29 0.01 2.22 1.01 -1.26 -5.10 121.20 125.02 1be3 s ILE 14 Ca 0.00 0.50 0.06 0.00 0.00 0.00 0.00 60.65 61.21 1be3 s ILE 14 Cb -0.16 -3.56 -0.02 0.00 0.01 0.00 0.00 42.46 38.74 1be3 s ILE 14 CO -0.07 0.56 -0.19 -0.89 0.00 0.00 0.00 174.94 174.35 1be3 s THR 15 N -0.75 1.47 -0.13 2.92 2.01 -1.26 -5.13 115.64 114.78 1be3 s THR 15 Ca 0.18 -0.96 0.01 0.00 0.31 0.00 0.00 61.69 61.24 1be3 s THR 15 Cb -0.14 -1.26 0.02 0.00 0.01 0.00 0.00 72.50 71.13 1be3 s THR 15 CO 0.07 0.28 -0.17 -0.31 -0.69 0.00 0.00 174.62 173.80 1be3 s TYR 16 N -0.62 2.26 0.04 4.92 2.02 -1.26 -5.14 117.35 119.58 1be3 s TYR 16 Ca 0.06 -1.16 0.01 0.00 -0.37 0.00 0.00 57.07 55.61 1be3 s TYR 16 Cb -0.08 -1.60 -0.03 0.00 -0.40 0.00 0.00 41.96 39.85 1be3 s TYR 16 CO 0.00 -0.59 -0.05 0.45 -1.57 0.00 0.00 175.55 173.80 1be3 s SER 17 N 1.09 0.56 0.39 2.29 0.15 -1.26 -5.17 113.70 111.76 1be3 s SER 17 Ca -0.03 -0.68 0.08 0.00 0.70 0.00 0.00 55.95 56.02 1be3 s SER 17 Cb -0.14 0.10 -0.04 0.00 -1.71 0.00 0.00 66.02 64.23 1be3 s SER 17 CO -0.05 -0.36 0.20 -0.76 1.20 0.00 0.00 173.24 173.48 1be3 s LEU 18 N -1.99 3.21 0.32 3.45 1.43 -1.26 -5.12 118.68 118.72 1be3 s LEU 18 Ca -0.06 -0.92 -0.16 0.00 -1.03 0.00 0.00 54.13 51.95 1be3 s LEU 18 Cb -0.04 -1.64 -0.09 0.00 0.03 0.00 0.00 46.19 44.44 1be3 s LEU 18 CO -0.03 -0.49 0.75 -0.55 0.23 0.00 0.00 176.35 176.27 1be3 s SER 19 N -3.93 6.83 0.16 2.29 0.15 -1.26 -4.96 113.70 112.99 1be3 s SER 19 Ca 0.41 1.34 -0.29 0.00 0.70 0.00 0.00 55.95 58.11 1be3 s SER 19 Cb 0.01 -2.39 -0.02 0.00 -1.71 0.00 0.00 66.02 61.90 1be3 s SER 19 CO 0.24 -0.18 1.55 -0.65 1.20 0.00 0.00 173.24 175.39 1be3 h PRO 20 N 2.39 -0.13 -0.15 5.44 0.11 -2.00 -2.13 132.00 135.53 1be3 h PRO 20 Ca -0.48 0.01 0.04 0.00 0.11 0.00 0.00 66.00 65.68 1be3 h PRO 20 Cb 1.18 0.03 -0.01 0.00 0.11 0.00 0.00 31.00 32.31 1be3 h PRO 20 CO 0.65 -0.09 0.11 0.74 -0.21 0.00 0.00 178.00 179.20 1be3 h PHE 21 N -0.14 0.00 -0.00 0.65 -1.00 -2.02 1.47 116.94 115.89 1be3 h PHE 21 Ca 0.17 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.95 1be3 h PHE 21 Cb 0.51 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.07 1be3 h PHE 21 CO -0.88 0.00 -0.06 0.39 -1.61 0.00 0.00 178.31 176.15 1be3 n GLU 22 N -4.39 0.77 -4.72 1.51 -0.58 -0.82 -4.86 120.64 107.55 1be3 n GLU 22 Ca 0.01 -0.20 -0.32 0.00 -0.42 0.00 0.00 57.16 56.23 1be3 n GLU 22 Cb 0.24 -1.50 -0.09 0.00 -0.57 0.00 0.00 31.44 29.53 1be3 n GLU 22 CO 0.00 0.00 0.00 -0.65 -0.48 0.00 0.00 177.13 176.00 1be3 s GLN 23 N -2.37 2.13 -0.07 3.49 -0.21 0.50 -4.95 119.66 118.17 1be3 s GLN 23 Ca 0.33 -2.32 0.03 0.00 0.02 0.00 0.00 55.36 53.42 1be3 s GLN 23 Cb 0.20 -1.54 -0.02 0.00 1.00 0.00 0.00 33.01 32.65 1be3 s GLN 23 CO 0.44 -0.28 -0.17 -0.98 -2.12 0.00 0.00 175.29 172.18 1be3 s ARG 24 N -3.83 2.76 0.23 2.91 1.70 -1.26 -4.94 118.95 116.52 1be3 s ARG 24 Ca 0.13 -0.75 -0.05 0.00 -0.47 0.00 0.00 55.73 54.60 1be3 s ARG 24 Cb 0.04 -2.40 0.23 0.00 -0.57 0.00 0.00 34.95 32.25 1be3 s ARG 24 CO 0.07 0.45 1.72 0.00 -1.08 0.00 0.00 175.30 176.45 1be3 h ALA 25 N 5.91 1.00 -2.24 7.88 0.00 -2.01 -3.36 119.26 126.44 1be3 h ALA 25 Ca -0.37 -0.28 -0.59 0.00 0.00 0.00 0.00 54.91 53.67 1be3 h ALA 25 Cb 1.17 -0.21 -0.41 0.00 0.00 0.00 0.00 17.79 18.34 1be3 h ALA 25 CO 0.51 0.61 -0.70 1.19 0.00 0.00 0.00 179.25 180.86 1be3 n PHE 26 N -4.20 2.70 0.00 0.00 3.01 -1.26 -5.04 117.46 112.67 1be3 n PHE 26 Ca 0.03 -4.03 0.00 0.00 1.01 0.00 0.00 57.45 54.46 1be3 n PHE 26 Cb 0.32 -0.50 0.00 0.00 -0.01 0.00 0.00 39.48 39.28 1be3 n PHE 26 CO 0.00 0.00 0.00 -2.30 1.01 0.00 0.00 176.76 175.47 1be3 n PRO 27 N 1.11 0.00 -2.88 -1.08 -0.02 -1.26 -3.64 135.00 127.23 1be3 n PRO 27 Ca 0.27 0.00 -0.43 0.00 -2.02 0.00 0.00 63.50 61.32 1be3 n PRO 27 Cb 0.43 -0.04 0.01 0.00 -0.02 0.00 0.00 33.50 33.88 1be3 n PRO 27 CO 0.00 0.00 0.00 1.58 1.98 0.00 0.00 175.50 179.06 1be3 n HIS 28 N 0.00 2.45 0.00 6.00 -0.00 -1.26 -4.86 115.22 117.55 1be3 n HIS 28 Ca 0.00 -2.65 0.00 0.00 0.46 0.00 0.00 57.72 55.53 1be3 n HIS 28 Cb 0.00 -1.40 0.00 0.00 -0.12 0.00 0.00 29.99 28.47 1be3 n HIS 28 CO 0.00 0.00 0.00 2.48 0.46 0.00 0.00 176.34 179.28 1be3 n TYR 29 N 1.86 0.00 -0.10 1.57 4.11 -1.24 -1.36 117.16 122.00 1be3 n TYR 29 Ca 0.29 0.00 -0.11 0.00 -0.00 0.00 0.00 57.90 58.08 1be3 n TYR 29 Cb 0.34 0.00 -0.15 0.00 -0.00 0.00 0.00 39.34 39.53 1be3 n TYR 29 CO 0.00 0.00 0.00 1.19 -0.00 0.00 0.00 176.86 178.05 1be3 n PHE 30 N -1.73 0.00 0.24 -3.48 3.72 -1.26 -3.52 117.46 111.42 1be3 n PHE 30 Ca 0.00 0.00 0.11 0.00 -0.05 0.00 0.00 57.45 57.51 1be3 n PHE 30 Cb 0.00 -0.99 0.55 0.00 -0.94 0.00 0.00 39.48 38.10 1be3 n PHE 30 CO 0.00 0.00 0.00 1.03 -0.05 0.00 0.00 176.76 177.74 1be3 h SER 31 N 0.00 0.00 0.00 4.37 0.87 -1.80 -1.26 113.55 115.72 1be3 h SER 31 Ca -0.55 0.00 -0.04 0.00 -1.23 0.00 0.00 61.79 59.97 1be3 h SER 31 Cb 2.19 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 64.14 1be3 h SER 31 CO 0.01 0.19 -0.28 0.50 -0.53 0.00 0.00 176.83 176.73 1be3 h LYS 32 N 0.00 0.00 0.07 2.24 3.64 -1.38 -3.39 116.57 117.75 1be3 h LYS 32 Ca -0.00 0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1be3 h LYS 32 Cb 0.62 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.43 1be3 h LYS 32 CO 0.02 0.67 -0.12 0.78 -2.27 0.00 0.00 179.45 178.53 1be3 h GLY 33 N -1.00 -1.03 0.00 5.01 0.00 -1.59 -0.40 103.07 104.06 1be3 h GLY 33 Ca -0.06 0.47 0.00 0.00 0.00 0.00 0.00 47.33 47.73 1be3 h GLY 33 CO -0.04 -0.36 0.00 1.39 0.00 0.00 0.00 176.54 177.53 1be3 n ILE 34 N -3.11 0.00 0.23 2.60 5.41 -0.48 0.34 119.36 124.35 1be3 n ILE 34 Ca -0.02 0.28 0.08 0.00 1.00 0.00 0.00 62.75 64.08 1be3 n ILE 34 Cb 0.10 -0.37 0.56 0.00 -0.71 0.00 0.00 39.64 39.22 1be3 n ILE 34 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 176.55 178.10 1be3 h PRO 35 N 0.00 0.00 0.08 0.38 0.14 -1.74 0.89 132.00 131.75 1be3 h PRO 35 Ca 0.00 0.00 -0.13 0.00 0.14 0.00 0.00 66.00 66.01 1be3 h PRO 35 Cb 0.00 0.00 0.01 0.00 0.14 0.00 0.00 31.00 31.15 1be3 h PRO 35 CO 0.00 0.20 -0.54 -0.97 0.14 0.00 0.00 178.00 176.83 1be3 h ASN 36 N 0.00 0.34 -0.87 1.44 -0.73 0.58 -2.26 115.58 114.09 1be3 h ASN 36 Ca -0.00 -0.93 -0.00 0.00 1.87 0.00 0.00 56.30 57.24 1be3 h ASN 36 Cb 0.43 -0.11 -0.04 0.00 0.27 0.00 0.00 38.32 38.87 1be3 h ASN 36 CO 0.03 1.24 0.53 0.58 -0.37 0.00 0.00 177.43 179.44 1be3 h VAL 37 N -0.51 1.24 0.42 2.57 2.07 0.63 -1.63 116.25 121.03 1be3 h VAL 37 Ca -0.09 -0.51 -0.02 0.00 0.82 0.00 0.00 66.70 66.90 1be3 h VAL 37 Cb 1.40 0.01 0.00 0.00 -1.52 0.00 0.00 31.29 31.18 1be3 h VAL 37 CO 0.10 0.25 -0.20 -0.07 0.02 0.00 0.00 177.57 177.67 1be3 h LEU 38 N 1.19 -0.47 -1.69 2.57 3.38 0.68 -1.73 115.31 119.24 1be3 h LEU 38 Ca 0.31 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 58.27 1be3 h LEU 38 Cb -0.06 0.12 -0.01 0.00 0.09 0.00 0.00 40.66 40.80 1be3 h LEU 38 CO -0.06 -0.30 0.16 0.08 0.09 0.00 0.00 178.44 178.40 1be3 h ARG 39 N -0.61 0.36 0.09 1.13 0.11 -1.08 0.64 114.38 115.02 1be3 h ARG 39 Ca -0.06 -0.03 -0.34 0.00 0.10 0.00 0.00 59.98 59.65 1be3 h ARG 39 Cb 0.46 -0.08 -0.03 0.00 1.11 0.00 0.00 29.97 31.43 1be3 h ARG 39 CO 0.09 0.26 -1.91 2.89 0.10 0.00 0.00 179.97 181.40 1be3 n ARG 40 N -4.47 0.73 -0.28 0.08 1.85 -0.64 -3.35 116.66 110.57 1be3 n ARG 40 Ca 0.01 0.27 -0.02 0.00 -1.00 0.00 0.00 57.85 57.12 1be3 n ARG 40 Cb 0.09 -1.74 0.10 0.00 -1.05 0.00 0.00 32.46 29.86 1be3 n ARG 40 CO 0.00 0.00 0.00 1.79 -0.01 0.00 0.00 177.63 179.41 1be3 h THR 41 N 0.05 1.08 0.00 8.89 1.35 -1.11 0.59 112.91 123.76 1be3 h THR 41 Ca -0.38 -0.32 -0.01 0.00 -0.55 0.00 0.00 66.41 65.15 1be3 h THR 41 Cb 2.03 0.07 -0.00 0.00 -1.73 0.00 0.00 68.15 68.52 1be3 h THR 41 CO 0.09 0.17 -0.06 0.08 -0.25 0.00 0.00 175.52 175.55 1be3 h ARG 42 N 0.92 0.00 0.00 4.72 -0.00 -1.01 0.53 114.38 119.55 1be3 h ARG 42 Ca 0.32 0.00 0.00 0.00 -0.00 0.00 0.00 59.98 60.30 1be3 h ARG 42 Cb 0.07 0.00 0.00 0.00 -0.00 0.00 0.00 29.97 30.04 1be3 h ARG 42 CO -0.13 0.06 -0.92 0.00 -0.00 0.00 0.00 179.97 178.98 1be3 h ALA 43 N 1.94 0.51 0.17 0.08 0.00 -1.07 -3.34 119.26 117.55 1be3 h ALA 43 Ca -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 1be3 h ALA 43 Cb 0.50 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.30 1be3 h ALA 43 CO 0.01 0.00 -0.08 0.00 0.00 0.00 0.00 179.25 179.18 1be3 n ILE 45 N -3.95 -0.14 -0.22 0.00 0.13 0.18 0.20 119.36 115.56 1be3 n ILE 45 Ca -0.03 0.76 -0.09 0.00 -1.10 0.00 0.00 62.75 62.30 1be3 n ILE 45 Cb 0.09 -1.07 0.03 0.00 -0.84 0.00 0.00 39.64 37.85 1be3 n ILE 45 CO 0.00 0.00 0.00 0.25 2.80 0.00 0.00 176.55 179.60 1be3 h LEU 46 N 0.00 1.02 0.08 9.51 7.12 -1.78 -0.10 115.31 131.16 1be3 h LEU 46 Ca 0.17 -0.28 -0.23 0.00 0.13 0.00 0.00 57.88 57.67 1be3 h LEU 46 Cb 0.28 -0.27 0.02 0.00 -0.53 0.00 0.00 40.66 40.16 1be3 h LEU 46 CO -0.34 1.05 -0.94 0.03 -0.13 0.00 0.00 178.44 178.10 1be3 h ARG 47 N 0.97 0.50 0.00 1.25 3.08 0.21 -3.41 114.38 116.98 1be3 h ARG 47 Ca 0.19 -0.64 0.00 0.00 0.07 0.00 0.00 59.98 59.59 1be3 h ARG 47 Cb 0.48 0.21 0.00 0.00 0.08 0.00 0.00 29.97 30.74 1be3 h ARG 47 CO 0.02 1.26 -0.01 0.28 -1.07 0.00 0.00 179.97 180.45 1be3 h VAL 48 N 0.03 0.00 -0.94 2.04 2.07 -1.25 -3.42 116.25 114.79 1be3 h VAL 48 Ca -0.14 -0.32 0.17 0.00 0.82 0.00 0.00 66.70 67.22 1be3 h VAL 48 Cb 1.66 0.00 -0.17 0.00 -1.52 0.00 0.00 31.29 31.26 1be3 h VAL 48 CO 0.18 0.00 -0.31 0.00 0.02 0.00 0.00 177.57 177.46 1be3 h ALA 49 N -1.68 0.36 -0.53 1.67 0.00 -1.24 -3.34 119.26 114.50 1be3 h ALA 49 Ca 0.00 0.31 0.05 0.00 0.00 0.00 0.00 54.91 55.27 1be3 h ALA 49 Cb 0.01 0.85 -0.06 0.00 0.00 0.00 0.00 17.79 18.59 1be3 h ALA 49 CO 0.00 -0.52 -0.31 -0.35 0.00 0.00 0.00 179.25 178.07 1be3 n PRO 50 N -5.53 -0.23 0.24 0.00 -0.04 -1.26 -1.70 135.00 126.48 1be3 n PRO 50 Ca 0.12 1.21 0.13 0.00 -0.04 0.00 0.00 63.50 64.92 1be3 n PRO 50 Cb 0.43 -1.79 0.76 0.00 -0.04 0.00 0.00 33.50 32.85 1be3 n PRO 50 CO 0.00 0.00 0.00 -1.35 -0.04 0.00 0.00 175.50 174.11 1be3 h PRO 51 N 0.00 0.00 -0.05 0.54 0.11 -1.88 0.53 132.00 131.25 1be3 h PRO 51 Ca 0.09 0.00 -0.22 0.00 0.11 0.00 0.00 66.00 65.97 1be3 h PRO 51 Cb 0.22 0.00 0.02 0.00 0.11 0.00 0.00 31.00 31.34 1be3 h PRO 51 CO -0.50 0.00 -0.84 0.74 -0.21 0.00 0.00 178.00 177.19 1be3 h PHE 52 N 0.00 0.94 -0.21 0.65 -1.00 -1.52 -1.63 116.94 114.17 1be3 h PHE 52 Ca 0.04 -0.48 0.06 0.00 2.81 0.00 0.00 57.97 60.40 1be3 h PHE 52 Cb 0.17 -0.12 -0.06 0.00 3.61 0.00 0.00 35.95 39.55 1be3 h PHE 52 CO 0.00 1.30 -0.18 0.28 -1.61 0.00 0.00 178.31 178.10 1be3 h VAL 53 N 0.31 0.51 -0.47 -0.55 2.07 -0.28 -1.40 116.25 116.44 1be3 h VAL 53 Ca -0.09 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.47 1be3 h VAL 53 Cb 1.50 0.51 -0.04 0.00 -1.52 0.00 0.00 31.29 31.73 1be3 h VAL 53 CO 0.17 0.00 0.22 0.00 0.02 0.00 0.00 177.57 177.98 1be3 h ALA 54 N 0.91 0.59 -0.67 1.67 0.00 -0.93 -1.25 119.26 119.59 1be3 h ALA 54 Ca 0.13 0.03 0.10 0.00 0.00 0.00 0.00 54.91 55.16 1be3 h ALA 54 Cb 0.38 -0.04 -0.07 0.00 0.00 0.00 0.00 17.79 18.05 1be3 h ALA 54 CO -0.32 -0.14 0.29 0.35 0.00 0.00 0.00 179.25 179.43 1be3 h PHE 55 N 0.44 0.52 -0.78 0.00 3.57 -0.61 0.11 116.94 120.18 1be3 h PHE 55 Ca 0.21 0.03 0.05 0.00 3.53 0.00 0.00 57.97 61.79 1be3 h PHE 55 Cb 0.14 -0.13 -0.05 0.00 2.79 0.00 0.00 35.95 38.70 1be3 h PHE 55 CO -0.11 0.15 0.48 -0.92 -2.23 0.00 0.00 178.31 175.68 1be3 h TYR 56 N 0.50 0.89 0.51 0.41 5.03 -0.21 0.49 116.97 124.60 1be3 h TYR 56 Ca 0.34 0.03 -0.03 0.00 2.58 0.00 0.00 58.73 61.65 1be3 h TYR 56 Cb 0.41 -0.29 0.01 0.00 1.55 0.00 0.00 36.73 38.40 1be3 h TYR 56 CO -0.14 0.47 -0.25 -0.07 -1.32 0.00 0.00 178.16 176.86 1be3 h LEU 57 N 0.90 -0.58 -0.90 2.82 3.38 0.07 -0.68 115.31 120.32 1be3 h LEU 57 Ca 0.33 -0.04 0.24 0.00 0.09 0.00 0.00 57.88 58.50 1be3 h LEU 57 Cb 0.11 0.15 -0.14 0.00 0.09 0.00 0.00 40.66 40.88 1be3 h LEU 57 CO -0.15 -0.32 0.33 0.58 0.09 0.00 0.00 178.44 178.97 1be3 h VAL 58 N -0.83 0.37 0.87 1.22 2.07 -0.98 0.31 116.25 119.27 1be3 h VAL 58 Ca -0.07 -0.10 -0.04 0.00 0.82 0.00 0.00 66.70 67.31 1be3 h VAL 58 Cb 0.59 0.06 0.00 0.00 -1.52 0.00 0.00 31.29 30.42 1be3 h VAL 58 CO 0.12 0.05 -0.45 0.22 0.02 0.00 0.00 177.57 177.53 1be3 h TYR 59 N 0.29 -1.18 0.04 1.57 3.20 0.38 0.02 116.97 121.29 1be3 h TYR 59 Ca 0.58 -0.02 0.00 0.00 3.14 0.00 0.00 58.73 62.43 1be3 h TYR 59 Cb 1.16 0.40 -0.02 0.00 1.54 0.00 0.00 36.73 39.81 1be3 h TYR 59 CO -0.19 -0.71 -0.19 1.15 -1.64 0.00 0.00 178.16 176.58 1be3 h THR 60 N -1.21 0.00 -0.23 1.81 2.02 0.46 0.02 112.91 115.78 1be3 h THR 60 Ca -0.12 0.00 0.04 0.00 0.77 0.00 0.00 66.41 67.10 1be3 h THR 60 Cb 0.94 0.00 -0.07 0.00 -1.74 0.00 0.00 68.15 67.29 1be3 h THR 60 CO 0.17 0.00 -0.53 -0.25 0.37 0.00 0.00 175.52 175.29 1be3 h TRP 61 N -0.26 -1.58 -1.17 3.16 7.01 -0.53 -0.51 115.95 122.06 1be3 h TRP 61 Ca -0.00 0.07 0.34 0.00 2.11 0.00 0.00 58.89 61.41 1be3 h TRP 61 Cb 0.27 0.72 -0.10 0.00 -2.10 0.00 0.00 29.16 27.94 1be3 h TRP 61 CO -0.36 -0.50 0.76 0.78 -2.79 0.00 0.00 178.44 176.33 1be3 h GLY 62 N -0.49 1.14 1.34 2.65 0.00 -0.79 0.86 103.07 107.79 1be3 h GLY 62 Ca 0.04 -0.15 -0.28 0.00 0.00 0.00 0.00 47.33 46.94 1be3 h GLY 62 CO -0.47 -0.23 -1.46 -0.84 0.00 0.00 0.00 176.54 173.54 1be3 h THR 63 N 0.24 1.20 0.00 4.70 2.02 -0.14 -3.17 112.91 117.76 1be3 h THR 63 Ca 0.69 -2.91 0.00 0.00 0.77 0.00 0.00 66.41 64.95 1be3 h THR 63 Cb 2.01 2.69 0.00 0.00 -1.74 0.00 0.00 68.15 71.11 1be3 h THR 63 CO -0.32 0.78 0.00 0.00 0.37 0.00 0.00 175.52 176.35 1be3 n GLN 64 N -3.33 0.00 -0.03 6.66 6.02 0.29 -1.75 117.38 125.23 1be3 n GLN 64 Ca -0.13 0.66 -0.01 0.00 -0.01 0.00 0.00 57.00 57.51 1be3 n GLN 64 Cb 1.02 -1.45 -0.01 0.00 1.02 0.00 0.00 30.24 30.83 1be3 n GLN 64 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 177.06 174.14 1be3 n GLU 65 N -2.23 -0.04 -0.21 -1.09 4.07 -0.48 -0.96 120.64 119.70 1be3 n GLU 65 Ca 0.00 0.68 -0.05 0.00 -0.06 0.00 0.00 57.16 57.73 1be3 n GLU 65 Cb 0.00 -1.02 -0.05 0.00 -0.06 0.00 0.00 31.44 30.31 1be3 n GLU 65 CO 0.00 0.00 0.00 0.34 -0.06 0.00 0.00 177.13 177.41 1be3 n PHE 66 N -2.91 -0.22 -0.21 4.31 7.35 -1.07 0.13 117.46 124.84 1be3 n PHE 66 Ca 0.00 0.61 0.12 0.00 -0.76 0.00 0.00 57.45 57.43 1be3 n PHE 66 Cb 0.02 -0.50 0.42 0.00 0.35 0.00 0.00 39.48 39.77 1be3 n PHE 66 CO 0.00 0.00 0.00 0.93 -0.76 0.00 0.00 176.76 176.93 1be3 h GLU 67 N 0.00 0.59 0.00 -4.13 5.08 -0.24 -0.11 114.58 115.76 1be3 h GLU 67 Ca 0.08 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.40 1be3 h GLU 67 Cb 0.20 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 29.32 1be3 h GLU 67 CO -0.46 0.39 0.00 1.63 -1.00 0.00 0.00 179.01 179.57 1be3 n LYS 68 N -4.51 0.00 -0.22 2.33 5.02 0.35 0.12 118.16 121.24 1be3 n LYS 68 Ca 0.15 0.05 0.07 0.00 -2.02 0.00 0.00 58.31 56.55 1be3 n LYS 68 Cb 0.44 -0.88 0.14 0.00 -0.02 0.00 0.00 35.03 34.71 1be3 n LYS 68 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1be3 n SER 69 N -0.65 -0.15 -0.04 4.39 2.88 0.26 0.39 113.62 120.71 1be3 n SER 69 Ca 0.00 1.08 -0.15 0.00 -1.33 0.00 0.00 58.87 58.48 1be3 n SER 69 Cb 0.00 -0.36 -0.12 0.00 -0.75 0.00 0.00 64.21 62.98 1be3 n SER 69 CO 0.00 0.00 0.00 0.50 -1.23 0.00 0.00 175.04 174.31 1be3 h LYS 70 N 0.00 0.08 -0.44 -1.46 3.64 -1.08 -3.33 116.57 113.98 1be3 h LYS 70 Ca 0.34 -0.09 -0.05 0.00 -1.27 0.00 0.00 60.65 59.58 1be3 h LYS 70 Cb 0.63 0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 32.46 1be3 h LYS 70 CO -0.62 0.90 0.06 -0.09 -2.27 0.00 0.00 179.45 177.43 1be3 h ARG 71 N -0.71 0.73 -5.21 1.90 2.43 0.87 -3.12 114.38 111.28 1be3 h ARG 71 Ca -0.02 -0.20 -0.47 0.00 -0.81 0.00 0.00 59.98 58.48 1be3 h ARG 71 Cb 0.95 -0.08 -0.02 0.00 -0.42 0.00 0.00 29.97 30.40 1be3 h ARG 71 CO 0.03 0.77 1.62 1.63 -1.51 0.00 0.00 179.97 182.50 1be3 n LYS 72 N -4.47 1.83 0.21 0.20 5.02 1.28 -4.58 118.16 117.66 1be3 n LYS 72 Ca 0.00 -2.42 0.07 0.00 -2.02 0.00 0.00 58.31 53.94 1be3 n LYS 72 Cb 0.25 -3.48 0.46 0.00 -0.02 0.00 0.00 35.03 32.25 1be3 n LYS 72 CO 0.00 0.00 0.00 -0.91 -0.52 0.00 0.00 177.40 175.97 1be3 h ASN 73 N 8.81 0.00 0.73 4.39 2.35 -1.71 0.82 115.58 130.98 1be3 h ASN 73 Ca 0.31 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.06 1be3 h ASN 73 Cb 0.85 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.22 1be3 h ASN 73 CO 1.47 0.29 -0.26 -0.81 -1.65 0.00 0.00 177.43 176.47 1be3 n PRO 74 N -3.72 0.01 -0.15 0.81 -0.04 -1.26 -4.45 135.00 126.20 1be3 n PRO 74 Ca -0.01 -0.00 -0.09 0.00 -0.04 0.00 0.00 63.50 63.35 1be3 n PRO 74 Cb 0.39 -1.50 -0.07 0.00 -0.04 0.00 0.00 33.50 32.28 1be3 n PRO 74 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1be3 h ALA 75 N 3.01 -0.57 -0.65 0.55 0.00 -1.13 -2.96 119.26 117.51 1be3 h ALA 75 Ca 0.00 0.02 0.11 0.00 0.00 0.00 0.00 54.91 55.04 1be3 h ALA 75 Cb 0.50 1.07 -0.12 0.00 0.00 0.00 0.00 17.79 19.24 1be3 h ALA 75 CO 0.00 -0.79 -0.37 0.00 0.00 0.00 0.00 179.25 178.09 1be3 h ALA 76 N -0.30 -0.09 -3.26 0.00 0.00 -1.78 -3.42 119.26 110.41 1be3 h ALA 76 Ca 0.07 0.17 -0.18 0.00 0.00 0.00 0.00 54.91 54.96 1be3 h ALA 76 Cb 0.38 0.87 -0.26 0.00 0.00 0.00 0.00 17.79 18.77 1be3 h ALA 76 CO -0.48 -0.71 -0.50 0.71 0.00 0.00 0.00 179.25 178.27 1be3 s TYR 77 N -5.94 -0.21 1.25 0.00 2.02 -1.12 -5.17 117.35 108.17 1be3 s TYR 77 Ca -0.14 0.52 -0.18 0.00 -0.37 0.00 0.00 57.07 56.90 1be3 s TYR 77 Cb 0.16 0.07 0.30 0.00 -0.40 0.00 0.00 41.96 42.09 1be3 s TYR 77 CO 0.69 -0.11 1.02 -1.21 -1.57 0.00 0.00 175.55 174.37 1be3 s GLU 78 N 0.18 -1.60 0.00 -0.62 2.02 -1.24 -4.66 118.70 112.79 1be3 s GLU 78 Ca -0.01 0.27 0.00 0.00 0.02 0.00 0.00 54.97 55.25 1be3 s GLU 78 Cb -0.02 -1.52 0.00 0.00 0.10 0.00 0.00 34.13 32.69 1be3 s GLU 78 CO -0.00 -4.03 0.00 0.09 0.02 0.00 0.00 175.26 171.34 1be3 n ASN 79 N -5.05 0.00 -4.59 -0.19 3.02 -1.26 -4.81 115.26 102.39 1be3 n ASN 79 Ca 0.09 0.27 -0.41 0.00 -0.03 0.00 0.00 54.58 54.50 1be3 n ASN 79 Cb 0.58 -0.36 -0.03 0.00 -0.61 0.00 0.00 39.78 39.37 1be3 n ASN 79 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1be3 s ASP 80 N -2.59 5.33 0.00 6.41 -1.08 -1.26 -5.25 116.67 118.23 1be3 s ASP 80 Ca 0.00 1.47 0.00 0.00 -0.52 0.00 0.00 52.55 53.50 1be3 s ASP 80 Cb 0.00 -2.51 0.00 0.00 -1.46 0.00 0.00 42.92 38.95 1be3 s ASP 80 CO 0.00 -2.13 0.00 0.54 0.52 0.00 0.00 175.17 174.10