#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1c54 s VAL 2 N 0.00 4.22 -1.76 2.12 1.01 -1.26 -4.32 120.40 120.41 1c54 s VAL 2 Ca 0.00 -0.28 0.15 0.00 0.00 0.00 0.00 61.98 61.85 1c54 s VAL 2 Cb 0.00 -2.78 0.36 0.00 0.00 0.00 0.00 36.38 33.97 1c54 s VAL 2 CO 0.00 0.60 1.36 -0.24 0.00 0.00 0.00 175.10 176.81 1c54 n SER 3 N 2.26 0.00 0.00 3.32 2.88 -0.97 -4.92 113.62 116.19 1c54 n SER 3 Ca -0.18 -0.25 0.00 0.00 -1.33 0.00 0.00 58.87 57.11 1c54 n SER 3 Cb 0.53 -0.12 0.00 0.00 -0.75 0.00 0.00 64.21 63.88 1c54 n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1c54 n GLY 4 N -0.05 2.78 3.91 0.46 0.00 -1.26 -5.05 105.19 105.98 1c54 n GLY 4 Ca 0.10 -2.04 -0.28 0.00 0.00 0.00 0.00 46.02 43.79 1c54 n GLY 4 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1c54 s THR 5 N -2.08 2.23 -0.20 2.61 2.01 -1.26 -2.25 115.64 116.71 1c54 s THR 5 Ca 0.00 -0.04 -0.05 0.00 0.31 0.00 0.00 61.69 61.91 1c54 s THR 5 Cb 0.00 -3.05 0.07 0.00 0.01 0.00 0.00 72.50 69.53 1c54 s THR 5 CO 0.00 -0.06 0.11 0.54 -0.69 0.00 0.00 174.62 174.52 1c54 s VAL 6 N -3.45 -0.11 0.20 3.82 0.11 0.27 -4.76 120.40 116.48 1c54 s VAL 6 Ca 0.61 -0.29 -0.31 0.00 -2.93 0.00 0.00 61.98 59.06 1c54 s VAL 6 Cb -0.11 -0.67 -0.16 0.00 -1.53 0.00 0.00 36.38 33.92 1c54 s VAL 6 CO 0.48 -0.37 1.02 0.00 -3.33 0.00 0.00 175.10 172.89 1c54 h LEU 8 N 2.60 0.22 -1.39 0.00 6.46 -1.34 0.12 115.31 121.98 1c54 h LEU 8 Ca -0.40 0.00 -0.06 0.00 -0.12 0.00 0.00 57.88 57.30 1c54 h LEU 8 Cb 1.36 -0.04 -0.01 0.00 -0.73 0.00 0.00 40.66 41.24 1c54 h LEU 8 CO 0.65 0.14 -0.31 -1.28 -0.62 0.00 0.00 178.44 177.02 1c54 h SER 9 N 0.25 0.00 0.78 1.25 0.87 -1.89 -1.82 113.55 112.99 1c54 h SER 9 Ca 0.21 0.00 -0.15 0.00 -1.23 0.00 0.00 61.79 60.62 1c54 h SER 9 Cb 0.51 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.45 1c54 h SER 9 CO -0.04 0.31 -0.74 0.00 -0.53 0.00 0.00 176.83 175.83 1c54 h ALA 10 N 1.69 0.76 -2.36 6.23 0.00 -1.13 -3.45 119.26 120.99 1c54 h ALA 10 Ca -0.00 -0.67 -0.51 0.00 0.00 0.00 0.00 54.91 53.73 1c54 h ALA 10 Cb 0.57 -0.12 0.08 0.00 0.00 0.00 0.00 17.79 18.32 1c54 h ALA 10 CO 0.04 0.92 0.40 -0.51 0.00 0.00 0.00 179.25 180.10 1c54 s LEU 11 N -7.26 3.13 0.99 0.00 1.43 -0.68 -5.00 118.68 111.29 1c54 s LEU 11 Ca -0.00 1.46 -0.12 0.00 -1.03 0.00 0.00 54.13 54.43 1c54 s LEU 11 Cb 0.12 -4.40 0.18 0.00 0.03 0.00 0.00 46.19 42.11 1c54 s LEU 11 CO 0.78 -1.17 1.09 -2.16 0.23 0.00 0.00 176.35 175.12 1c54 s PRO 12 N -5.15 0.52 0.14 1.29 0.04 -1.26 -4.90 135.00 125.68 1c54 s PRO 12 Ca 0.57 0.65 0.18 0.00 0.04 0.00 0.00 61.00 62.44 1c54 s PRO 12 Cb -0.12 -1.74 0.77 0.00 0.04 0.00 0.00 34.50 33.45 1c54 s PRO 12 CO 0.54 -2.70 1.55 -0.35 0.04 0.00 0.00 177.00 176.08 1c54 n PRO 13 N -4.18 0.10 0.01 0.56 -0.04 -1.26 -1.28 135.00 128.91 1c54 n PRO 13 Ca 0.06 0.38 0.11 0.00 -0.04 0.00 0.00 63.50 64.01 1c54 n PRO 13 Cb 0.56 -1.70 0.09 0.00 -0.04 0.00 0.00 33.50 32.41 1c54 n PRO 13 CO 0.00 0.00 0.00 -0.85 -0.04 0.00 0.00 175.50 174.61 1c54 n GLU 14 N -1.88 0.11 0.01 0.54 0.00 -1.26 -4.25 120.64 113.92 1c54 n GLU 14 Ca 0.02 0.00 -0.13 0.00 0.00 0.00 0.00 57.16 57.06 1c54 n GLU 14 Cb 0.17 -1.54 -0.09 0.00 0.00 0.00 0.00 31.44 29.98 1c54 n GLU 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1c54 h ALA 15 N 2.82 -0.01 -0.25 -1.84 0.00 -1.44 -2.45 119.26 116.08 1c54 h ALA 15 Ca 0.00 -0.13 0.07 0.00 0.00 0.00 0.00 54.91 54.85 1c54 h ALA 15 Cb 0.59 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.37 1c54 h ALA 15 CO 0.00 -0.38 0.25 0.00 0.00 0.00 0.00 179.25 179.13 1c54 h THR 16 N -0.27 0.52 0.27 0.00 1.03 -1.74 -2.56 112.91 110.16 1c54 h THR 16 Ca -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 66.41 66.40 1c54 h THR 16 Cb 0.26 0.80 -0.03 0.00 -1.07 0.00 0.00 68.15 68.11 1c54 h THR 16 CO 0.00 0.00 -0.37 -0.78 -0.01 0.00 0.00 175.52 174.36 1c54 h ASP 17 N 0.00 -1.04 -0.22 0.00 1.82 -1.62 0.24 116.42 115.60 1c54 h ASP 17 Ca 0.12 0.10 0.03 0.00 -0.39 0.00 0.00 57.03 56.89 1c54 h ASP 17 Cb 0.63 0.37 -0.03 0.00 0.68 0.00 0.00 39.33 40.97 1c54 h ASP 17 CO -0.00 -0.49 0.03 0.74 -1.61 0.00 0.00 179.24 177.90 1c54 h THR 18 N -0.70 0.88 -0.75 2.25 2.02 -1.54 -0.43 112.91 114.64 1c54 h THR 18 Ca -0.01 -0.04 0.11 0.00 0.77 0.00 0.00 66.41 67.24 1c54 h THR 18 Cb 0.67 0.76 -0.05 0.00 -1.74 0.00 0.00 68.15 67.79 1c54 h THR 18 CO -0.13 0.02 0.50 -0.07 0.37 0.00 0.00 175.52 176.21 1c54 h LEU 19 N 0.11 0.56 -0.69 2.58 3.38 -1.48 0.18 115.31 119.94 1c54 h LEU 19 Ca 0.10 0.02 -0.12 0.00 0.09 0.00 0.00 57.88 57.97 1c54 h LEU 19 Cb 0.11 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 40.75 1c54 h LEU 19 CO -0.15 0.33 -0.24 -1.13 0.09 0.00 0.00 178.44 177.34 1c54 h ASN 20 N 0.62 0.77 0.28 -0.43 -0.73 0.41 0.14 115.58 116.64 1c54 h ASN 20 Ca 0.35 -0.28 -0.11 0.00 1.87 0.00 0.00 56.30 58.13 1c54 h ASN 20 Cb 0.53 -0.21 -0.01 0.00 0.27 0.00 0.00 38.32 38.90 1c54 h ASN 20 CO -0.13 0.98 -0.43 -0.07 -0.37 0.00 0.00 177.43 177.41 1c54 h LEU 21 N 0.65 0.21 -0.25 0.34 3.38 0.80 0.74 115.31 121.17 1c54 h LEU 21 Ca 0.09 -0.09 -0.10 0.00 0.09 0.00 0.00 57.88 57.87 1c54 h LEU 21 Cb 0.75 -0.06 -0.00 0.00 0.09 0.00 0.00 40.66 41.44 1c54 h LEU 21 CO 0.06 0.62 -0.21 0.40 0.09 0.00 0.00 178.44 179.39 1c54 h ILE 22 N 0.16 1.31 -0.26 1.22 5.03 0.01 0.39 117.51 125.38 1c54 h ILE 22 Ca 0.01 -1.36 -0.12 0.00 -0.12 0.00 0.00 64.86 63.27 1c54 h ILE 22 Cb 0.83 1.63 -0.00 0.00 -3.03 0.00 0.00 36.82 36.25 1c54 h ILE 22 CO 0.06 0.43 -0.30 0.00 -0.68 0.00 0.00 178.15 177.66 1c54 h ALA 23 N 0.69 0.38 -0.18 1.87 0.00 -0.45 -3.06 119.26 118.52 1c54 h ALA 23 Ca 0.05 -0.41 0.00 0.00 0.00 0.00 0.00 54.91 54.55 1c54 h ALA 23 Cb 0.76 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.47 1c54 h ALA 23 CO 0.06 0.40 0.00 0.45 0.00 0.00 0.00 179.25 180.16 1c54 n SER 24 N -4.29 1.75 -4.27 0.00 2.88 0.25 -4.93 113.62 105.02 1c54 n SER 24 Ca -0.04 -1.73 -0.31 0.00 -1.33 0.00 0.00 58.87 55.46 1c54 n SER 24 Cb 0.47 -0.11 -0.09 0.00 -0.75 0.00 0.00 64.21 63.73 1c54 n SER 24 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 1c54 n ASP 25 N 0.38 0.62 0.00 -3.46 2.03 -0.10 -4.55 116.55 111.48 1c54 n ASP 25 Ca 0.16 -1.25 0.00 0.00 0.52 0.00 0.00 54.79 54.22 1c54 n ASP 25 Cb 0.34 -1.76 0.00 0.00 -0.72 0.00 0.00 41.12 38.99 1c54 n ASP 25 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1c54 n GLY 26 N -2.50 -1.80 3.76 0.27 0.00 0.12 -4.88 105.19 100.16 1c54 n GLY 26 Ca -0.32 -1.77 -0.39 0.00 0.00 0.00 0.00 46.02 43.53 1c54 n GLY 26 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1c54 s PRO 27 N 0.00 4.49 -0.32 1.61 0.04 -1.26 -4.80 135.00 134.75 1c54 s PRO 27 Ca 0.00 1.75 -0.15 0.00 0.04 0.00 0.00 61.00 62.64 1c54 s PRO 27 Cb 0.00 -3.01 -0.02 0.00 0.04 0.00 0.00 34.50 31.51 1c54 s PRO 27 CO 0.00 0.09 0.36 -0.06 0.04 0.00 0.00 177.00 177.43 1c54 s PHE 28 N -1.28 3.22 -0.03 0.56 0.40 -1.26 -4.97 117.98 114.61 1c54 s PHE 28 Ca 0.48 0.08 -0.24 0.00 -0.60 0.00 0.00 56.93 56.65 1c54 s PHE 28 Cb -0.30 -2.64 -0.21 0.00 0.51 0.00 0.00 43.02 40.38 1c54 s PHE 28 CO 0.38 -0.38 1.15 -1.00 0.70 0.00 0.00 175.22 176.07 1c54 h PRO 29 N 8.40 0.15 -6.64 0.24 0.13 -2.00 -3.45 132.00 128.83 1c54 h PRO 29 Ca -0.30 -0.12 -0.53 0.00 -0.87 0.00 0.00 66.00 64.18 1c54 h PRO 29 Cb 1.15 0.02 0.04 0.00 0.13 0.00 0.00 31.00 32.34 1c54 h PRO 29 CO 0.68 0.76 0.75 0.71 -0.23 0.00 0.00 178.00 180.66 1c54 s TYR 30 N -3.66 3.15 -0.60 1.56 1.51 -1.26 -4.89 117.35 113.16 1c54 s TYR 30 Ca -0.16 0.98 -0.05 0.00 -1.01 0.00 0.00 57.07 56.83 1c54 s TYR 30 Cb 0.02 -3.75 -0.08 0.00 -0.11 0.00 0.00 41.96 38.04 1c54 s TYR 30 CO 0.72 -2.53 2.10 0.43 -1.11 0.00 0.00 175.55 175.16 1c54 n SER 31 N 3.19 4.14 -2.83 2.29 7.64 -1.26 -4.34 113.62 122.45 1c54 n SER 31 Ca 0.09 -2.22 -0.09 0.00 1.01 0.00 0.00 58.87 57.66 1c54 n SER 31 Cb 0.41 -0.98 0.02 0.00 -1.01 0.00 0.00 64.21 62.65 1c54 n SER 31 CO 0.00 0.00 0.00 1.67 -3.01 0.00 0.00 175.04 173.70 1c54 n GLN 32 N 3.77 0.67 -3.63 1.43 7.27 -1.26 -5.09 117.38 120.53 1c54 n GLN 32 Ca 0.36 -2.04 -0.06 0.00 0.07 0.00 0.00 57.00 55.33 1c54 n GLN 32 Cb 0.24 -1.46 -0.06 0.00 2.41 0.00 0.00 30.24 31.37 1c54 n GLN 32 CO 0.00 0.00 0.00 0.16 0.07 0.00 0.00 177.06 177.29 1c54 s ASP 33 N -0.76 -0.23 0.00 1.69 -4.77 -1.25 -3.37 116.67 107.98 1c54 s ASP 33 Ca 0.32 0.36 0.00 0.00 -3.30 0.00 0.00 52.55 49.92 1c54 s ASP 33 Cb 0.14 0.33 0.00 0.00 -1.09 0.00 0.00 42.92 42.30 1c54 s ASP 33 CO -0.17 -0.14 0.00 0.61 0.70 0.00 0.00 175.17 176.17 1c54 n GLY 34 N 1.29 0.77 3.31 2.12 0.00 -1.26 -5.09 105.19 106.32 1c54 n GLY 34 Ca -0.09 -0.62 -0.28 0.00 0.00 0.00 0.00 46.02 45.04 1c54 n GLY 34 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1c54 s VAL 35 N -2.00 1.94 0.48 1.61 -7.23 -1.26 -5.08 120.40 108.86 1c54 s VAL 35 Ca 0.00 -1.35 -0.16 0.00 -1.81 0.00 0.00 61.98 58.67 1c54 s VAL 35 Cb 0.00 -1.68 -0.08 0.00 0.56 0.00 0.00 36.38 35.18 1c54 s VAL 35 CO 0.00 0.26 0.93 -0.69 -0.31 0.00 0.00 175.10 175.30 1c54 s VAL 36 N -0.84 4.58 -0.40 1.32 1.01 -1.26 -2.02 120.40 122.79 1c54 s VAL 36 Ca 0.10 1.10 0.01 0.00 0.00 0.00 0.00 61.98 63.20 1c54 s VAL 36 Cb -0.10 -3.71 0.13 0.00 0.00 0.00 0.00 36.38 32.70 1c54 s VAL 36 CO 0.02 -0.62 0.21 0.12 0.00 0.00 0.00 175.10 174.83 1c54 s PHE 37 N -2.53 1.78 -0.14 5.22 5.36 0.25 -4.74 117.98 123.18 1c54 s PHE 37 Ca 0.57 -2.21 -0.04 0.00 -0.96 0.00 0.00 56.93 54.30 1c54 s PHE 37 Cb -0.10 -1.74 -0.13 0.00 -0.34 0.00 0.00 43.02 40.71 1c54 s PHE 37 CO 0.30 -0.81 2.19 0.94 -1.46 0.00 0.00 175.22 176.38 1c54 n GLN 38 N 3.84 1.24 -3.47 10.12 0.00 -1.26 -4.43 117.38 123.42 1c54 n GLN 38 Ca 0.07 -0.69 -0.16 0.00 -0.00 0.00 0.00 57.00 56.23 1c54 n GLN 38 Cb 0.36 -1.88 -0.03 0.00 0.00 0.00 0.00 30.24 28.69 1c54 n GLN 38 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.06 177.33 1c54 n ASN 39 N 2.97 -0.23 0.21 1.69 6.94 -1.26 -4.69 115.26 120.88 1c54 n ASN 39 Ca 0.27 -0.56 0.16 0.00 -0.02 0.00 0.00 54.58 54.43 1c54 n ASN 39 Cb 0.44 -0.69 0.82 0.00 -2.36 0.00 0.00 39.78 37.99 1c54 n ASN 39 CO 0.00 0.00 0.00 0.08 -1.03 0.00 0.00 177.26 176.31 1c54 h ARG 40 N 0.03 0.00 0.00 -3.83 -0.00 -1.98 0.67 114.38 109.27 1c54 h ARG 40 Ca -0.29 0.00 0.00 0.00 -0.00 0.00 0.00 59.98 59.69 1c54 h ARG 40 Cb 0.61 0.00 0.00 0.00 -0.00 0.00 0.00 29.97 30.58 1c54 h ARG 40 CO 0.28 0.00 0.00 0.93 -0.00 0.00 0.00 179.97 181.18 1c54 h GLU 41 N 0.00 0.00 -6.80 0.08 5.08 -1.98 -3.47 114.58 107.49 1c54 h GLU 41 Ca 0.08 0.00 -0.56 0.00 -1.00 0.00 0.00 59.36 57.88 1c54 h GLU 41 Cb 0.41 0.00 -0.22 0.00 0.50 0.00 0.00 28.75 29.44 1c54 h GLU 41 CO -0.00 0.00 -0.85 0.45 -1.00 0.00 0.00 179.01 177.61 1c54 n SER 42 N -2.58 -2.81 -0.00 1.42 2.88 0.23 -4.82 113.62 107.94 1c54 n SER 42 Ca 0.03 -1.05 0.08 0.00 -1.33 0.00 0.00 58.87 56.61 1c54 n SER 42 Cb 0.36 -2.61 -0.10 0.00 -0.75 0.00 0.00 64.21 61.11 1c54 n SER 42 CO 0.00 0.00 0.00 0.52 -1.23 0.00 0.00 175.04 174.33 1c54 n VAL 43 N -4.35 0.00 -3.78 2.46 0.31 -1.26 -4.74 118.33 106.97 1c54 n VAL 43 Ca 0.04 -0.15 -0.32 0.00 -0.01 0.00 0.00 64.34 63.91 1c54 n VAL 43 Cb 0.51 0.88 -0.05 0.00 -0.91 0.00 0.00 33.84 34.27 1c54 n VAL 43 CO 0.00 0.00 0.00 -0.76 -1.32 0.00 0.00 176.83 174.75 1c54 s LEU 44 N -2.98 4.32 -0.85 7.52 2.01 -1.26 0.38 118.68 127.81 1c54 s LEU 44 Ca 0.05 0.47 -0.07 0.00 0.01 0.00 0.00 54.13 54.59 1c54 s LEU 44 Cb 0.12 -3.06 -0.13 0.00 0.01 0.00 0.00 46.19 43.13 1c54 s LEU 44 CO 0.69 0.13 2.84 -0.81 1.01 0.00 0.00 176.35 180.22 1c54 n PRO 45 N 0.37 2.58 0.00 1.29 -0.04 -1.26 -3.34 135.00 134.60 1c54 n PRO 45 Ca -0.05 -1.52 0.00 0.00 -0.04 0.00 0.00 63.50 61.89 1c54 n PRO 45 Cb 0.52 -2.39 0.00 0.00 -0.04 0.00 0.00 33.50 31.59 1c54 n PRO 45 CO 0.00 0.00 0.00 2.41 -0.04 0.00 0.00 175.50 177.87 1c54 n THR 46 N 3.34 0.00 0.00 0.52 -1.04 -1.26 -4.90 114.28 110.94 1c54 n THR 46 Ca 0.55 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.56 1c54 n THR 46 Cb 0.41 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.92 1c54 n THR 46 CO 0.00 0.00 0.00 1.67 -0.64 0.00 0.00 175.07 176.10 1c54 n GLN 47 N 0.00 0.00 -1.28 -2.82 7.27 -1.26 -5.00 117.38 114.29 1c54 n GLN 47 Ca 0.00 0.00 -0.41 0.00 0.07 0.00 0.00 57.00 56.66 1c54 n GLN 47 Cb 0.00 0.00 0.00 0.00 2.41 0.00 0.00 30.24 32.65 1c54 n GLN 47 CO 0.00 0.00 0.00 -1.13 0.07 0.00 0.00 177.06 176.00 1c54 n SER 48 N 0.00 -3.13 -4.68 1.69 3.41 -1.26 -4.79 113.62 104.87 1c54 n SER 48 Ca 0.00 0.76 -0.35 0.00 -0.26 0.00 0.00 58.87 59.02 1c54 n SER 48 Cb 0.00 -0.87 -0.09 0.00 -0.26 0.00 0.00 64.21 62.99 1c54 n SER 48 CO 0.00 0.00 0.00 -0.47 -0.16 0.00 0.00 175.04 174.41 1c54 s TYR 49 N -1.78 3.28 0.00 7.33 5.04 -1.26 -4.30 117.35 125.65 1c54 s TYR 49 Ca 0.59 0.16 0.00 0.00 -2.44 0.00 0.00 57.07 55.37 1c54 s TYR 49 Cb -0.59 -1.99 0.00 0.00 0.35 0.00 0.00 41.96 39.73 1c54 s TYR 49 CO 0.64 0.31 0.00 0.41 -1.34 0.00 0.00 175.55 175.57 1c54 n GLY 50 N 2.99 2.86 0.00 8.97 0.00 -1.26 -4.83 105.19 113.92 1c54 n GLY 50 Ca -0.18 0.00 0.12 0.00 0.00 0.00 0.00 46.02 45.96 1c54 n GLY 50 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1c54 n TYR 51 N -2.00 0.00 -4.20 1.61 9.36 -1.26 -4.74 117.16 115.93 1c54 n TYR 51 Ca 0.00 0.00 -0.19 0.00 3.32 0.00 0.00 57.90 61.03 1c54 n TYR 51 Cb 0.00 -0.05 -0.12 0.00 -0.63 0.00 0.00 39.34 38.54 1c54 n TYR 51 CO 0.00 0.00 0.00 0.71 0.22 0.00 0.00 176.86 177.79 1c54 s TYR 52 N -2.11 1.33 0.05 2.98 1.51 -1.26 -0.47 117.35 119.37 1c54 s TYR 52 Ca 0.32 -0.49 -0.10 0.00 -1.01 0.00 0.00 57.07 55.79 1c54 s TYR 52 Cb 0.16 -0.73 0.01 0.00 -0.11 0.00 0.00 41.96 41.29 1c54 s TYR 52 CO 0.28 0.10 0.21 -1.01 -1.11 0.00 0.00 175.55 174.02 1c54 s HIS 53 N -1.55 0.04 -0.13 2.71 3.76 -0.43 -0.59 115.29 119.10 1c54 s HIS 53 Ca 0.02 -0.27 -0.03 0.00 -0.15 0.00 0.00 55.06 54.64 1c54 s HIS 53 Cb -0.08 -0.01 -0.03 0.00 1.11 0.00 0.00 32.58 33.57 1c54 s HIS 53 CO 0.03 -0.46 -0.04 -1.21 -0.85 0.00 0.00 174.74 172.21 1c54 s GLU 54 N -2.71 3.43 -0.40 1.40 2.02 -0.86 -1.52 118.70 120.07 1c54 s GLU 54 Ca -0.04 -0.51 0.09 0.00 0.02 0.00 0.00 54.97 54.54 1c54 s GLU 54 Cb -0.00 -2.85 0.31 0.00 0.10 0.00 0.00 34.13 31.69 1c54 s GLU 54 CO -0.05 0.37 0.78 0.66 0.02 0.00 0.00 175.26 177.05 1c54 n TYR 55 N 3.13 -0.86 -1.44 1.61 4.01 0.68 -3.79 117.16 120.51 1c54 n TYR 55 Ca -0.18 -3.25 -0.56 0.00 -0.16 0.00 0.00 57.90 53.75 1c54 n TYR 55 Cb 0.53 0.18 -0.08 0.00 -0.31 0.00 0.00 39.34 39.66 1c54 n TYR 55 CO 0.00 0.00 0.00 2.41 -0.46 0.00 0.00 176.86 178.81 1c54 n THR 56 N 0.65 0.00 -3.10 -0.72 -1.04 -1.22 -3.40 114.28 105.46 1c54 n THR 56 Ca 0.19 0.00 -0.42 0.00 -2.04 0.00 0.00 64.05 61.78 1c54 n THR 56 Cb 0.64 -0.10 -0.06 0.00 -1.82 0.00 0.00 70.33 68.98 1c54 n THR 56 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 1c54 s VAL 57 N 0.62 4.85 0.31 12.58 0.11 -1.26 -4.82 120.40 132.78 1c54 s VAL 57 Ca 0.87 0.47 -0.19 0.00 -2.93 0.00 0.00 61.98 60.20 1c54 s VAL 57 Cb -1.22 -4.13 -0.13 0.00 -1.53 0.00 0.00 36.38 29.36 1c54 s VAL 57 CO 0.58 -0.41 0.15 -0.38 -3.33 0.00 0.00 175.10 171.70 1c54 n ILE 58 N 5.69 0.77 -4.11 7.04 5.41 -1.26 -4.60 119.36 128.31 1c54 n ILE 58 Ca -0.01 -0.42 -0.15 0.00 1.00 0.00 0.00 62.75 63.17 1c54 n ILE 58 Cb 0.48 0.00 -0.14 0.00 -0.71 0.00 0.00 39.64 39.27 1c54 n ILE 58 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 176.55 175.66 1c54 s THR 59 N -1.30 0.34 0.38 1.39 2.01 -1.26 -4.61 115.64 112.59 1c54 s THR 59 Ca 0.51 -0.20 -0.25 0.00 0.31 0.00 0.00 61.69 62.06 1c54 s THR 59 Cb -0.59 -0.30 -0.09 0.00 0.01 0.00 0.00 72.50 71.54 1c54 s THR 59 CO 0.52 0.09 1.06 -2.16 -0.69 0.00 0.00 174.62 173.44 1c54 s PRO 60 N -0.13 4.22 -1.32 4.92 0.04 -1.26 -3.35 135.00 138.12 1c54 s PRO 60 Ca 0.01 1.56 -0.03 0.00 0.04 0.00 0.00 61.00 62.58 1c54 s PRO 60 Cb -0.02 -2.63 0.02 0.00 0.04 0.00 0.00 34.50 31.91 1c54 s PRO 60 CO -0.00 -0.10 0.22 0.41 0.04 0.00 0.00 177.00 177.57 1c54 n GLY 61 N 0.46 -0.50 3.36 0.56 0.00 -1.26 -4.91 105.19 102.90 1c54 n GLY 61 Ca 0.04 0.04 -0.46 0.00 0.00 0.00 0.00 46.02 45.65 1c54 n GLY 61 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1c54 s ALA 62 N -2.86 3.70 0.50 4.61 0.00 -1.21 -4.90 121.76 121.59 1c54 s ALA 62 Ca 0.14 -2.80 0.40 0.00 0.00 0.00 0.00 51.96 49.71 1c54 s ALA 62 Cb -0.07 -3.57 1.59 0.00 0.00 0.00 0.00 23.12 21.07 1c54 s ALA 62 CO 0.18 -2.38 1.60 0.00 0.00 0.00 0.00 175.76 175.15 1c54 h ARG 63 N 8.53 0.02 0.00 0.00 3.08 -1.91 -3.43 114.38 120.67 1c54 h ARG 63 Ca -0.06 -0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.99 1c54 h ARG 63 Cb 1.06 -0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.11 1c54 h ARG 63 CO 0.96 0.01 0.00 0.25 -1.07 0.00 0.00 179.97 180.12 1c54 n THR 64 N -4.35 0.00 0.33 2.04 -2.24 -1.26 -4.99 114.28 103.80 1c54 n THR 64 Ca 0.41 0.00 0.17 0.00 -2.27 0.00 0.00 64.05 62.36 1c54 n THR 64 Cb 1.73 0.00 0.93 0.00 -2.10 0.00 0.00 70.33 70.89 1c54 n THR 64 CO 0.00 0.00 0.00 0.03 -0.57 0.00 0.00 175.07 174.53 1c54 h ARG 65 N 0.00 0.00 -2.23 -0.78 3.08 -1.98 -3.48 114.38 108.99 1c54 h ARG 65 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 1c54 h ARG 65 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.05 1c54 h ARG 65 CO 0.00 0.00 -0.53 0.41 -1.07 0.00 0.00 179.97 178.78 1c54 n GLY 66 N -1.18 -4.11 0.56 0.04 0.00 -1.26 -4.59 105.19 94.64 1c54 n GLY 66 Ca -0.02 -0.79 0.43 0.00 0.00 0.00 0.00 46.02 45.64 1c54 n GLY 66 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 173.32 172.41 1c54 h THR 67 N 1.30 0.07 -0.97 2.61 1.35 -1.92 -3.42 112.91 111.93 1c54 h THR 67 Ca 0.00 -0.01 -0.77 0.00 -0.55 0.00 0.00 66.41 65.07 1c54 h THR 67 Cb 0.00 0.04 0.04 0.00 -1.73 0.00 0.00 68.15 66.50 1c54 h THR 67 CO 0.00 0.01 0.13 0.54 -0.25 0.00 0.00 175.52 175.95 1c54 n ARG 68 N -4.42 0.00 -3.65 4.72 3.00 -1.26 -1.07 116.66 113.98 1c54 n ARG 68 Ca 0.40 0.00 -0.10 0.00 -0.01 0.00 0.00 57.85 58.14 1c54 n ARG 68 Cb 1.66 -1.45 -0.08 0.00 0.00 0.00 0.00 32.46 32.59 1c54 n ARG 68 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.63 178.66 1c54 s ARG 69 N 0.35 0.71 -0.12 5.56 1.81 -1.26 -4.21 118.95 121.79 1c54 s ARG 69 Ca 0.90 1.08 -0.01 0.00 -1.72 0.00 0.00 55.73 55.98 1c54 s ARG 69 Cb -1.26 0.22 -0.02 0.00 -0.45 0.00 0.00 34.95 33.44 1c54 s ARG 69 CO 0.58 -0.13 -0.10 0.42 -0.68 0.00 0.00 175.30 175.39 1c54 s ILE 70 N 1.13 3.39 -0.31 1.52 1.01 -1.22 -1.63 121.20 125.08 1c54 s ILE 70 Ca -0.06 -0.56 0.03 0.00 0.00 0.00 0.00 60.65 60.06 1c54 s ILE 70 Cb -0.05 -2.42 0.09 0.00 0.01 0.00 0.00 42.46 40.08 1c54 s ILE 70 CO -0.11 0.54 0.01 -0.63 0.00 0.00 0.00 174.94 174.74 1c54 s ILE 71 N 0.04 2.12 0.48 2.92 -1.09 0.55 -0.23 121.20 125.99 1c54 s ILE 71 Ca -0.03 -2.06 -0.04 0.00 -2.23 0.00 0.00 60.65 56.29 1c54 s ILE 71 Cb -0.14 -2.48 -0.02 0.00 -1.58 0.00 0.00 42.46 38.24 1c54 s ILE 71 CO 0.04 -0.44 0.76 0.42 -1.23 0.00 0.00 174.94 174.48 1c54 s THR 72 N 1.02 4.62 0.33 2.92 -4.23 -0.57 0.84 115.64 120.57 1c54 s THR 72 Ca 0.05 -0.01 0.09 0.00 -1.18 0.00 0.00 61.69 60.64 1c54 s THR 72 Cb -0.19 -3.75 -0.05 0.00 1.34 0.00 0.00 72.50 69.84 1c54 s THR 72 CO -0.08 -0.68 -0.01 -0.83 -0.54 0.00 0.00 174.62 172.47 1c54 s GLY 73 N -4.14 2.04 0.35 3.99 0.00 -0.17 -1.31 107.32 108.08 1c54 s GLY 73 Ca 0.47 -1.95 0.26 0.00 0.00 0.00 0.00 44.72 43.51 1c54 s GLY 73 CO 0.43 -1.90 1.79 -2.09 0.00 0.00 0.00 173.10 171.32 1c54 h GLU 74 N 1.86 0.00 -5.33 2.90 4.57 -1.10 -3.40 114.58 114.08 1c54 h GLU 74 Ca -0.43 0.00 -0.62 0.00 -1.18 0.00 0.00 59.36 57.13 1c54 h GLU 74 Cb 1.25 0.00 -0.15 0.00 -0.16 0.00 0.00 28.75 29.69 1c54 h GLU 74 CO 0.66 0.00 -0.56 0.00 -1.18 0.00 0.00 179.01 177.93 1c54 s ALA 75 N -3.53 3.42 0.42 2.92 0.00 -1.26 -5.08 121.76 118.65 1c54 s ALA 75 Ca 0.00 -0.74 -0.25 0.00 0.00 0.00 0.00 51.96 50.97 1c54 s ALA 75 Cb 0.08 -1.90 -0.10 0.00 0.00 0.00 0.00 23.12 21.21 1c54 s ALA 75 CO 0.33 0.22 1.22 2.41 0.00 0.00 0.00 175.76 179.95 1c54 n THR 76 N 3.38 2.54 -2.11 0.00 -1.04 -1.26 -3.01 114.28 112.78 1c54 n THR 76 Ca -0.17 -0.50 -0.01 0.00 -2.04 0.00 0.00 64.05 61.33 1c54 n THR 76 Cb 0.52 -1.49 0.00 0.00 -1.82 0.00 0.00 70.33 67.54 1c54 n THR 76 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1c54 n GLN 77 N 0.07 -0.14 -2.50 -2.82 6.02 -1.26 -4.99 117.38 111.76 1c54 n GLN 77 Ca 0.07 0.05 -0.22 0.00 -0.01 0.00 0.00 57.00 56.90 1c54 n GLN 77 Cb 0.39 -3.45 0.01 0.00 1.02 0.00 0.00 30.24 28.22 1c54 n GLN 77 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 177.06 176.44 1c54 n GLU 78 N -1.04 2.84 -3.54 -1.09 1.02 -1.16 -4.83 120.64 112.83 1c54 n GLU 78 Ca -0.01 -4.14 -0.42 0.00 -0.02 0.00 0.00 57.16 52.57 1c54 n GLU 78 Cb 0.51 -1.99 -0.10 0.00 -0.02 0.00 0.00 31.44 29.84 1c54 n GLU 78 CO 0.00 0.00 0.00 0.16 1.18 0.00 0.00 177.13 178.47 1c54 s ASP 79 N -3.45 5.84 -0.15 1.62 1.47 -1.25 -0.99 116.67 119.76 1c54 s ASP 79 Ca 0.42 -1.17 -0.12 0.00 1.18 0.00 0.00 52.55 52.86 1c54 s ASP 79 Cb 0.41 -2.06 -0.05 0.00 -0.34 0.00 0.00 42.92 40.88 1c54 s ASP 79 CO -0.11 -0.48 0.26 -0.31 0.68 0.00 0.00 175.17 175.21 1c54 s TYR 80 N 1.56 3.50 -0.18 2.11 2.02 0.25 -0.31 117.35 126.29 1c54 s TYR 80 Ca 0.03 0.58 -0.04 0.00 -0.37 0.00 0.00 57.07 57.28 1c54 s TYR 80 Cb -0.21 -2.26 -0.02 0.00 -0.40 0.00 0.00 41.96 39.07 1c54 s TYR 80 CO 0.06 0.35 -0.04 -0.47 -1.57 0.00 0.00 175.55 173.88 1c54 s TYR 81 N 0.11 2.98 -0.02 2.71 6.14 0.48 -0.33 117.35 129.42 1c54 s TYR 81 Ca 0.16 -0.54 -0.01 0.00 0.64 0.00 0.00 57.07 57.31 1c54 s TYR 81 Cb -0.13 -2.01 -0.00 0.00 0.42 0.00 0.00 41.96 40.24 1c54 s TYR 81 CO 0.04 -0.24 -0.02 0.00 0.64 0.00 0.00 175.55 175.97 1c54 h THR 82 N 5.38 0.00 0.00 4.34 1.03 -1.38 0.18 112.91 122.46 1c54 h THR 82 Ca -0.34 -0.13 0.00 0.00 -0.01 0.00 0.00 66.41 65.93 1c54 h THR 82 Cb 1.18 0.00 0.00 0.00 -1.07 0.00 0.00 68.15 68.26 1c54 h THR 82 CO 0.60 0.00 0.00 0.61 -0.01 0.00 0.00 175.52 176.72 1c54 n GLY 83 N 1.78 0.35 0.09 2.99 0.00 -1.26 -4.61 105.19 104.54 1c54 n GLY 83 Ca -0.01 0.00 0.02 0.00 0.00 0.00 0.00 46.02 46.03 1c54 n GLY 83 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1c54 n ASP 84 N -0.13 1.07 -2.52 1.61 -0.08 -1.26 -4.31 116.55 110.93 1c54 n ASP 84 Ca 0.00 -1.84 -0.03 0.00 -1.51 0.00 0.00 54.79 51.41 1c54 n ASP 84 Cb 0.06 -0.10 0.00 0.00 2.34 0.00 0.00 41.12 43.43 1c54 n ASP 84 CO 0.00 0.00 0.00 1.57 0.12 0.00 0.00 177.20 178.89 1c54 n HIS 85 N -0.41 -2.99 -2.39 -0.67 -0.00 -0.23 -4.02 115.22 104.50 1c54 n HIS 85 Ca 0.03 1.27 -0.11 0.00 -0.00 0.00 0.00 57.72 58.90 1c54 n HIS 85 Cb 0.47 -3.55 -0.01 0.00 -0.00 0.00 0.00 29.99 26.90 1c54 n HIS 85 CO 0.00 0.00 0.00 0.66 -0.00 0.00 0.00 176.34 177.00 1c54 n TYR 86 N 0.10 -1.41 0.39 1.57 4.01 -1.26 -4.80 117.16 115.75 1c54 n TYR 86 Ca 0.05 0.00 0.04 0.00 -0.16 0.00 0.00 57.90 57.83 1c54 n TYR 86 Cb 0.19 -2.61 0.01 0.00 -0.31 0.00 0.00 39.34 36.62 1c54 n TYR 86 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1c54 n ALA 87 N -2.12 2.71 -3.51 -0.72 0.00 -1.26 -5.03 120.51 110.57 1c54 n ALA 87 Ca -0.13 -0.45 -0.09 0.00 0.00 0.00 0.00 53.44 52.77 1c54 n ALA 87 Cb 0.59 -0.31 -0.02 0.00 0.00 0.00 0.00 19.45 19.71 1c54 n ALA 87 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1c54 s THR 88 N -1.16 0.00 -0.28 0.00 -4.23 -1.26 -5.00 115.64 103.70 1c54 s THR 88 Ca 0.08 -0.10 -0.03 0.00 -1.18 0.00 0.00 61.69 60.46 1c54 s THR 88 Cb 0.07 -1.13 0.16 0.00 1.34 0.00 0.00 72.50 72.94 1c54 s THR 88 CO 0.20 0.00 0.55 -0.36 -0.54 0.00 0.00 174.62 174.47 1c54 s PHE 89 N -3.37 -1.37 -0.24 3.99 0.08 -1.20 -3.70 117.98 112.17 1c54 s PHE 89 Ca 0.05 1.62 -0.01 0.00 0.12 0.00 0.00 56.93 58.71 1c54 s PHE 89 Cb -0.01 0.48 0.07 0.00 -0.57 0.00 0.00 43.02 42.99 1c54 s PHE 89 CO -0.09 -0.80 0.03 -1.12 -0.10 0.00 0.00 175.22 173.15 1c54 s SER 90 N 2.79 3.51 0.78 1.36 0.01 0.63 -2.30 113.70 120.49 1c54 s SER 90 Ca 0.14 -1.18 -0.17 0.00 1.31 0.00 0.00 55.95 56.05 1c54 s SER 90 Cb -0.14 -0.83 -0.13 0.00 0.21 0.00 0.00 66.02 65.13 1c54 s SER 90 CO -0.19 -0.33 -0.32 0.18 0.41 0.00 0.00 173.24 172.99 1c54 n LEU 91 N 4.89 -3.99 -4.42 2.44 4.77 -0.95 -0.39 117.00 119.35 1c54 n LEU 91 Ca -0.07 0.41 -0.41 0.00 -0.03 0.00 0.00 56.01 55.91 1c54 n LEU 91 Cb 0.45 -0.88 -0.11 0.00 -2.33 0.00 0.00 43.42 40.55 1c54 n LEU 91 CO 0.14 -5.09 -0.13 -0.63 -1.33 0.00 0.00 177.39 170.34 1c54 s ILE 92 N -2.01 4.84 -1.12 -0.08 1.09 0.57 0.98 121.20 125.47 1c54 s ILE 92 Ca 0.50 -0.70 -0.20 0.00 -1.10 0.00 0.00 60.65 59.15 1c54 s ILE 92 Cb -0.32 -3.66 0.08 0.00 -1.06 0.00 0.00 42.46 37.50 1c54 s ILE 92 CO 0.73 -0.21 1.50 -1.81 -0.10 0.00 0.00 174.94 175.05 1c54 s ASP 93 N 1.61 6.68 0.26 3.58 1.01 0.16 -4.79 116.67 125.19 1c54 s ASP 93 Ca 0.03 -2.00 0.06 0.00 0.71 0.00 0.00 52.55 51.35 1c54 s ASP 93 Cb -0.19 -2.54 0.35 0.00 1.01 0.00 0.00 42.92 41.56 1c54 s ASP 93 CO 0.08 -1.27 1.63 1.56 0.21 0.00 0.00 175.17 177.38 1c54 h GLN 94 N 8.70 0.24 -0.12 8.23 7.50 -1.94 -0.22 115.11 137.50 1c54 h GLN 94 Ca 0.29 -0.14 0.03 0.00 0.50 0.00 0.00 58.65 59.33 1c54 h GLN 94 Cb 0.95 0.01 -0.00 0.00 0.05 0.00 0.00 27.48 28.49 1c54 h GLN 94 CO 1.38 0.69 0.22 0.00 -1.50 0.00 0.00 178.83 179.62 1c54 h THR 95 N 0.19 0.25 0.00 -0.54 1.03 -1.98 -3.44 112.91 108.42 1c54 h THR 95 Ca 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 66.41 66.41 1c54 h THR 95 Cb 0.97 0.81 0.00 0.00 -1.07 0.00 0.00 68.15 68.86 1c54 h THR 95 CO 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 175.52 175.59