#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 3.53 -1.58 2.12 1.01 -1.26 -4.58 120.40 119.65 1c54 s VAL 2 Ca 0.00 0.55 0.00 0.00 0.00 0.00 0.00 61.98 62.53 1c54 s VAL 2 Cb 0.00 -3.66 0.00 0.00 0.00 0.00 0.00 36.38 32.72 1c54 s VAL 2 CO 0.00 -0.39 0.73 -1.54 0.00 0.00 0.00 175.10 173.90 1c54 n SER 3 N 9.78 0.39 0.00 3.32 3.41 -1.15 -4.95 113.62 124.42 1c54 n SER 3 Ca 0.22 -1.84 0.00 0.00 -0.26 0.00 0.00 58.87 56.99 1c54 n SER 3 Cb 0.46 -0.19 0.00 0.00 -0.26 0.00 0.00 64.21 64.22 1c54 n SER 3 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1c54 n GLY 4 N 0.26 0.46 3.99 5.00 0.00 -1.26 -5.08 105.19 108.56 1c54 n GLY 4 Ca 0.00 -2.28 -0.18 0.00 0.00 0.00 0.00 46.02 43.56 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 -0.11 2.85 -0.21 2.61 2.01 -1.26 -1.49 115.64 120.03 1c54 s THR 5 Ca 0.00 -1.05 -0.04 0.00 0.31 0.00 0.00 61.69 60.91 1c54 s THR 5 Cb 0.00 -2.89 0.08 0.00 0.01 0.00 0.00 72.50 69.70 1c54 s THR 5 CO 0.00 0.00 0.16 0.54 -0.69 0.00 0.00 174.62 174.63 1c54 s VAL 6 N -2.41 -0.19 -0.00 3.82 0.11 0.22 -4.77 120.40 117.18 1c54 s VAL 6 Ca 0.55 -0.29 -0.38 0.00 -2.93 0.00 0.00 61.98 58.92 1c54 s VAL 6 Cb -0.09 -0.72 -0.18 0.00 -1.53 0.00 0.00 36.38 33.87 1c54 s VAL 6 CO 0.33 -0.36 1.33 0.00 -3.33 0.00 0.00 175.10 173.07 1c54 h LEU 8 N 4.49 0.61 -2.18 0.00 5.85 -1.58 0.15 115.31 122.65 1c54 h LEU 8 Ca -0.48 0.05 0.00 0.00 0.84 0.00 0.00 57.88 58.29 1c54 h LEU 8 Cb 1.36 -0.07 0.00 0.00 0.37 0.00 0.00 40.66 42.32 1c54 h LEU 8 CO 0.78 0.28 0.00 -1.28 -0.34 0.00 0.00 178.44 177.87 1c54 h SER 9 N 0.63 0.00 0.81 1.25 0.87 -1.86 -1.20 113.55 114.05 1c54 h SER 9 Ca 0.47 0.00 -0.22 0.00 -1.23 0.00 0.00 61.79 60.81 1c54 h SER 9 Cb 0.86 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.80 1c54 h SER 9 CO -0.22 0.00 -1.04 0.00 -0.53 0.00 0.00 176.83 175.04 1c54 h ALA 10 N 2.01 0.33 -2.15 6.23 0.00 -1.00 -3.46 119.26 121.21 1c54 h ALA 10 Ca 0.00 -0.86 -0.46 0.00 0.00 0.00 0.00 54.91 53.59 1c54 h ALA 10 Cb 0.25 -0.10 0.11 0.00 0.00 0.00 0.00 17.79 18.05 1c54 h ALA 10 CO 0.00 1.10 0.31 -0.51 0.00 0.00 0.00 179.25 180.15 1c54 s LEU 11 N -6.99 2.74 0.99 0.00 1.43 -0.45 -5.04 118.68 111.37 1c54 s LEU 11 Ca -0.01 0.35 -0.12 0.00 -1.03 0.00 0.00 54.13 53.32 1c54 s LEU 11 Cb 0.09 -2.74 0.18 0.00 0.03 0.00 0.00 46.19 43.76 1c54 s LEU 11 CO 0.84 -2.05 1.10 -2.16 0.23 0.00 0.00 176.35 174.30 1c54 s PRO 12 N -5.50 0.50 0.34 1.29 0.04 -1.26 -4.93 135.00 125.48 1c54 s PRO 12 Ca 0.66 0.50 0.26 0.00 0.04 0.00 0.00 61.00 62.46 1c54 s PRO 12 Cb -0.08 -1.75 1.13 0.00 0.04 0.00 0.00 34.50 33.84 1c54 s PRO 12 CO 0.48 -2.68 1.79 -1.00 0.04 0.00 0.00 177.00 175.63 1c54 h PRO 13 N -1.85 0.00 -0.08 0.56 0.13 -1.97 -1.95 132.00 126.84 1c54 h PRO 13 Ca -0.54 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.59 1c54 h PRO 13 Cb 1.33 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.46 1c54 h PRO 13 CO 0.58 0.00 0.00 -0.85 -0.23 0.00 0.00 178.00 177.50 1c54 n GLU 14 N -2.45 1.51 0.00 0.86 0.00 -1.26 -3.93 120.64 115.37 1c54 n GLU 14 Ca 0.01 -0.76 -0.08 0.00 0.00 0.00 0.00 57.16 56.33 1c54 n GLU 14 Cb 0.22 -1.41 -0.07 0.00 0.00 0.00 0.00 31.44 30.19 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 4.04 -0.13 -0.57 -1.84 0.00 -1.60 -3.23 119.26 115.94 1c54 h ALA 15 Ca 0.00 -0.22 0.16 0.00 0.00 0.00 0.00 54.91 54.85 1c54 h ALA 15 Cb 0.35 0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.17 1c54 h ALA 15 CO 0.00 -0.16 0.43 0.00 0.00 0.00 0.00 179.25 179.52 1c54 h THR 16 N -0.95 0.63 0.01 0.00 1.03 -1.75 -2.28 112.91 109.61 1c54 h THR 16 Ca -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 66.41 66.41 1c54 h THR 16 Cb 0.49 0.69 -0.05 0.00 -1.07 0.00 0.00 68.15 68.20 1c54 h THR 16 CO 0.02 0.00 -0.45 -0.78 -0.01 0.00 0.00 175.52 174.30 1c54 h ASP 17 N 0.00 -1.37 -0.15 0.00 1.82 -1.71 0.25 116.42 115.26 1c54 h ASP 17 Ca 0.27 0.16 0.04 0.00 -0.39 0.00 0.00 57.03 57.11 1c54 h ASP 17 Cb 1.14 0.53 -0.04 0.00 0.68 0.00 0.00 39.33 41.63 1c54 h ASP 17 CO -0.00 -0.48 -0.11 0.74 -1.61 0.00 0.00 179.24 177.78 1c54 h THR 18 N -0.61 0.68 -0.67 2.25 2.02 -1.52 -0.11 112.91 114.95 1c54 h THR 18 Ca 0.04 0.00 0.09 0.00 0.77 0.00 0.00 66.41 67.30 1c54 h THR 18 Cb 0.68 0.68 -0.04 0.00 -1.74 0.00 0.00 68.15 67.73 1c54 h THR 18 CO -0.32 0.00 0.44 -0.07 0.37 0.00 0.00 175.52 175.94 1c54 h LEU 19 N -0.11 0.51 -0.82 2.58 3.38 -1.49 0.20 115.31 119.55 1c54 h LEU 19 Ca 0.09 0.01 -0.10 0.00 0.09 0.00 0.00 57.88 57.97 1c54 h LEU 19 Cb 0.25 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 40.89 1c54 h LEU 19 CO -0.22 0.32 -0.17 -1.13 0.09 0.00 0.00 178.44 177.32 1c54 h ASN 20 N 0.57 0.69 0.42 -0.43 -0.73 0.78 0.28 115.58 117.16 1c54 h ASN 20 Ca 0.30 -0.22 -0.16 0.00 1.87 0.00 0.00 56.30 58.10 1c54 h ASN 20 Cb 0.43 -0.19 -0.01 0.00 0.27 0.00 0.00 38.32 38.82 1c54 h ASN 20 CO -0.10 0.87 -0.66 -0.07 -0.37 0.00 0.00 177.43 177.10 1c54 h LEU 21 N 0.62 0.26 -0.34 0.34 3.38 0.94 0.72 115.31 121.23 1c54 h LEU 21 Ca 0.10 -0.16 -0.17 0.00 0.09 0.00 0.00 57.88 57.74 1c54 h LEU 21 Cb 0.64 -0.08 -0.00 0.00 0.09 0.00 0.00 40.66 41.31 1c54 h LEU 21 CO 0.05 0.85 -0.44 0.40 0.09 0.00 0.00 178.44 179.38 1c54 h ILE 22 N 0.16 1.28 -0.18 1.22 5.03 -0.10 0.35 117.51 125.26 1c54 h ILE 22 Ca -0.01 -1.62 -0.16 0.00 -0.12 0.00 0.00 64.86 62.95 1c54 h ILE 22 Cb 1.19 1.51 0.00 0.00 -3.03 0.00 0.00 36.82 36.49 1c54 h ILE 22 CO 0.10 0.53 -0.51 0.00 -0.68 0.00 0.00 178.15 177.59 1c54 h ALA 23 N 0.73 0.31 -0.38 1.87 0.00 -0.25 -3.16 119.26 118.37 1c54 h ALA 23 Ca 0.04 -0.50 0.00 0.00 0.00 0.00 0.00 54.91 54.45 1c54 h ALA 23 Cb 1.04 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.79 1c54 h ALA 23 CO 0.10 0.49 0.00 0.45 0.00 0.00 0.00 179.25 180.30 1c54 n SER 24 N -4.15 2.50 -3.89 0.00 2.88 0.25 -4.92 113.62 106.28 1c54 n SER 24 Ca -0.06 -1.92 -0.30 0.00 -1.33 0.00 0.00 58.87 55.26 1c54 n SER 24 Cb 0.60 -0.25 -0.04 0.00 -0.75 0.00 0.00 64.21 63.77 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 0.86 -2.31 0.00 -3.46 -0.08 0.03 -4.51 116.55 107.07 1c54 n ASP 25 Ca 0.17 -0.72 0.00 0.00 -1.51 0.00 0.00 54.79 52.72 1c54 n ASP 25 Cb 0.42 -1.97 0.00 0.00 2.34 0.00 0.00 41.12 41.91 1c54 n ASP 25 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1c54 n GLY 26 N -1.04 -1.48 3.76 0.27 0.00 0.10 -4.84 105.19 101.96 1c54 n GLY 26 Ca 0.07 -2.08 -0.40 0.00 0.00 0.00 0.00 46.02 43.60 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 4.63 -0.03 1.61 0.04 -1.26 -4.80 135.00 135.19 1c54 s PRO 27 Ca 0.00 1.80 -0.18 0.00 0.04 0.00 0.00 61.00 62.66 1c54 s PRO 27 Cb 0.00 -3.20 -0.05 0.00 0.04 0.00 0.00 34.50 31.29 1c54 s PRO 27 CO 0.00 0.19 0.50 -0.06 0.04 0.00 0.00 177.00 177.67 1c54 s PHE 28 N -1.04 3.65 -0.08 0.56 0.40 -1.26 -4.93 117.98 115.29 1c54 s PHE 28 Ca 0.45 1.04 -0.10 0.00 -0.60 0.00 0.00 56.93 57.72 1c54 s PHE 28 Cb -0.32 -2.48 -0.07 0.00 0.51 0.00 0.00 43.02 40.66 1c54 s PHE 28 CO 0.40 0.40 0.38 -1.00 0.70 0.00 0.00 175.22 176.10 1c54 h PRO 29 N 5.62 -0.20 -7.29 0.24 0.13 -1.99 -3.46 132.00 125.06 1c54 h PRO 29 Ca -0.46 0.01 -0.52 0.00 -0.87 0.00 0.00 66.00 64.17 1c54 h PRO 29 Cb 1.20 0.04 0.15 0.00 0.13 0.00 0.00 31.00 32.53 1c54 h PRO 29 CO 0.69 -0.00 0.29 0.71 -0.23 0.00 0.00 178.00 179.45 1c54 s TYR 30 N -2.43 2.21 -2.00 1.56 1.51 -1.26 -4.93 117.35 112.01 1c54 s TYR 30 Ca -0.06 1.64 0.24 0.00 -1.01 0.00 0.00 57.07 57.89 1c54 s TYR 30 Cb 0.00 -3.18 1.42 0.00 -0.11 0.00 0.00 41.96 40.10 1c54 s TYR 30 CO 0.20 -2.19 1.84 0.43 -1.11 0.00 0.00 175.55 174.71 1c54 n SER 31 N -3.71 0.00 -4.39 2.29 7.64 -1.26 -4.54 113.62 109.66 1c54 n SER 31 Ca 0.10 -0.97 -0.45 0.00 1.01 0.00 0.00 58.87 58.56 1c54 n SER 31 Cb 0.52 0.00 -0.01 0.00 -1.01 0.00 0.00 64.21 63.71 1c54 n SER 31 CO 0.00 0.00 0.00 -1.10 -3.01 0.00 0.00 175.04 170.93 1c54 s GLN 32 N -2.00 3.89 0.00 1.43 -0.21 -1.26 -4.90 119.66 116.61 1c54 s GLN 32 Ca 0.36 -2.57 0.00 0.00 0.02 0.00 0.00 55.36 53.16 1c54 s GLN 32 Cb 0.16 -4.71 0.00 0.00 1.00 0.00 0.00 33.01 29.47 1c54 s GLN 32 CO 0.28 -1.48 0.00 -0.40 -2.12 0.00 0.00 175.29 171.57 1c54 n ASP 33 N 4.49 0.00 -0.04 5.90 5.75 -1.24 -3.42 116.55 127.98 1c54 n ASP 33 Ca 0.24 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 55.02 1c54 n ASP 33 Cb 0.44 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.53 1c54 n ASP 33 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1c54 n GLY 34 N -0.09 0.49 3.15 6.12 0.00 -1.26 -5.08 105.19 108.52 1c54 n GLY 34 Ca 0.00 -0.83 -0.20 0.00 0.00 0.00 0.00 46.02 44.99 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 -2.08 1.12 0.44 1.61 -7.23 -1.26 -5.08 120.40 107.92 1c54 s VAL 35 Ca 0.00 -1.08 -0.14 0.00 -1.81 0.00 0.00 61.98 58.96 1c54 s VAL 35 Cb 0.00 -1.03 -0.07 0.00 0.56 0.00 0.00 36.38 35.83 1c54 s VAL 35 CO 0.00 -0.05 0.85 -0.69 -0.31 0.00 0.00 175.10 174.91 1c54 s VAL 36 N -0.95 4.66 -0.39 1.32 1.01 -1.26 -1.87 120.40 122.93 1c54 s VAL 36 Ca 0.01 0.91 0.01 0.00 0.00 0.00 0.00 61.98 62.92 1c54 s VAL 36 Cb -0.08 -3.71 0.12 0.00 0.00 0.00 0.00 36.38 32.71 1c54 s VAL 36 CO 0.02 -0.54 0.17 0.12 0.00 0.00 0.00 175.10 174.87 1c54 s PHE 37 N -2.42 2.07 -0.02 5.22 5.36 0.55 -4.70 117.98 124.05 1c54 s PHE 37 Ca 0.55 -2.26 -0.04 0.00 -0.96 0.00 0.00 56.93 54.22 1c54 s PHE 37 Cb -0.10 -1.94 -0.18 0.00 -0.34 0.00 0.00 43.02 40.46 1c54 s PHE 37 CO 0.29 -0.83 2.55 0.94 -1.46 0.00 0.00 175.22 176.71 1c54 n GLN 38 N 4.05 1.33 -3.73 10.12 0.00 -1.26 -4.44 117.38 123.45 1c54 n GLN 38 Ca 0.04 -0.67 -0.07 0.00 -0.00 0.00 0.00 57.00 56.31 1c54 n GLN 38 Cb 0.38 -1.84 0.00 0.00 0.00 0.00 0.00 30.24 28.78 1c54 n GLN 38 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.06 175.35 1c54 n ASN 39 N 2.69 -0.59 0.26 1.69 5.15 -1.26 -4.73 115.26 118.47 1c54 n ASN 39 Ca 0.29 -0.19 0.16 0.00 -0.60 0.00 0.00 54.58 54.24 1c54 n ASN 39 Cb 0.60 -0.23 0.87 0.00 -0.53 0.00 0.00 39.78 40.49 1c54 n ASN 39 CO 0.00 0.00 0.00 0.03 1.40 0.00 0.00 177.26 178.69 1c54 h ARG 40 N 2.23 0.00 0.00 1.20 -0.00 -2.01 0.19 114.38 116.00 1c54 h ARG 40 Ca -0.10 0.00 0.00 0.00 -0.50 0.00 0.00 59.98 59.38 1c54 h ARG 40 Cb 0.20 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.17 1c54 h ARG 40 CO 0.07 0.00 0.00 0.39 0.00 0.00 0.00 179.97 180.43 1c54 n GLU 41 N -3.84 0.16 -4.29 0.04 1.02 -1.26 -4.91 120.64 107.55 1c54 n GLU 41 Ca -0.01 0.09 -0.36 0.00 -0.02 0.00 0.00 57.16 56.86 1c54 n GLU 41 Cb 0.18 -1.50 -0.05 0.00 -0.02 0.00 0.00 31.44 30.05 1c54 n GLU 41 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 1c54 n SER 42 N -1.40 -1.89 -0.01 1.62 2.88 0.68 -4.81 113.62 110.68 1c54 n SER 42 Ca 0.08 -1.11 0.03 0.00 -1.33 0.00 0.00 58.87 56.54 1c54 n SER 42 Cb 0.23 -2.32 -0.08 0.00 -0.75 0.00 0.00 64.21 61.29 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 -4.33 0.13 -3.87 2.46 0.31 -1.26 -4.94 118.33 106.82 1c54 n VAL 43 Ca -0.02 -0.26 -0.36 0.00 -0.01 0.00 0.00 64.34 63.69 1c54 n VAL 43 Cb 0.54 0.07 -0.06 0.00 -0.91 0.00 0.00 33.84 33.48 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 -3.90 4.38 -1.22 7.52 2.01 -1.26 -3.58 118.68 122.64 1c54 s LEU 44 Ca -0.04 0.44 -0.16 0.00 0.01 0.00 0.00 54.13 54.39 1c54 s LEU 44 Cb 0.06 -2.31 -0.04 0.00 0.01 0.00 0.00 46.19 43.91 1c54 s LEU 44 CO 0.41 0.35 2.20 -0.81 1.01 0.00 0.00 176.35 179.51 1c54 n PRO 45 N 1.56 2.46 0.00 1.29 -0.04 -1.26 -4.89 135.00 134.11 1c54 n PRO 45 Ca -0.16 -2.23 0.00 0.00 -0.04 0.00 0.00 63.50 61.06 1c54 n PRO 45 Cb 0.54 -3.06 0.00 0.00 -0.04 0.00 0.00 33.50 30.94 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 5.16 0.00 0.00 0.52 -1.04 -1.26 -5.02 114.28 112.64 1c54 n THR 46 Ca 0.53 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.54 1c54 n THR 46 Cb 0.36 -1.35 0.00 0.00 -1.82 0.00 0.00 70.33 67.52 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 -0.81 0.00 -4.41 -2.82 7.27 -1.26 -5.15 117.38 110.20 1c54 n GLN 47 Ca 0.00 0.00 -0.25 0.00 0.07 0.00 0.00 57.00 56.82 1c54 n GLN 47 Cb 0.00 0.00 -0.10 0.00 2.41 0.00 0.00 30.24 32.55 1c54 n GLN 47 CO 0.00 0.00 0.00 -1.54 0.07 0.00 0.00 177.06 175.59 1c54 s SER 48 N -1.57 3.84 0.08 1.69 1.04 -1.26 -5.13 113.70 112.39 1c54 s SER 48 Ca 0.00 -0.87 -0.24 0.00 0.48 0.00 0.00 55.95 55.31 1c54 s SER 48 Cb 0.00 -0.45 -0.06 0.00 0.10 0.00 0.00 66.02 65.60 1c54 s SER 48 CO 0.00 0.05 0.74 -0.47 0.98 0.00 0.00 173.24 174.54 1c54 s TYR 49 N -2.25 3.80 0.00 5.02 5.04 -1.26 -3.77 117.35 123.92 1c54 s TYR 49 Ca 0.28 1.49 0.00 0.00 -2.44 0.00 0.00 57.07 56.41 1c54 s TYR 49 Cb -0.06 -2.76 0.00 0.00 0.35 0.00 0.00 41.96 39.49 1c54 s TYR 49 CO 0.15 0.39 0.00 0.41 -1.34 0.00 0.00 175.55 175.16 1c54 n GLY 50 N 2.07 0.62 0.00 8.97 0.00 -1.26 -4.89 105.19 110.70 1c54 n GLY 50 Ca -0.04 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.01 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 -2.62 0.00 -3.85 1.61 9.36 -1.25 -4.76 117.16 115.64 1c54 n TYR 51 Ca 0.00 0.00 -0.12 0.00 3.32 0.00 0.00 57.90 61.10 1c54 n TYR 51 Cb 0.02 0.00 -0.12 0.00 -0.63 0.00 0.00 39.34 38.62 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 -2.00 -0.05 0.05 2.98 1.51 -1.26 -2.39 117.35 116.18 1c54 s TYR 52 Ca 0.12 0.13 -0.04 0.00 -1.01 0.00 0.00 57.07 56.27 1c54 s TYR 52 Cb 0.05 -0.00 -0.02 0.00 -0.11 0.00 0.00 41.96 41.88 1c54 s TYR 52 CO 0.09 -0.16 0.05 -1.01 -1.11 0.00 0.00 175.55 173.41 1c54 s HIS 53 N -0.56 0.32 0.01 2.71 3.76 0.02 -0.33 115.29 121.22 1c54 s HIS 53 Ca -0.06 -0.74 0.05 0.00 -0.15 0.00 0.00 55.06 54.16 1c54 s HIS 53 Cb -0.04 -0.23 -0.03 0.00 1.11 0.00 0.00 32.58 33.39 1c54 s HIS 53 CO 0.01 -0.38 -0.12 -1.21 -0.85 0.00 0.00 174.74 172.19 1c54 s GLU 54 N -3.16 2.37 -0.49 1.40 2.02 -0.78 -1.32 118.70 118.74 1c54 s GLU 54 Ca -0.00 -0.81 0.06 0.00 0.02 0.00 0.00 54.97 54.24 1c54 s GLU 54 Cb 0.02 -2.36 0.24 0.00 0.10 0.00 0.00 34.13 32.13 1c54 s GLU 54 CO -0.07 0.58 0.87 0.66 0.02 0.00 0.00 175.26 177.32 1c54 n TYR 55 N 1.70 -3.27 -1.54 1.61 4.01 -0.12 -3.73 117.16 115.82 1c54 n TYR 55 Ca -0.16 -1.80 -0.60 0.00 -0.16 0.00 0.00 57.90 55.18 1c54 n TYR 55 Cb 0.52 1.50 -0.08 0.00 -0.31 0.00 0.00 39.34 40.97 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 1.70 0.00 -2.10 -0.72 -1.04 -1.22 -3.40 114.28 107.51 1c54 n THR 56 Ca 0.10 0.00 -0.42 0.00 -2.04 0.00 0.00 64.05 61.69 1c54 n THR 56 Cb 0.62 -0.15 -0.03 0.00 -1.82 0.00 0.00 70.33 68.96 1c54 n THR 56 CO 0.00 0.00 0.00 -0.69 -0.64 0.00 0.00 175.07 173.74 1c54 s VAL 57 N 0.88 3.56 0.66 12.58 1.01 -1.26 -4.81 120.40 133.03 1c54 s VAL 57 Ca 0.93 0.54 -0.17 0.00 0.00 0.00 0.00 61.98 63.28 1c54 s VAL 57 Cb -1.31 -3.84 -0.15 0.00 0.00 0.00 0.00 36.38 31.09 1c54 s VAL 57 CO 0.63 -0.59 -0.35 -0.38 0.00 0.00 0.00 175.10 174.40 1c54 n ILE 58 N 7.29 0.00 -3.67 2.22 5.41 -1.26 -4.76 119.36 124.59 1c54 n ILE 58 Ca 0.21 -0.48 -0.14 0.00 1.00 0.00 0.00 62.75 63.34 1c54 n ILE 58 Cb 0.48 0.00 -0.08 0.00 -0.71 0.00 0.00 39.64 39.33 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 -1.94 0.00 0.56 1.39 2.01 -1.26 -4.58 115.64 111.82 1c54 s THR 59 Ca 0.49 -0.00 -0.18 0.00 0.31 0.00 0.00 61.69 62.31 1c54 s THR 59 Cb -0.37 -0.82 -0.05 0.00 0.01 0.00 0.00 72.50 71.27 1c54 s THR 59 CO 0.70 -0.00 1.08 -2.16 -0.69 0.00 0.00 174.62 173.55 1c54 s PRO 60 N 0.31 3.39 -1.20 4.92 0.04 -1.26 -3.44 135.00 137.76 1c54 s PRO 60 Ca -0.00 1.38 0.00 0.00 0.04 0.00 0.00 61.00 62.42 1c54 s PRO 60 Cb -0.04 -2.03 0.00 0.00 0.04 0.00 0.00 34.50 32.47 1c54 s PRO 60 CO 0.01 -0.77 0.00 0.41 0.04 0.00 0.00 177.00 176.68 1c54 n GLY 61 N -0.40 0.07 3.49 0.56 0.00 -1.26 -4.87 105.19 102.78 1c54 n GLY 61 Ca 0.10 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.69 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 -2.47 3.17 0.52 4.61 0.00 -1.22 -4.85 121.76 121.53 1c54 s ALA 62 Ca 0.00 -2.62 0.45 0.00 0.00 0.00 0.00 51.96 49.79 1c54 s ALA 62 Cb 0.00 -4.21 1.66 0.00 0.00 0.00 0.00 23.12 20.58 1c54 s ALA 62 CO 0.00 -3.18 1.58 0.00 0.00 0.00 0.00 175.76 174.16 1c54 h ARG 63 N 9.10 0.01 0.00 0.00 3.08 -1.92 -3.43 114.38 121.22 1c54 h ARG 63 Ca 0.18 -0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.23 1c54 h ARG 63 Cb 1.02 -0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.06 1c54 h ARG 63 CO 1.21 0.00 0.00 0.25 -1.07 0.00 0.00 179.97 180.37 1c54 n THR 64 N -4.18 0.00 0.31 2.04 -2.24 -1.26 -5.02 114.28 103.94 1c54 n THR 64 Ca 0.43 0.00 0.15 0.00 -2.27 0.00 0.00 64.05 62.36 1c54 n THR 64 Cb 1.86 0.00 0.53 0.00 -2.10 0.00 0.00 70.33 70.62 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 -3.20 -0.78 3.08 -1.97 -3.49 114.38 108.03 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 -0.80 0.41 -1.07 0.00 0.00 179.97 178.51 1c54 n GLY 66 N 0.33 -4.28 0.59 0.04 0.00 -1.26 -4.53 105.19 96.08 1c54 n GLY 66 Ca 0.02 -0.80 0.45 0.00 0.00 0.00 0.00 46.02 45.68 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 1.10 0.10 -1.31 2.61 1.35 -1.93 -3.41 112.91 111.42 1c54 h THR 67 Ca 0.00 -0.01 -0.80 0.00 -0.55 0.00 0.00 66.41 65.05 1c54 h THR 67 Cb 0.21 0.07 0.01 0.00 -1.73 0.00 0.00 68.15 66.71 1c54 h THR 67 CO 0.00 0.01 0.81 0.54 -0.25 0.00 0.00 175.52 176.63 1c54 n ARG 68 N -4.28 0.66 -3.70 4.72 3.00 -1.26 -1.12 116.66 114.68 1c54 n ARG 68 Ca 0.39 0.24 -0.11 0.00 -0.01 0.00 0.00 57.85 58.36 1c54 n ARG 68 Cb 1.69 -1.85 -0.12 0.00 0.00 0.00 0.00 32.46 32.19 1c54 n ARG 68 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.63 178.13 1c54 s ARG 69 N 3.33 0.29 -0.04 5.56 6.06 -1.26 -3.99 118.95 128.91 1c54 s ARG 69 Ca 1.01 0.70 -0.02 0.00 -2.50 0.00 0.00 55.73 54.93 1c54 s ARG 69 Cb -1.25 -0.04 -0.04 0.00 0.06 0.00 0.00 34.95 33.68 1c54 s ARG 69 CO 0.73 -0.18 0.08 0.42 -2.50 0.00 0.00 175.30 173.85 1c54 s ILE 70 N 1.52 4.83 -0.29 4.11 1.01 -1.22 -2.00 121.20 129.16 1c54 s ILE 70 Ca -0.08 -0.25 -0.00 0.00 0.00 0.00 0.00 60.65 60.32 1c54 s ILE 70 Cb -0.10 -3.16 0.09 0.00 0.01 0.00 0.00 42.46 39.30 1c54 s ILE 70 CO -0.11 0.45 0.06 -0.63 0.00 0.00 0.00 174.94 174.71 1c54 s ILE 71 N -1.12 1.11 0.44 2.92 -1.09 0.99 -0.95 121.20 123.50 1c54 s ILE 71 Ca 0.20 -1.40 0.02 0.00 -2.23 0.00 0.00 60.65 57.24 1c54 s ILE 71 Cb -0.12 -1.74 -0.00 0.00 -1.58 0.00 0.00 42.46 39.02 1c54 s ILE 71 CO 0.10 -0.53 0.64 0.42 -1.23 0.00 0.00 174.94 174.34 1c54 s THR 72 N 1.52 3.88 0.38 2.92 -4.23 -0.43 0.78 115.64 120.45 1c54 s THR 72 Ca 0.07 -0.62 0.08 0.00 -1.18 0.00 0.00 61.69 60.04 1c54 s THR 72 Cb -0.18 -3.41 -0.07 0.00 1.34 0.00 0.00 72.50 70.18 1c54 s THR 72 CO -0.18 -0.26 -0.01 -0.83 -0.54 0.00 0.00 174.62 172.79 1c54 s GLY 73 N -4.23 2.32 0.59 3.99 0.00 -0.62 -0.80 107.32 108.57 1c54 s GLY 73 Ca 0.49 -2.17 0.39 0.00 0.00 0.00 0.00 44.72 43.43 1c54 s GLY 73 CO 0.36 -2.03 2.20 -2.09 0.00 0.00 0.00 173.10 171.54 1c54 h GLU 74 N 1.83 0.00 -5.26 2.90 4.57 -1.77 -3.39 114.58 113.45 1c54 h GLU 74 Ca -0.43 0.00 -0.61 0.00 -1.18 0.00 0.00 59.36 57.14 1c54 h GLU 74 Cb 1.25 0.00 -0.15 0.00 -0.16 0.00 0.00 28.75 29.68 1c54 h GLU 74 CO 0.74 0.00 -0.55 0.00 -1.18 0.00 0.00 179.01 178.03 1c54 s ALA 75 N -3.97 3.47 0.49 2.92 0.00 -1.26 -5.08 121.76 118.33 1c54 s ALA 75 Ca -0.04 -0.75 -0.24 0.00 0.00 0.00 0.00 51.96 50.94 1c54 s ALA 75 Cb 0.11 -1.99 -0.07 0.00 0.00 0.00 0.00 23.12 21.17 1c54 s ALA 75 CO 0.39 0.15 1.42 0.99 0.00 0.00 0.00 175.76 178.71 1c54 s THR 76 N 0.42 2.00 0.00 0.00 2.01 -1.26 -3.33 115.64 115.48 1c54 s THR 76 Ca 0.04 0.00 0.00 0.00 0.31 0.00 0.00 61.69 62.05 1c54 s THR 76 Cb -0.12 -3.00 0.00 0.00 0.01 0.00 0.00 72.50 69.39 1c54 s THR 76 CO -0.00 0.00 0.00 0.00 -0.69 0.00 0.00 174.62 173.93 1c54 n GLN 77 N -0.55 0.00 -2.75 4.92 6.02 -1.26 -5.00 117.38 118.76 1c54 n GLN 77 Ca 0.07 0.00 -0.16 0.00 -0.01 0.00 0.00 57.00 56.91 1c54 n GLN 77 Cb 0.43 -3.11 0.01 0.00 1.02 0.00 0.00 30.24 28.59 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 -0.84 1.72 -3.58 -1.09 1.02 -1.21 -4.84 120.64 111.81 1c54 n GLU 78 Ca 0.00 -3.64 -0.40 0.00 -0.02 0.00 0.00 57.16 53.09 1c54 n GLU 78 Cb 0.49 -1.60 -0.08 0.00 -0.02 0.00 0.00 31.44 30.23 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 -3.10 5.72 -0.05 1.62 1.47 -1.25 -1.59 116.67 119.50 1c54 s ASP 79 Ca 0.35 -2.45 -0.27 0.00 1.18 0.00 0.00 52.55 51.37 1c54 s ASP 79 Cb 0.41 -1.98 -0.03 0.00 -0.34 0.00 0.00 42.92 40.98 1c54 s ASP 79 CO -0.04 -0.54 0.87 -0.31 0.68 0.00 0.00 175.17 175.83 1c54 s TYR 80 N 0.55 3.60 -0.08 2.11 2.02 0.23 -0.85 117.35 124.93 1c54 s TYR 80 Ca 0.13 1.49 0.02 0.00 -0.37 0.00 0.00 57.07 58.34 1c54 s TYR 80 Cb -0.20 -3.00 -0.02 0.00 -0.40 0.00 0.00 41.96 38.33 1c54 s TYR 80 CO -0.04 -0.01 -0.13 -0.47 -1.57 0.00 0.00 175.55 173.33 1c54 s TYR 81 N 1.12 2.77 -0.04 2.71 6.14 -0.11 -0.01 117.35 129.92 1c54 s TYR 81 Ca 0.45 -0.30 -0.04 0.00 0.64 0.00 0.00 57.07 57.83 1c54 s TYR 81 Cb -0.19 -1.71 -0.01 0.00 0.42 0.00 0.00 41.96 40.46 1c54 s TYR 81 CO 0.22 0.07 -0.07 -2.37 0.64 0.00 0.00 175.55 174.04 1c54 n THR 82 N 2.71 0.40 -0.70 4.34 5.66 -0.85 -0.75 114.28 125.09 1c54 n THR 82 Ca -0.18 0.41 0.00 0.00 -3.05 0.00 0.00 64.05 61.24 1c54 n THR 82 Cb 0.52 -1.74 0.00 0.00 -1.55 0.00 0.00 70.33 67.57 1c54 n THR 82 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1c54 n GLY 83 N 1.59 0.65 0.17 1.09 0.00 -1.26 -4.58 105.19 102.85 1c54 n GLY 83 Ca -0.03 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.03 1c54 n GLY 83 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1c54 n ASP 84 N 0.00 1.35 -2.57 1.61 8.00 -1.26 -4.20 116.55 119.49 1c54 n ASP 84 Ca 0.00 -2.36 -0.03 0.00 0.71 0.00 0.00 54.79 53.12 1c54 n ASP 84 Cb 0.00 -0.24 0.00 0.00 -0.02 0.00 0.00 41.12 40.86 1c54 n ASP 84 CO 0.00 0.00 0.00 1.57 -0.39 0.00 0.00 177.20 178.38 1c54 n HIS 85 N -0.71 -3.24 -2.54 1.24 -0.00 -0.28 -3.94 115.22 105.75 1c54 n HIS 85 Ca 0.07 1.39 -0.11 0.00 0.46 0.00 0.00 57.72 59.53 1c54 n HIS 85 Cb 0.58 -3.66 -0.00 0.00 -0.12 0.00 0.00 29.99 26.78 1c54 n HIS 85 CO 0.00 0.00 0.00 0.66 0.46 0.00 0.00 176.34 177.46 1c54 n TYR 86 N 0.25 -1.55 0.12 1.57 4.02 -1.26 -4.81 117.16 115.50 1c54 n TYR 86 Ca 0.04 0.05 0.11 0.00 -0.01 0.00 0.00 57.90 58.08 1c54 n TYR 86 Cb 0.15 -2.48 -0.16 0.00 -0.02 0.00 0.00 39.34 36.83 1c54 n TYR 86 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 1c54 n ALA 87 N -2.40 3.04 -3.77 -0.72 0.00 -1.25 -5.02 120.51 110.39 1c54 n ALA 87 Ca -0.11 -0.52 -0.08 0.00 0.00 0.00 0.00 53.44 52.73 1c54 n ALA 87 Cb 0.59 -0.76 -0.02 0.00 0.00 0.00 0.00 19.45 19.25 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 -3.45 0.00 -0.27 0.00 -4.23 -1.26 -5.04 115.64 101.38 1c54 s THR 88 Ca -0.06 -1.05 -0.06 0.00 -1.18 0.00 0.00 61.69 59.33 1c54 s THR 88 Cb 0.14 -2.13 0.13 0.00 1.34 0.00 0.00 72.50 71.99 1c54 s THR 88 CO 0.90 0.00 0.55 -0.36 -0.54 0.00 0.00 174.62 175.17 1c54 s PHE 89 N -3.74 -1.22 -0.19 3.99 0.08 -1.21 -3.65 117.98 112.03 1c54 s PHE 89 Ca 0.13 1.83 -0.04 0.00 0.12 0.00 0.00 56.93 58.98 1c54 s PHE 89 Cb -0.05 0.54 0.06 0.00 -0.57 0.00 0.00 43.02 43.00 1c54 s PHE 89 CO 0.08 -0.68 0.06 -1.12 -0.10 0.00 0.00 175.22 173.46 1c54 s SER 90 N 2.78 2.71 0.94 1.36 0.01 0.07 -2.92 113.70 118.64 1c54 s SER 90 Ca 0.03 -0.75 -0.17 0.00 1.31 0.00 0.00 55.95 56.38 1c54 s SER 90 Cb -0.13 -0.46 -0.13 0.00 0.21 0.00 0.00 66.02 65.51 1c54 s SER 90 CO -0.18 -0.32 -0.56 0.18 0.41 0.00 0.00 173.24 172.77 1c54 n LEU 91 N 5.14 -4.95 -4.31 2.44 4.77 -0.56 -0.93 117.00 118.60 1c54 n LEU 91 Ca -0.08 0.26 -0.34 0.00 -0.03 0.00 0.00 56.01 55.81 1c54 n LEU 91 Cb 0.48 -0.83 -0.14 0.00 -2.33 0.00 0.00 43.42 40.59 1c54 n LEU 91 CO 0.12 -5.57 -0.41 -0.63 -1.33 0.00 0.00 177.39 169.57 1c54 s ILE 92 N -2.04 3.22 -0.63 -0.08 1.09 -0.03 0.69 121.20 123.42 1c54 s ILE 92 Ca 0.44 -0.56 -0.15 0.00 -1.10 0.00 0.00 60.65 59.29 1c54 s ILE 92 Cb -0.22 -2.44 0.16 0.00 -1.06 0.00 0.00 42.46 38.90 1c54 s ILE 92 CO 0.79 0.45 0.58 -0.62 -0.10 0.00 0.00 174.94 176.04 1c54 s ASP 93 N 1.25 6.35 0.26 3.58 -1.08 -0.51 -4.79 116.67 121.74 1c54 s ASP 93 Ca 0.03 -2.09 -0.05 0.00 -0.52 0.00 0.00 52.55 49.92 1c54 s ASP 93 Cb -0.14 -2.20 0.31 0.00 -1.46 0.00 0.00 42.92 39.43 1c54 s ASP 93 CO -0.03 -0.76 1.91 1.56 0.52 0.00 0.00 175.17 178.37 1c54 h GLN 94 N 8.51 1.19 -0.80 4.34 7.50 -1.95 -1.27 115.11 132.63 1c54 h GLN 94 Ca -0.17 -0.11 0.21 0.00 0.50 0.00 0.00 58.65 59.08 1c54 h GLN 94 Cb 1.08 -0.25 -0.04 0.00 0.05 0.00 0.00 27.48 28.32 1c54 h GLN 94 CO 0.94 0.84 0.55 0.00 -1.50 0.00 0.00 178.83 179.66 1c54 h THR 95 N 1.21 0.66 -0.03 -0.54 1.03 -1.98 -3.42 112.91 109.84 1c54 h THR 95 Ca 0.32 -0.06 0.00 0.00 -0.01 0.00 0.00 66.41 66.66 1c54 h THR 95 Cb -0.05 0.47 0.00 0.00 -1.07 0.00 0.00 68.15 67.50 1c54 h THR 95 CO -0.06 0.03 0.00 0.00 -0.01 0.00 0.00 175.52 175.48