#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qai s ILE 3 N 0.00 3.41 -0.04 -0.18 1.01 -1.26 -1.03 121.20 123.10 2qai s ILE 3 Ca 0.00 -0.48 0.05 0.00 0.00 0.00 0.00 60.65 60.21 2qai s ILE 3 Cb 0.00 -2.55 -0.02 0.00 0.01 0.00 0.00 42.46 39.90 2qai s ILE 3 CO 0.00 0.42 -0.17 -0.69 0.00 0.00 0.00 174.94 174.50 2qai s VAL 4 N 1.43 2.80 0.30 2.92 1.01 0.13 -1.04 120.40 127.94 2qai s VAL 4 Ca 0.05 -0.82 0.01 0.00 0.00 0.00 0.00 61.98 61.22 2qai s VAL 4 Cb -0.14 -2.07 0.01 0.00 0.00 0.00 0.00 36.38 34.17 2qai s VAL 4 CO -0.03 0.59 0.07 0.55 0.00 0.00 0.00 175.10 176.28 2qai n VAL 5 N 2.38 0.00 0.00 2.92 3.14 0.29 0.70 118.33 127.76 2qai n VAL 5 Ca -0.17 -1.35 0.00 0.00 -2.96 0.00 0.00 64.34 59.86 2qai n VAL 5 Cb 0.52 0.13 0.00 0.00 -1.06 0.00 0.00 33.84 33.43 2qai n VAL 5 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 2qai n GLY 7 N 1.41 0.40 3.77 7.55 0.00 -0.91 -1.17 105.19 116.23 2qai n GLY 7 Ca -0.09 -2.24 -0.29 0.00 0.00 0.00 0.00 46.02 43.39 2qai n GLY 7 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 2qai s ASP 8 N -4.00 3.53 0.20 1.61 -4.77 -1.24 -0.61 116.67 111.39 2qai s ASP 8 Ca 0.00 1.10 -0.10 0.00 -3.30 0.00 0.00 52.55 50.25 2qai s ASP 8 Cb 0.00 -1.73 0.25 0.00 -1.09 0.00 0.00 42.92 40.35 2qai s ASP 8 CO 0.00 -2.55 1.76 0.28 0.70 0.00 0.00 175.17 175.35 2qai h SER 9 N -1.50 0.28 0.72 2.11 0.02 -1.95 -1.84 113.55 111.40 2qai h SER 9 Ca -0.51 0.07 -0.04 0.00 -0.84 0.00 0.00 61.79 60.47 2qai h SER 9 Cb 1.32 0.03 0.01 0.00 0.14 0.00 0.00 62.40 63.89 2qai h SER 9 CO 0.60 0.17 -0.35 0.44 -1.14 0.00 0.00 176.83 176.56 2qai h ASP 10 N 0.45 -0.82 -0.91 3.07 3.32 -1.97 -1.95 116.42 117.60 2qai h ASP 10 Ca 0.29 0.03 0.14 0.00 0.02 0.00 0.00 57.03 57.51 2qai h ASP 10 Cb 0.32 0.21 -0.09 0.00 0.22 0.00 0.00 39.33 39.99 2qai h ASP 10 CO -0.27 -0.59 0.52 0.74 -1.72 0.00 0.00 179.24 177.92 2qai h THR 11 N -0.98 0.79 -0.67 0.35 2.02 -1.83 -1.91 112.91 110.68 2qai h THR 11 Ca -0.10 -0.26 -0.06 0.00 0.77 0.00 0.00 66.41 66.76 2qai h THR 11 Cb 0.75 -0.03 -0.03 0.00 -1.74 0.00 0.00 68.15 67.10 2qai h THR 11 CO 0.16 0.14 0.19 0.58 0.37 0.00 0.00 175.52 176.96 2qai h VAL 12 N 0.75 1.25 0.18 3.16 2.07 -1.15 -2.28 116.25 120.24 2qai h VAL 12 Ca 0.49 -0.90 0.01 0.00 0.82 0.00 0.00 66.70 67.12 2qai h VAL 12 Cb 0.64 0.57 -0.04 0.00 -1.52 0.00 0.00 31.29 30.94 2qai h VAL 12 CO -0.33 0.34 -0.36 0.58 0.02 0.00 0.00 177.57 177.82 2qai h VAL 13 N 0.98 0.25 -0.21 2.57 2.07 -0.55 -0.61 116.25 120.75 2qai h VAL 13 Ca 0.21 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.78 2qai h VAL 13 Cb 0.32 0.25 -0.05 0.00 -1.52 0.00 0.00 31.29 30.30 2qai h VAL 13 CO -0.00 0.00 -0.09 1.23 0.02 0.00 0.00 177.57 178.73 2qai h GLY 14 N -0.63 0.10 2.00 2.17 0.00 -1.43 -1.54 103.07 103.74 2qai h GLY 14 Ca 0.01 0.11 -0.04 0.00 0.00 0.00 0.00 47.33 47.42 2qai h GLY 14 CO -0.17 -0.11 -0.18 0.74 0.00 0.00 0.00 176.54 176.81 2qai h PHE 15 N -0.06 0.00 -0.15 5.60 0.04 -1.24 0.31 116.94 121.44 2qai h PHE 15 Ca 0.11 0.00 -0.18 0.00 2.80 0.00 0.00 57.97 60.70 2qai h PHE 15 Cb 0.22 0.00 0.01 0.00 2.20 0.00 0.00 35.95 38.38 2qai h PHE 15 CO -0.26 0.18 -0.60 0.00 -0.60 0.00 0.00 178.31 177.04 2qai h ARG 16 N 0.00 0.67 0.00 1.51 3.08 -0.64 -2.49 114.38 116.51 2qai h ARG 16 Ca -0.00 -0.52 -0.03 0.00 0.07 0.00 0.00 59.98 59.49 2qai h ARG 16 Cb 0.34 0.10 -0.00 0.00 0.08 0.00 0.00 29.97 30.49 2qai h ARG 16 CO 0.02 1.14 -0.15 -0.07 -1.07 0.00 0.00 179.97 179.84 2qai h LEU 17 N 0.34 0.00 0.00 3.04 3.38 -0.76 -2.92 115.31 118.39 2qai h LEU 17 Ca -0.03 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.94 2qai h LEU 17 Cb 1.24 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.99 2qai h LEU 17 CO 0.13 0.15 -0.40 0.00 0.09 0.00 0.00 178.44 178.41 2qai n ALA 18 N -2.24 2.94 0.00 1.53 0.00 0.05 -4.98 120.51 117.82 2qai n ALA 18 Ca -0.01 -0.23 0.00 0.00 0.00 0.00 0.00 53.44 53.20 2qai n ALA 18 Cb 0.32 -1.24 0.00 0.00 0.00 0.00 0.00 19.45 18.52 2qai n ALA 18 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2qai n GLY 19 N 1.41 0.69 3.72 0.00 0.00 -0.97 -5.06 105.19 104.99 2qai n GLY 19 Ca 0.05 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.74 2qai n GLY 19 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2qai s VAL 20 N -1.66 2.44 0.06 1.61 -7.23 -0.99 -4.95 120.40 109.69 2qai s VAL 20 Ca 0.00 0.20 0.03 0.00 -1.81 0.00 0.00 61.98 60.40 2qai s VAL 20 Cb 0.00 -2.68 -0.24 0.00 0.56 0.00 0.00 36.38 34.02 2qai s VAL 20 CO 0.00 -0.13 1.08 0.45 -0.31 0.00 0.00 175.10 176.19 2qai h HIS 21 N -0.54 0.21 -3.38 2.82 3.86 -1.45 -3.47 115.15 113.21 2qai h HIS 21 Ca -0.47 -0.16 -0.16 0.00 -1.16 0.00 0.00 60.37 58.43 2qai h HIS 21 Cb 1.28 -0.01 -0.23 0.00 1.06 0.00 0.00 27.41 29.51 2qai h HIS 21 CO 0.49 1.15 -0.48 -1.21 0.86 0.00 0.00 177.93 178.74 2qai s GLU 22 N -2.66 0.38 0.01 2.45 2.02 -1.02 -5.00 118.70 114.87 2qai s GLU 22 Ca -0.03 -0.09 0.01 0.00 0.02 0.00 0.00 54.97 54.88 2qai s GLU 22 Cb 0.08 0.16 -0.01 0.00 0.10 0.00 0.00 34.13 34.47 2qai s GLU 22 CO 0.84 -0.08 -0.04 0.00 0.02 0.00 0.00 175.26 176.01 2qai s ALA 23 N -0.71 0.27 -0.07 5.21 0.00 -1.26 -0.55 121.76 124.65 2qai s ALA 23 Ca -0.08 -0.28 0.00 0.00 0.00 0.00 0.00 51.96 51.61 2qai s ALA 23 Cb -0.05 -0.02 0.02 0.00 0.00 0.00 0.00 23.12 23.08 2qai s ALA 23 CO 0.01 0.02 -0.05 0.71 0.00 0.00 0.00 175.76 176.45 2qai s TYR 24 N -0.44 0.97 -0.07 0.00 2.02 -0.32 -4.97 117.35 114.54 2qai s TYR 24 Ca -0.03 -0.34 -0.05 0.00 -0.37 0.00 0.00 57.07 56.28 2qai s TYR 24 Cb -0.04 -0.86 -0.04 0.00 -0.40 0.00 0.00 41.96 40.63 2qai s TYR 24 CO -0.00 -0.29 0.16 -1.21 -1.57 0.00 0.00 175.55 172.64 2qai s GLU 25 N 1.25 3.44 0.03 -0.62 2.02 -1.26 -2.14 118.70 121.42 2qai s GLU 25 Ca -0.05 -0.21 -0.11 0.00 0.02 0.00 0.00 54.97 54.62 2qai s GLU 25 Cb -0.14 -3.15 0.01 0.00 0.10 0.00 0.00 34.13 30.95 2qai s GLU 25 CO -0.02 0.74 0.23 0.71 0.02 0.00 0.00 175.26 176.94 2qai s TYR 26 N -1.15 -0.03 0.10 1.61 2.02 0.22 -4.94 117.35 115.18 2qai s TYR 26 Ca 0.20 -0.11 0.01 0.00 -0.37 0.00 0.00 57.07 56.80 2qai s TYR 26 Cb -0.12 0.02 0.01 0.00 -0.40 0.00 0.00 41.96 41.46 2qai s TYR 26 CO 0.10 -0.42 0.06 -0.40 -1.57 0.00 0.00 175.55 173.31 2qai n ASP 27 N 0.85 1.60 -1.03 2.29 5.68 -1.26 -3.73 116.55 120.94 2qai n ASP 27 Ca -0.20 -1.38 0.09 0.00 -0.50 0.00 0.00 54.79 52.80 2qai n ASP 27 Cb 0.58 0.01 0.25 0.00 -1.14 0.00 0.00 41.12 40.83 2qai n ASP 27 CO 0.00 0.00 0.00 -0.62 -1.33 0.00 0.00 177.20 175.25 2qai n GLU 28 N -0.61 2.30 -1.37 0.11 1.02 -1.26 -4.25 120.64 116.58 2qai n GLU 28 Ca -0.01 -2.02 -0.33 0.00 -0.02 0.00 0.00 57.16 54.77 2qai n GLU 28 Cb 0.12 -1.44 0.10 0.00 -0.02 0.00 0.00 31.44 30.20 2qai n GLU 28 CO 0.00 0.00 0.00 -1.54 1.18 0.00 0.00 177.13 176.77 2qai s SER 29 N -1.04 4.18 0.26 1.62 1.04 -1.26 -4.81 113.70 113.68 2qai s SER 29 Ca 0.38 2.24 -0.04 0.00 0.48 0.00 0.00 55.95 59.00 2qai s SER 29 Cb 0.20 -2.58 0.34 0.00 0.10 0.00 0.00 66.02 64.09 2qai s SER 29 CO 0.26 -2.27 1.89 -0.07 0.98 0.00 0.00 173.24 174.04 2qai h LEU 30 N -0.53 1.04 -0.20 2.42 3.38 -1.99 -1.95 115.31 117.48 2qai h LEU 30 Ca -0.47 -0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.48 2qai h LEU 30 Cb 1.28 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 41.79 2qai h LEU 30 CO 0.49 0.70 0.05 -0.33 0.09 0.00 0.00 178.44 179.44 2qai h GLU 31 N 1.20 0.32 -0.66 1.13 5.08 -1.97 -1.30 114.58 118.39 2qai h GLU 31 Ca 0.40 -0.08 0.00 0.00 -1.00 0.00 0.00 59.36 58.69 2qai h GLU 31 Cb 0.06 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.23 2qai h GLU 31 CO -0.14 0.44 0.42 1.03 -1.00 0.00 0.00 179.01 179.76 2qai h SER 32 N 0.15 0.77 -0.60 1.42 0.87 -1.81 -0.83 113.55 113.52 2qai h SER 32 Ca 0.06 -0.04 -0.05 0.00 -1.23 0.00 0.00 61.79 60.53 2qai h SER 32 Cb 0.26 -0.19 -0.03 0.00 -0.44 0.00 0.00 62.40 62.00 2qai h SER 32 CO -0.00 0.58 0.19 0.58 -0.53 0.00 0.00 176.83 177.65 2qai h VAL 33 N 0.89 1.24 -0.69 2.23 2.07 -1.22 -0.71 116.25 120.06 2qai h VAL 33 Ca 0.24 -0.84 -0.07 0.00 0.82 0.00 0.00 66.70 66.85 2qai h VAL 33 Cb -0.07 0.55 -0.03 0.00 -1.52 0.00 0.00 31.29 30.23 2qai h VAL 33 CO -0.05 0.32 0.15 -0.08 0.02 0.00 0.00 177.57 177.93 2qai h GLU 34 N 0.94 1.11 -0.46 1.57 4.57 -0.77 -0.05 114.58 121.48 2qai h GLU 34 Ca 0.21 -0.27 -0.07 0.00 -1.18 0.00 0.00 59.36 58.05 2qai h GLU 34 Cb 0.28 -0.14 -0.02 0.00 -0.16 0.00 0.00 28.75 28.71 2qai h GLU 34 CO -0.01 0.99 0.02 0.00 -1.18 0.00 0.00 179.01 178.83 2qai h ARG 35 N 1.05 0.79 -0.70 1.92 3.08 -0.52 -1.62 114.38 118.39 2qai h ARG 35 Ca 0.21 -0.24 -0.05 0.00 0.07 0.00 0.00 59.98 59.97 2qai h ARG 35 Cb 0.39 -0.08 -0.03 0.00 0.08 0.00 0.00 29.97 30.33 2qai h ARG 35 CO 0.01 0.84 0.24 0.00 -1.07 0.00 0.00 179.97 179.98 2qai h ALA 36 N 0.92 1.11 -0.40 0.04 0.00 -0.91 0.25 119.26 120.27 2qai h ALA 36 Ca 0.13 -0.20 0.02 0.00 0.00 0.00 0.00 54.91 54.86 2qai h ALA 36 Cb 0.46 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 17.95 2qai h ALA 36 CO 0.02 0.62 0.23 -0.09 0.00 0.00 0.00 179.25 180.03 2qai h ARG 37 N 1.02 0.46 -0.15 0.00 2.43 -0.71 0.29 114.38 117.71 2qai h ARG 37 Ca 0.23 -0.03 -0.15 0.00 -0.81 0.00 0.00 59.98 59.22 2qai h ARG 37 Cb 0.26 -0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 29.70 2qai h ARG 37 CO -0.01 0.30 -0.56 -0.91 -1.51 0.00 0.00 179.97 177.28 2qai h ASN 38 N 0.47 0.52 -0.24 -3.80 2.35 -0.83 -2.65 115.58 111.40 2qai h ASN 38 Ca 0.16 -0.28 -0.00 0.00 -0.55 0.00 0.00 56.30 55.63 2qai h ASN 38 Cb 0.01 -0.15 -0.01 0.00 0.05 0.00 0.00 38.32 38.22 2qai h ASN 38 CO -0.08 0.97 0.13 0.50 -1.65 0.00 0.00 177.43 177.30 2qai h LYS 39 N 0.36 0.34 -0.81 0.81 1.63 0.12 -1.54 116.57 117.48 2qai h LYS 39 Ca 0.00 -0.04 0.05 0.00 -0.85 0.00 0.00 60.65 59.82 2qai h LYS 39 Cb 1.08 -0.07 -0.06 0.00 -0.60 0.00 0.00 32.23 32.59 2qai h LYS 39 CO 0.10 0.31 0.49 1.25 -3.45 0.00 0.00 179.45 178.15 2qai h LEU 40 N 0.28 0.78 -1.31 5.20 5.85 -0.37 0.75 115.31 126.49 2qai h LEU 40 Ca 0.08 0.01 -0.03 0.00 0.84 0.00 0.00 57.88 58.79 2qai h LEU 40 Cb 0.07 -0.15 -0.02 0.00 0.37 0.00 0.00 40.66 40.93 2qai h LEU 40 CO -0.01 0.51 0.13 0.03 -0.34 0.00 0.00 178.44 178.76 2qai h ARG 41 N 0.92 0.61 -0.13 1.25 -0.00 -1.16 -2.13 114.38 113.73 2qai h ARG 41 Ca 0.35 -0.09 -0.05 0.00 -0.50 0.00 0.00 59.98 59.69 2qai h ARG 41 Cb 0.14 -0.11 -0.00 0.00 0.00 0.00 0.00 29.97 30.00 2qai h ARG 41 CO -0.16 0.53 -0.10 1.49 0.00 0.00 0.00 179.97 181.73 2qai h GLU 42 N 0.60 0.29 -0.23 0.04 4.81 0.01 -3.11 114.58 116.99 2qai h GLU 42 Ca 0.14 -0.15 -0.02 0.00 -0.13 0.00 0.00 59.36 59.21 2qai h GLU 42 Cb 0.18 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.55 2qai h GLU 42 CO -0.01 0.67 0.07 -0.07 -0.73 0.00 0.00 179.01 178.94 2qai h LEU 43 N -0.08 0.29 -1.57 1.64 3.38 -0.70 -1.44 115.31 116.83 2qai h LEU 43 Ca 0.02 -0.03 -0.04 0.00 0.09 0.00 0.00 57.88 57.92 2qai h LEU 43 Cb 0.60 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 41.27 2qai h LEU 43 CO 0.03 0.29 -0.20 -0.07 0.09 0.00 0.00 178.44 178.57 2qai h LEU 44 N 0.33 0.00 -0.50 1.67 3.38 -1.32 -2.79 115.31 116.07 2qai h LEU 44 Ca 0.08 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.05 2qai h LEU 44 Cb 0.11 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.86 2qai h LEU 44 CO -0.01 0.20 -0.29 -0.62 0.09 0.00 0.00 178.44 177.81 2qai n GLU 45 N -3.69 0.81 -3.06 1.13 1.02 -0.56 -4.85 120.64 111.45 2qai n GLU 45 Ca -0.01 -0.50 -0.40 0.00 -0.02 0.00 0.00 57.16 56.23 2qai n GLU 45 Cb 0.32 -1.49 -0.05 0.00 -0.02 0.00 0.00 31.44 30.20 2qai n GLU 45 CO 0.00 0.00 0.00 1.03 1.18 0.00 0.00 177.13 179.34 2qai s ARG 46 N -2.53 4.43 0.00 3.49 0.52 -1.05 -4.94 118.95 118.86 2qai s ARG 46 Ca 0.23 0.92 0.30 0.00 -0.52 0.00 0.00 55.73 56.66 2qai s ARG 46 Cb 0.19 -3.38 1.45 0.00 0.52 0.00 0.00 34.95 33.73 2qai s ARG 46 CO 0.54 0.24 1.99 -0.25 0.02 0.00 0.00 175.30 177.84 2qai n ASP 47 N 3.09 0.29 -0.87 0.23 8.00 -1.26 -3.52 116.55 122.50 2qai n ASP 47 Ca -0.03 -0.59 0.07 0.00 0.71 0.00 0.00 54.79 54.95 2qai n ASP 47 Cb 0.51 -0.11 0.21 0.00 -0.02 0.00 0.00 41.12 41.71 2qai n ASP 47 CO 0.00 0.00 0.00 -0.90 -0.39 0.00 0.00 177.20 175.91 2qai n ASP 48 N -1.00 3.39 -4.30 -2.24 5.75 -1.26 -4.92 116.55 111.98 2qai n ASP 48 Ca 0.17 -2.17 -0.35 0.00 -0.01 0.00 0.00 54.79 52.42 2qai n ASP 48 Cb 0.23 -0.35 -0.14 0.00 -1.03 0.00 0.00 41.12 39.84 2qai n ASP 48 CO 0.00 0.00 0.00 -0.69 -0.11 0.00 0.00 177.20 176.40 2qai s VAL 49 N -1.32 3.39 -0.16 2.12 1.01 -1.23 -0.20 120.40 124.02 2qai s VAL 49 Ca 0.32 -0.59 0.12 0.00 0.00 0.00 0.00 61.98 61.83 2qai s VAL 49 Cb 0.19 -2.60 -0.18 0.00 0.00 0.00 0.00 36.38 33.79 2qai s VAL 49 CO 0.18 0.34 0.03 0.61 0.00 0.00 0.00 175.10 176.27 2qai n GLY 50 N 4.79 -0.71 2.82 4.51 0.00 -0.20 -4.57 105.19 111.83 2qai n GLY 50 Ca -0.17 -0.24 -0.20 0.00 0.00 0.00 0.00 46.02 45.41 2qai n GLY 50 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2qai s ILE 51 N -2.37 0.32 -0.22 -0.61 1.01 -0.91 -0.69 121.20 117.72 2qai s ILE 51 Ca -0.09 0.05 -0.03 0.00 0.00 0.00 0.00 60.65 60.58 2qai s ILE 51 Cb 0.05 -0.42 0.00 0.00 0.01 0.00 0.00 42.46 42.10 2qai s ILE 51 CO 0.61 0.20 -0.06 -0.63 0.00 0.00 0.00 174.94 175.06 2qai s ILE 52 N 1.31 3.10 -0.28 2.92 1.01 0.25 0.18 121.20 129.70 2qai s ILE 52 Ca -0.05 -0.67 -0.10 0.00 0.00 0.00 0.00 60.65 59.82 2qai s ILE 52 Cb -0.13 -2.44 -0.04 0.00 0.01 0.00 0.00 42.46 39.86 2qai s ILE 52 CO -0.02 0.38 0.15 -0.76 0.00 0.00 0.00 174.94 174.69 2qai s LEU 53 N 1.42 3.88 -0.02 2.97 1.43 0.22 -0.95 118.68 127.63 2qai s LEU 53 Ca 0.04 -0.16 0.03 0.00 -1.03 0.00 0.00 54.13 53.02 2qai s LEU 53 Cb -0.15 -2.05 -0.00 0.00 0.03 0.00 0.00 46.19 44.02 2qai s LEU 53 CO -0.05 -0.07 -0.11 -0.51 0.23 0.00 0.00 176.35 175.84 2qai s ILE 54 N 1.70 0.91 0.44 -0.59 2.07 -0.14 -4.11 121.20 121.48 2qai s ILE 54 Ca 0.06 -0.47 -0.25 0.00 -1.41 0.00 0.00 60.65 58.58 2qai s ILE 54 Cb -0.16 -0.78 -0.08 0.00 0.13 0.00 0.00 42.46 41.57 2qai s ILE 54 CO 0.08 0.27 1.37 0.42 -1.91 0.00 0.00 174.94 175.16 2qai s THR 55 N -0.10 2.32 0.22 4.00 -4.23 -1.26 -0.46 115.64 116.12 2qai s THR 55 Ca 0.01 0.28 -0.08 0.00 -1.18 0.00 0.00 61.69 60.72 2qai s THR 55 Cb -0.06 -3.16 0.17 0.00 1.34 0.00 0.00 72.50 70.78 2qai s THR 55 CO 0.00 0.04 1.74 -0.08 -0.54 0.00 0.00 174.62 175.77 2qai h GLU 56 N 2.38 0.40 0.21 3.99 4.81 -1.65 -0.79 114.58 123.93 2qai h GLU 56 Ca -0.50 -0.02 -0.01 0.00 -0.13 0.00 0.00 59.36 58.69 2qai h GLU 56 Cb 1.26 -0.09 0.00 0.00 0.63 0.00 0.00 28.75 30.55 2qai h GLU 56 CO 0.61 0.26 -0.10 0.00 -0.73 0.00 0.00 179.01 179.06 2qai h ARG 57 N 0.41 -0.27 -0.71 1.92 3.08 -1.91 -1.49 114.38 115.42 2qai h ARG 57 Ca 0.34 0.02 0.02 0.00 0.07 0.00 0.00 59.98 60.43 2qai h ARG 57 Cb 0.45 0.06 -0.04 0.00 0.08 0.00 0.00 29.97 30.52 2qai h ARG 57 CO -0.34 -0.18 0.45 1.25 -1.07 0.00 0.00 179.97 180.08 2qai h LEU 58 N -0.28 0.75 -1.04 3.04 5.85 -1.84 0.12 115.31 121.90 2qai h LEU 58 Ca -0.03 -0.01 0.04 0.00 0.84 0.00 0.00 57.88 58.72 2qai h LEU 58 Cb 0.22 -0.17 -0.06 0.00 0.37 0.00 0.00 40.66 41.02 2qai h LEU 58 CO 0.05 0.53 0.64 0.00 -0.34 0.00 0.00 178.44 179.32 2qai h ALA 59 N 1.29 1.37 -0.04 1.25 0.00 -0.96 0.13 119.26 122.30 2qai h ALA 59 Ca 0.28 -0.04 -0.17 0.00 0.00 0.00 0.00 54.91 54.98 2qai h ALA 59 Cb -0.01 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 17.42 2qai h ALA 59 CO -0.10 0.53 -0.72 1.96 0.00 0.00 0.00 179.25 180.93 2qai h GLN 60 N 1.23 0.23 -0.47 0.00 4.20 -0.32 -1.68 115.11 118.31 2qai h GLN 60 Ca 0.39 -0.19 -0.10 0.00 0.06 0.00 0.00 58.65 58.81 2qai h GLN 60 Cb 0.02 0.04 -0.02 0.00 0.30 0.00 0.00 27.48 27.82 2qai h GLN 60 CO -0.12 0.85 -0.08 0.00 -0.67 0.00 0.00 178.83 178.81 2qai h ARG 61 N 0.16 0.88 -0.46 1.46 2.47 0.19 -2.92 114.38 116.15 2qai h ARG 61 Ca -0.02 -0.32 -0.03 0.00 -1.26 0.00 0.00 59.98 58.34 2qai h ARG 61 Cb 1.27 -0.06 -0.02 0.00 -1.65 0.00 0.00 29.97 29.51 2qai h ARG 61 CO 0.11 0.96 0.16 0.82 0.56 0.00 0.00 179.97 182.59 2qai h ILE 62 N 0.73 1.22 0.00 2.04 2.04 -0.72 -3.49 117.51 119.32 2qai h ILE 62 Ca 0.12 -0.69 0.00 0.00 1.00 0.00 0.00 64.86 65.29 2qai h ILE 62 Cb 0.62 0.80 0.00 0.00 -0.74 0.00 0.00 36.82 37.50 2qai h ILE 62 CO 0.04 0.25 0.00 0.61 0.00 0.00 0.00 178.15 179.05 2qai n GLY 63 N -0.73 0.33 3.55 5.37 0.00 -0.64 -4.95 105.19 108.12 2qai n GLY 63 Ca 0.01 -2.04 -0.39 0.00 0.00 0.00 0.00 46.02 43.61 2qai n GLY 63 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2qai s SER 64 N -4.00 5.41 0.67 1.61 0.01 -1.26 -4.58 113.70 111.56 2qai s SER 64 Ca 0.00 0.22 -0.17 0.00 1.31 0.00 0.00 55.95 57.30 2qai s SER 64 Cb 0.00 -2.53 -0.00 0.00 0.21 0.00 0.00 66.02 63.69 2qai s SER 64 CO 0.00 -2.30 1.18 0.18 0.41 0.00 0.00 173.24 172.71 2qai n LEU 65 N 12.24 5.10 -4.68 2.44 4.32 -1.26 -4.94 117.00 130.21 2qai n LEU 65 Ca 0.18 0.77 -0.36 0.00 -0.02 0.00 0.00 56.01 56.58 2qai n LEU 65 Cb 0.52 -1.50 0.08 0.00 -1.62 0.00 0.00 43.42 40.90 2qai n LEU 65 CO 0.71 -1.39 0.75 -0.81 -1.22 0.00 0.00 177.39 175.43 2qai n PRO 66 N -1.92 0.78 -3.40 3.23 -0.04 -1.26 -4.95 135.00 127.44 2qai n PRO 66 Ca 0.15 0.32 -0.44 0.00 -0.04 0.00 0.00 63.50 63.49 2qai n PRO 66 Cb 0.48 -2.40 -0.02 0.00 -0.04 0.00 0.00 33.50 31.52 2qai n PRO 66 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 2qai s GLU 67 N -3.42 3.74 0.07 0.54 8.01 -1.26 -5.01 118.70 121.37 2qai s GLU 67 Ca 0.78 -2.90 0.07 0.00 0.01 0.00 0.00 54.97 52.93 2qai s GLU 67 Cb -0.36 -4.37 -0.03 0.00 -4.31 0.00 0.00 34.13 25.06 2qai s GLU 67 CO 0.45 -1.26 -0.18 0.14 0.01 0.00 0.00 175.26 174.42 2qai s VAL 68 N -0.66 1.47 -0.59 2.63 -7.23 -1.26 -5.03 120.40 109.73 2qai s VAL 68 Ca 0.25 -1.31 0.24 0.00 -1.81 0.00 0.00 61.98 59.35 2qai s VAL 68 Cb -0.10 -1.33 0.04 0.00 0.56 0.00 0.00 36.38 35.54 2qai s VAL 68 CO -0.09 -0.01 1.28 0.07 -0.31 0.00 0.00 175.10 176.04 2qai h LYS 69 N 4.48 0.00 -2.35 4.82 -0.00 -2.03 -3.46 116.57 118.04 2qai h LYS 69 Ca -0.43 0.00 -0.06 0.00 -0.00 0.00 0.00 60.65 60.16 2qai h LYS 69 Cb 1.18 0.00 -0.23 0.00 -0.00 0.00 0.00 32.23 33.18 2qai h LYS 69 CO 0.42 0.00 -0.10 0.12 -0.00 0.00 0.00 179.45 179.88 2qai s PHE 70 N -3.19 -0.74 0.98 0.07 2.19 -1.26 -4.25 117.98 111.79 2qai s PHE 70 Ca 0.05 1.62 -0.11 0.00 0.33 0.00 0.00 56.93 58.82 2qai s PHE 70 Cb 0.13 0.34 0.18 0.00 -1.31 0.00 0.00 43.02 42.36 2qai s PHE 70 CO 0.73 -0.37 1.10 -1.25 1.83 0.00 0.00 175.22 177.26 2qai s PRO 71 N 0.97 0.51 0.07 10.12 0.04 -1.26 -5.10 135.00 140.34 2qai s PRO 71 Ca -0.05 1.21 -0.30 0.00 0.04 0.00 0.00 61.00 61.89 2qai s PRO 71 Cb -0.05 -1.69 -0.06 0.00 0.04 0.00 0.00 34.50 32.74 2qai s PRO 71 CO -0.09 -2.87 1.15 0.42 0.04 0.00 0.00 177.00 175.65 2qai s ILE 72 N -2.64 4.13 -0.21 0.56 1.01 0.14 -4.90 121.20 119.29 2qai s ILE 72 Ca 0.66 1.57 -0.01 0.00 0.00 0.00 0.00 60.65 62.88 2qai s ILE 72 Cb -0.22 -4.01 0.02 0.00 0.01 0.00 0.00 42.46 38.25 2qai s ILE 72 CO 0.60 0.15 -0.13 -0.63 0.00 0.00 0.00 174.94 174.92 2qai s ILE 73 N 0.83 2.53 -0.02 2.92 1.01 -1.26 -0.58 121.20 126.63 2qai s ILE 73 Ca 0.56 -0.88 0.05 0.00 0.00 0.00 0.00 60.65 60.39 2qai s ILE 73 Cb -0.28 -2.15 -0.03 0.00 0.01 0.00 0.00 42.46 40.01 2qai s ILE 73 CO 0.30 0.43 -0.17 -0.76 0.00 0.00 0.00 174.94 174.73 2qai s LEU 74 N 1.33 2.58 -0.19 2.97 1.02 -0.12 -4.99 118.68 121.28 2qai s LEU 74 Ca 0.04 -0.31 -0.09 0.00 0.02 0.00 0.00 54.13 53.78 2qai s LEU 74 Cb -0.14 -1.51 -0.05 0.00 0.02 0.00 0.00 46.19 44.51 2qai s LEU 74 CO -0.09 0.31 0.11 -1.10 0.02 0.00 0.00 176.35 175.60 2qai s GLN 75 N -0.93 4.09 -0.18 1.70 -0.21 -1.26 -0.96 119.66 121.90 2qai s GLN 75 Ca 0.12 -0.26 -0.27 0.00 0.02 0.00 0.00 55.36 54.98 2qai s GLN 75 Cb -0.10 -3.34 -0.01 0.00 1.00 0.00 0.00 33.01 30.56 2qai s GLN 75 CO 0.02 0.32 0.90 0.42 -2.12 0.00 0.00 175.29 174.82 2qai s ILE 76 N 0.29 4.82 0.62 1.08 1.01 0.39 -4.86 121.20 124.55 2qai s ILE 76 Ca 0.07 1.76 -0.19 0.00 0.00 0.00 0.00 60.65 62.29 2qai s ILE 76 Cb -0.11 -4.20 -0.02 0.00 0.01 0.00 0.00 42.46 38.14 2qai s ILE 76 CO -0.01 -0.03 1.30 -2.16 0.00 0.00 0.00 174.94 174.03 2qai s PRO 77 N 2.45 2.73 0.00 2.79 0.04 -1.26 -1.68 135.00 140.06 2qai s PRO 77 Ca 0.40 2.07 0.00 0.00 0.04 0.00 0.00 61.00 63.51 2qai s PRO 77 Cb -0.16 -1.94 0.00 0.00 0.04 0.00 0.00 34.50 32.44 2qai s PRO 77 CO 0.11 -1.46 0.40 -3.47 0.04 0.00 0.00 177.00 172.62 2qai n ASP 78 N -1.68 0.00 0.02 6.66 2.03 -1.26 -1.78 116.55 120.55 2qai n ASP 78 Ca 0.14 0.00 -0.22 0.00 0.52 0.00 0.00 54.79 55.24 2qai n ASP 78 Cb 0.48 0.00 -0.14 0.00 -0.72 0.00 0.00 41.12 40.74 2qai n ASP 78 CO 0.00 0.00 0.00 0.11 -1.92 0.00 0.00 177.20 175.39 2qai h LYS 79 N 0.00 0.27 -5.97 -0.67 6.56 -2.03 -3.52 116.57 111.21 2qai h LYS 79 Ca 0.00 -0.47 -0.60 0.00 -1.06 0.00 0.00 60.65 58.52 2qai h LYS 79 Cb 0.00 0.17 -0.11 0.00 -0.57 0.00 0.00 32.23 31.73 2qai h LYS 79 CO 0.00 1.22 0.50 -0.06 -2.06 0.00 0.00 179.45 179.05 2qai s PHE 80 N -2.49 3.04 -0.23 -1.35 0.40 -0.73 -5.19 117.98 111.43 2qai s PHE 80 Ca -0.19 0.54 0.00 0.00 -0.60 0.00 0.00 56.93 56.68 2qai s PHE 80 Cb 0.04 -3.65 0.00 0.00 0.51 0.00 0.00 43.02 39.92 2qai s PHE 80 CO 0.79 -0.88 0.42 -0.25 0.70 0.00 0.00 175.22 175.99 2qai n ASP 87 N 6.75 1.20 0.10 1.36 8.00 -1.26 -4.77 116.55 127.94 2qai n ASP 87 Ca 0.05 -0.94 -0.16 0.00 0.71 0.00 0.00 54.79 54.45 2qai n ASP 87 Cb 0.48 -0.24 -0.14 0.00 -0.02 0.00 0.00 41.12 41.21 2qai n ASP 87 CO 0.00 0.00 0.00 0.16 -0.39 0.00 0.00 177.20 176.97 2qai h ILE 88 N 0.41 1.47 -0.04 0.53 -2.65 -2.07 -3.16 117.51 112.00 2qai h ILE 88 Ca 0.00 -3.05 0.00 0.00 1.03 0.00 0.00 64.86 62.84 2qai h ILE 88 Cb 0.42 2.92 0.00 0.00 -2.05 0.00 0.00 36.82 38.11 2qai h ILE 88 CO 0.00 0.89 0.00 -0.11 0.03 0.00 0.00 178.15 178.96 2qai n LEU 89 N -3.52 0.48 0.09 0.16 0.00 -1.26 -3.46 117.00 109.49 2qai n LEU 89 Ca -0.09 -0.24 -0.12 0.00 0.00 0.00 0.00 56.01 55.56 2qai n LEU 89 Cb 1.02 -0.15 -0.09 0.00 0.00 0.00 0.00 43.42 44.21 2qai n LEU 89 CO 0.53 0.11 0.09 -0.09 0.00 0.00 0.00 177.39 178.04 2qai h ARG 90 N 0.24 0.22 0.05 1.96 2.43 -1.98 -1.54 114.38 115.76 2qai h ARG 90 Ca 0.00 -0.32 -0.26 0.00 -0.81 0.00 0.00 59.98 58.59 2qai h ARG 90 Cb 0.19 0.11 0.02 0.00 -0.42 0.00 0.00 29.97 29.86 2qai h ARG 90 CO 0.01 1.10 -1.10 -0.44 -1.51 0.00 0.00 179.97 178.03 2qai h ASP 91 N 0.09 0.71 -0.56 -3.80 5.19 -1.79 -2.83 116.42 113.43 2qai h ASP 91 Ca -0.08 -0.62 -0.05 0.00 -0.62 0.00 0.00 57.03 55.66 2qai h ASP 91 Cb 1.76 -0.22 -0.02 0.00 0.18 0.00 0.00 39.33 41.03 2qai h ASP 91 CO 0.17 1.43 0.14 0.58 -3.12 0.00 0.00 179.24 178.44 2qai h VAL 92 N 0.26 1.24 0.89 -1.35 2.07 -1.73 -1.71 116.25 115.93 2qai h VAL 92 Ca -0.13 -0.86 -0.04 0.00 0.82 0.00 0.00 66.70 66.48 2qai h VAL 92 Cb 1.76 0.74 0.01 0.00 -1.52 0.00 0.00 31.29 32.28 2qai h VAL 92 CO 0.20 0.32 -0.43 -0.37 0.02 0.00 0.00 177.57 177.31 2qai h VAL 93 N 0.79 0.00 -0.74 2.57 -1.51 -1.31 -0.55 116.25 115.50 2qai h VAL 93 Ca 0.18 -0.09 0.12 0.00 -1.23 0.00 0.00 66.70 65.68 2qai h VAL 93 Cb 0.33 0.00 -0.08 0.00 -2.13 0.00 0.00 31.29 29.41 2qai h VAL 93 CO 0.00 0.00 0.34 0.03 -1.23 0.00 0.00 177.57 176.71 2qai h ARG 94 N -1.29 0.53 -0.54 5.19 3.08 -1.53 -0.93 114.38 118.90 2qai h ARG 94 Ca -0.12 -0.03 -0.09 0.00 0.07 0.00 0.00 59.98 59.80 2qai h ARG 94 Cb 0.92 -0.12 -0.02 0.00 0.08 0.00 0.00 29.97 30.83 2qai h ARG 94 CO 0.20 0.35 -0.04 0.00 -1.07 0.00 0.00 179.97 179.41 2qai h ARG 95 N 0.55 0.96 0.38 0.04 3.08 -1.29 -3.28 114.38 114.81 2qai h ARG 95 Ca 0.39 -0.31 -0.02 0.00 0.07 0.00 0.00 59.98 60.11 2qai h ARG 95 Cb 0.50 -0.09 0.00 0.00 0.08 0.00 0.00 29.97 30.47 2qai h ARG 95 CO -0.33 0.97 -0.18 0.00 -1.07 0.00 0.00 179.97 179.36 2qai h ALA 96 N 1.07 -1.05 -0.01 0.04 0.00 0.14 -3.51 119.26 115.94 2qai h ALA 96 Ca 0.15 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.95 2qai h ALA 96 Cb 0.57 0.20 0.00 0.00 0.00 0.00 0.00 17.79 18.55 2qai h ALA 96 CO 0.03 -1.01 0.00 0.44 0.00 0.00 0.00 179.25 178.71