#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1naq s ASN 8 N 0.00 7.40 0.44 6.43 0.01 -1.26 -5.08 114.94 122.88 1naq s ASN 8 Ca 0.00 1.65 -0.03 0.00 -0.71 0.00 0.00 52.86 53.78 1naq s ASN 8 Cb 0.00 -2.51 -0.03 0.00 0.41 0.00 0.00 41.25 39.13 1naq s ASN 8 CO 0.00 0.18 0.70 -0.89 -1.51 0.00 0.00 177.10 175.58 1naq s THR 9 N -1.00 4.74 0.55 1.60 2.01 -1.26 -5.07 115.64 117.21 1naq s THR 9 Ca 0.37 -0.13 -0.20 0.00 0.31 0.00 0.00 61.69 62.04 1naq s THR 9 Cb -0.23 -3.78 -0.05 0.00 0.01 0.00 0.00 72.50 68.45 1naq s THR 9 CO 0.26 -0.65 1.19 0.00 -0.69 0.00 0.00 174.62 174.73 1naq s ALA 10 N -2.60 2.68 0.34 7.40 0.00 -1.26 -4.91 121.76 123.41 1naq s ALA 10 Ca 0.46 0.97 0.04 0.00 0.00 0.00 0.00 51.96 53.43 1naq s ALA 10 Cb -0.10 -3.42 -0.01 0.00 0.00 0.00 0.00 23.12 19.58 1naq s ALA 10 CO 0.41 -0.97 0.49 -1.54 0.00 0.00 0.00 175.76 174.15 1naq s SER 11 N -1.56 6.05 0.05 0.00 1.04 -1.26 -1.42 113.70 116.59 1naq s SER 11 Ca 0.73 0.02 -0.02 0.00 0.48 0.00 0.00 55.95 57.16 1naq s SER 11 Cb -0.29 -1.49 -0.03 0.00 0.10 0.00 0.00 66.02 64.31 1naq s SER 11 CO 0.32 -0.40 -0.01 0.68 0.98 0.00 0.00 173.24 174.82 1naq s VAL 12 N -2.22 0.19 -0.22 5.02 -7.23 -0.44 -3.69 120.40 111.81 1naq s VAL 12 Ca 0.43 -1.54 -0.06 0.00 -1.81 0.00 0.00 61.98 59.00 1naq s VAL 12 Cb -0.09 -1.22 -0.02 0.00 0.56 0.00 0.00 36.38 35.60 1naq s VAL 12 CO 0.32 -0.85 0.02 0.68 -0.31 0.00 0.00 175.10 174.96 1naq s VAL 13 N -3.35 4.04 -0.26 1.32 -7.23 -0.71 -2.68 120.40 111.53 1naq s VAL 13 Ca 0.02 -0.28 -0.08 0.00 -1.81 0.00 0.00 61.98 59.83 1naq s VAL 13 Cb 0.04 -2.85 -0.03 0.00 0.56 0.00 0.00 36.38 34.10 1naq s VAL 13 CO -0.08 0.40 0.10 -0.69 -0.31 0.00 0.00 175.10 174.51 1naq s VAL 14 N 1.24 4.51 -0.21 1.32 1.01 -0.19 0.45 120.40 128.54 1naq s VAL 14 Ca 0.04 -0.11 -0.16 0.00 0.00 0.00 0.00 61.98 61.74 1naq s VAL 14 Cb -0.15 -3.12 -0.04 0.00 0.00 0.00 0.00 36.38 33.07 1naq s VAL 14 CO 0.02 0.32 0.41 -0.76 0.00 0.00 0.00 175.10 175.09 1naq s LEU 15 N 1.64 4.14 0.02 3.92 1.43 0.17 -0.03 118.68 129.98 1naq s LEU 15 Ca 0.06 0.52 0.02 0.00 -1.03 0.00 0.00 54.13 53.71 1naq s LEU 15 Cb -0.15 -2.54 -0.02 0.00 0.03 0.00 0.00 46.19 43.51 1naq s LEU 15 CO 0.05 -0.10 -0.07 0.00 0.23 0.00 0.00 176.35 176.46 1naq s THR 17 N -0.84 4.42 0.08 0.00 2.01 -1.16 -0.37 115.64 119.78 1naq s THR 17 Ca -0.05 -0.26 0.05 0.00 0.31 0.00 0.00 61.69 61.73 1naq s THR 17 Cb -0.07 -2.89 -0.03 0.00 0.01 0.00 0.00 72.50 69.52 1naq s THR 17 CO 0.00 0.56 -0.13 0.00 -0.69 0.00 0.00 174.62 174.36 1naq s ALA 18 N -0.94 1.18 0.08 7.40 0.00 -0.58 -4.68 121.76 124.22 1naq s ALA 18 Ca 0.15 -1.06 0.13 0.00 0.00 0.00 0.00 51.96 51.18 1naq s ALA 18 Cb -0.11 -0.07 0.20 0.00 0.00 0.00 0.00 23.12 23.14 1naq s ALA 18 CO 0.04 0.11 1.50 -1.00 0.00 0.00 0.00 175.76 176.42 1naq h PRO 19 N 4.07 0.00 -3.04 0.00 0.14 -1.86 0.38 132.00 131.69 1naq h PRO 19 Ca -0.40 0.00 0.05 0.00 0.14 0.00 0.00 66.00 65.79 1naq h PRO 19 Cb 1.19 0.00 -0.05 0.00 0.14 0.00 0.00 31.00 32.29 1naq h PRO 19 CO 0.44 0.63 0.21 0.16 0.14 0.00 0.00 178.00 179.58 1naq s ASP 20 N -6.59 -0.22 0.14 1.44 1.47 -1.26 -4.31 116.67 107.34 1naq s ASP 20 Ca 0.01 -0.69 -0.11 0.00 1.18 0.00 0.00 52.55 52.94 1naq s ASP 20 Cb 0.10 0.73 -0.02 0.00 -0.34 0.00 0.00 42.92 43.39 1naq s ASP 20 CO 0.75 -1.37 1.51 -0.33 0.68 0.00 0.00 175.17 176.41 1naq h GLU 21 N 2.01 0.92 -0.22 2.11 4.39 -1.98 -1.98 114.58 119.83 1naq h GLU 21 Ca -0.21 -0.42 -0.00 0.00 0.34 0.00 0.00 59.36 59.07 1naq h GLU 21 Cb 1.25 -0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 29.87 1naq h GLU 21 CO 0.26 1.08 0.14 0.00 -1.16 0.00 0.00 179.01 179.32 1naq h ALA 22 N 0.82 0.28 0.02 3.43 0.00 -1.99 0.19 119.26 122.02 1naq h ALA 22 Ca 0.09 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.97 1naq h ALA 22 Cb 0.82 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.52 1naq h ALA 22 CO 0.07 -0.22 -0.03 1.15 0.00 0.00 0.00 179.25 180.22 1naq h THR 23 N 0.28 0.93 -0.70 0.00 2.02 -1.97 -2.28 112.91 111.19 1naq h THR 23 Ca 0.08 0.00 -0.04 0.00 0.77 0.00 0.00 66.41 67.22 1naq h THR 23 Cb 0.00 0.93 -0.03 0.00 -1.74 0.00 0.00 68.15 67.31 1naq h THR 23 CO -0.02 0.00 0.28 0.00 0.37 0.00 0.00 175.52 176.15 1naq h ALA 24 N 0.91 0.91 -0.20 6.16 0.00 -1.08 -1.16 119.26 124.80 1naq h ALA 24 Ca 0.00 -0.19 -0.16 0.00 0.00 0.00 0.00 54.91 54.57 1naq h ALA 24 Cb 0.07 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.58 1naq h ALA 24 CO -0.01 0.54 -0.54 1.96 0.00 0.00 0.00 179.25 181.19 1naq h GLN 25 N 1.00 0.58 -0.57 0.00 4.20 -0.59 -0.49 115.11 119.25 1naq h GLN 25 Ca 0.23 -0.36 -0.11 0.00 0.06 0.00 0.00 58.65 58.47 1naq h GLN 25 Cb 0.22 0.04 -0.02 0.00 0.30 0.00 0.00 27.48 28.02 1naq h GLN 25 CO -0.02 0.97 -0.07 0.22 -0.67 0.00 0.00 178.83 179.27 1naq h ASP 26 N 0.45 1.04 0.14 1.46 3.58 -1.15 -0.95 116.42 120.98 1naq h ASP 26 Ca 0.01 -0.33 -0.01 0.00 0.42 0.00 0.00 57.03 57.12 1naq h ASP 26 Cb 1.09 -0.28 0.00 0.00 1.72 0.00 0.00 39.33 41.86 1naq h ASP 26 CO 0.10 1.13 -0.07 0.25 -2.88 0.00 0.00 179.24 177.77 1naq h LEU 27 N 0.93 -0.16 -0.38 2.28 5.85 -1.08 -2.28 115.31 120.47 1naq h LEU 27 Ca 0.15 -0.20 0.07 0.00 0.84 0.00 0.00 57.88 58.74 1naq h LEU 27 Cb 0.64 0.04 -0.07 0.00 0.37 0.00 0.00 40.66 41.64 1naq h LEU 27 CO 0.04 0.12 -0.04 0.00 -0.34 0.00 0.00 178.44 178.23 1naq h ALA 28 N 0.38 0.32 -0.85 1.25 0.00 -1.07 -1.87 119.26 117.41 1naq h ALA 28 Ca -0.02 0.13 0.09 0.00 0.00 0.00 0.00 54.91 55.10 1naq h ALA 28 Cb 0.35 0.23 -0.07 0.00 0.00 0.00 0.00 17.79 18.30 1naq h ALA 28 CO 0.03 -0.42 0.51 0.00 0.00 0.00 0.00 179.25 179.37 1naq h ALA 29 N 1.36 1.21 -0.07 0.00 0.00 -1.06 -1.43 119.26 119.27 1naq h ALA 29 Ca 0.19 0.02 -0.03 0.00 0.00 0.00 0.00 54.91 55.09 1naq h ALA 29 Cb 0.28 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 17.89 1naq h ALA 29 CO -0.35 0.17 -0.06 0.87 0.00 0.00 0.00 179.25 179.88 1naq h LYS 30 N 0.87 0.16 -0.29 0.00 1.57 -0.98 -0.71 116.57 117.19 1naq h LYS 30 Ca 0.40 -0.09 -0.05 0.00 -1.87 0.00 0.00 60.65 59.04 1naq h LYS 30 Cb 0.31 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.61 1naq h LYS 30 CO -0.22 0.60 -0.06 -0.39 -0.57 0.00 0.00 179.45 178.81 1naq h VAL 31 N -0.27 1.20 -0.37 0.50 -1.51 -1.23 -1.95 116.25 112.62 1naq h VAL 31 Ca 0.01 -0.84 -0.05 0.00 -1.23 0.00 0.00 66.70 64.59 1naq h VAL 31 Cb 0.57 1.04 -0.01 0.00 -2.13 0.00 0.00 31.29 30.76 1naq h VAL 31 CO 0.02 0.28 0.02 -0.07 -1.23 0.00 0.00 177.57 176.59 1naq h LEU 32 N 0.44 0.63 -1.45 4.19 3.38 -1.23 -0.80 115.31 120.47 1naq h LEU 32 Ca 0.09 -0.29 -0.05 0.00 0.09 0.00 0.00 57.88 57.72 1naq h LEU 32 Cb 0.38 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 40.95 1naq h LEU 32 CO 0.02 0.76 -0.26 0.00 0.09 0.00 0.00 178.44 179.05 1naq h ALA 33 N 0.89 1.28 -0.05 1.53 0.00 -0.84 -1.37 119.26 120.70 1naq h ALA 33 Ca 0.11 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.78 1naq h ALA 33 Cb 0.43 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.18 1naq h ALA 33 CO 0.01 0.32 0.00 0.39 0.00 0.00 0.00 179.25 179.98 1naq n GLU 34 N -3.81 1.67 -3.59 0.00 1.02 -0.76 -4.95 120.64 110.23 1naq n GLU 34 Ca -0.01 -0.98 -0.22 0.00 -0.02 0.00 0.00 57.16 55.93 1naq n GLU 34 Cb 0.35 -1.46 0.07 0.00 -0.02 0.00 0.00 31.44 30.39 1naq n GLU 34 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 1naq n LYS 35 N 0.19 -6.89 -0.01 3.49 5.02 -0.52 -4.90 118.16 114.55 1naq n LYS 35 Ca 0.18 0.79 0.10 0.00 -2.02 0.00 0.00 58.31 57.36 1naq n LYS 35 Cb 0.34 -5.76 -0.15 0.00 -0.02 0.00 0.00 35.03 29.45 1naq n LYS 35 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 1naq n LEU 36 N -4.58 0.35 -3.91 -0.35 4.77 -0.34 -4.86 117.00 108.07 1naq n LEU 36 Ca -0.13 -0.18 -0.09 0.00 -0.03 0.00 0.00 56.01 55.59 1naq n LEU 36 Cb 0.61 0.00 -0.08 0.00 -2.33 0.00 0.00 43.42 41.61 1naq n LEU 36 CO 0.65 0.09 -0.17 0.00 -1.33 0.00 0.00 177.39 176.63 1naq s ALA 37 N -3.29 -0.07 -0.15 -1.18 0.00 -1.23 -4.71 121.76 111.14 1naq s ALA 37 Ca -0.02 -0.66 0.14 0.00 0.00 0.00 0.00 51.96 51.41 1naq s ALA 37 Cb 0.14 0.36 -0.24 0.00 0.00 0.00 0.00 23.12 23.39 1naq s ALA 37 CO 0.87 -0.42 0.26 0.00 0.00 0.00 0.00 175.76 176.47 1naq n ALA 38 N 0.26 1.46 -3.19 0.00 0.00 0.08 -4.49 120.51 114.64 1naq n ALA 38 Ca -0.16 -1.09 -0.13 0.00 0.00 0.00 0.00 53.44 52.06 1naq n ALA 38 Cb 0.61 -0.43 -0.10 0.00 0.00 0.00 0.00 19.45 19.53 1naq n ALA 38 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1naq s ALA 40 N -0.33 1.77 -0.15 0.00 0.00 -1.26 -1.17 121.76 120.62 1naq s ALA 40 Ca -0.04 -0.79 -0.04 0.00 0.00 0.00 0.00 51.96 51.08 1naq s ALA 40 Cb -0.03 -0.88 -0.03 0.00 0.00 0.00 0.00 23.12 22.17 1naq s ALA 40 CO 0.01 -0.13 -0.03 0.99 0.00 0.00 0.00 175.76 176.61 1naq s THR 41 N 1.06 3.96 -0.20 0.00 2.01 -0.39 -4.97 115.64 117.11 1naq s THR 41 Ca -0.05 -0.34 -0.05 0.00 0.31 0.00 0.00 61.69 61.57 1naq s THR 41 Cb -0.15 -2.73 -0.02 0.00 0.01 0.00 0.00 72.50 69.61 1naq s THR 41 CO -0.03 0.50 -0.01 -0.76 -0.69 0.00 0.00 174.62 173.63 1naq s LEU 42 N 0.29 3.24 -0.37 4.42 1.43 -1.26 -0.19 118.68 126.24 1naq s LEU 42 Ca -0.03 -0.20 -0.05 0.00 -1.03 0.00 0.00 54.13 52.83 1naq s LEU 42 Cb -0.14 -1.82 0.08 0.00 0.03 0.00 0.00 46.19 44.34 1naq s LEU 42 CO 0.03 0.07 0.15 -0.63 0.23 0.00 0.00 176.35 176.20 1naq s ILE 43 N 0.95 3.52 0.87 -0.59 1.01 0.81 -4.97 121.20 122.80 1naq s ILE 43 Ca 0.01 -1.57 -0.12 0.00 0.00 0.00 0.00 60.65 58.97 1naq s ILE 43 Cb -0.14 -3.18 0.11 0.00 0.01 0.00 0.00 42.46 39.25 1naq s ILE 43 CO 0.02 -0.41 1.15 -2.16 0.00 0.00 0.00 174.94 173.53 1naq s PRO 44 N 1.28 1.51 0.00 2.79 0.04 -1.26 -1.29 135.00 138.08 1naq s PRO 44 Ca 0.02 0.24 0.00 0.00 0.04 0.00 0.00 61.00 61.30 1naq s PRO 44 Cb -0.22 -1.89 0.00 0.00 0.04 0.00 0.00 34.50 32.44 1naq s PRO 44 CO -0.01 -1.93 0.00 0.41 0.04 0.00 0.00 177.00 175.51 1naq n GLY 45 N -2.62 0.70 3.81 0.56 0.00 -1.25 -4.92 105.19 101.46 1naq n GLY 45 Ca 0.07 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.72 1naq n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1naq s ALA 46 N -2.51 3.40 -0.06 4.61 0.00 -1.14 -4.98 121.76 121.07 1naq s ALA 46 Ca 0.00 0.23 0.04 0.00 0.00 0.00 0.00 51.96 52.23 1naq s ALA 46 Cb 0.00 -2.87 -0.00 0.00 0.00 0.00 0.00 23.12 20.24 1naq s ALA 46 CO 0.00 0.31 -0.19 0.99 0.00 0.00 0.00 175.76 176.86 1naq s THR 47 N -1.48 1.64 0.04 0.00 2.01 -1.26 -1.15 115.64 115.43 1naq s THR 47 Ca 0.43 -0.81 0.05 0.00 0.31 0.00 0.00 61.69 61.67 1naq s THR 47 Cb -0.18 -1.41 -0.03 0.00 0.01 0.00 0.00 72.50 70.88 1naq s THR 47 CO 0.22 0.47 -0.09 -0.44 -0.69 0.00 0.00 174.62 174.08 1naq s SER 48 N 0.17 4.44 -0.04 3.53 0.01 0.82 -4.92 113.70 117.71 1naq s SER 48 Ca -0.09 -0.25 0.04 0.00 1.31 0.00 0.00 55.95 56.96 1naq s SER 48 Cb -0.14 -0.95 -0.00 0.00 0.21 0.00 0.00 66.02 65.14 1naq s SER 48 CO 0.04 0.25 -0.16 -0.76 0.41 0.00 0.00 173.24 173.03 1naq s LEU 49 N -1.62 1.89 -0.03 2.44 1.02 -1.26 -0.09 118.68 121.02 1naq s LEU 49 Ca 0.18 -0.32 -0.30 0.00 0.02 0.00 0.00 54.13 53.71 1naq s LEU 49 Cb -0.11 -0.89 0.11 0.00 0.02 0.00 0.00 46.19 45.32 1naq s LEU 49 CO 0.09 0.14 0.93 -0.72 0.02 0.00 0.00 176.35 176.80 1naq s TYR 50 N 0.07 -0.32 -0.08 0.29 1.13 -0.96 -5.00 117.35 112.48 1naq s TYR 50 Ca -0.04 0.22 -0.16 0.00 -1.41 0.00 0.00 57.07 55.69 1naq s TYR 50 Cb -0.11 0.53 -0.05 0.00 -1.10 0.00 0.00 41.96 41.23 1naq s TYR 50 CO 0.02 -0.50 0.41 0.71 -2.51 0.00 0.00 175.55 173.68 1naq s TYR 51 N -2.93 3.58 -0.05 -3.49 2.02 -1.26 -0.99 117.35 114.23 1naq s TYR 51 Ca 0.05 0.86 -0.01 0.00 -0.37 0.00 0.00 57.07 57.60 1naq s TYR 51 Cb -0.01 -2.40 0.03 0.00 -0.40 0.00 0.00 41.96 39.17 1naq s TYR 51 CO -0.08 0.36 0.01 -0.46 -1.57 0.00 0.00 175.55 173.81 1naq s TRP 52 N -0.04 0.46 -0.82 2.71 -0.11 -0.37 -4.84 118.94 115.93 1naq s TRP 52 Ca 0.23 -0.04 -0.01 0.00 1.22 0.00 0.00 56.10 57.50 1naq s TRP 52 Cb -0.15 -0.63 0.00 0.00 -1.50 0.00 0.00 33.47 31.19 1naq s TRP 52 CO 0.10 -0.24 0.61 0.39 -4.62 0.00 0.00 176.95 173.19 1naq n GLU 53 N 4.86 -1.54 -3.06 5.86 1.02 -1.26 -2.23 120.64 124.28 1naq n GLU 53 Ca -0.12 0.81 -0.44 0.00 -0.02 0.00 0.00 57.16 57.38 1naq n GLU 53 Cb 0.50 -2.45 -0.00 0.00 -0.02 0.00 0.00 31.44 29.47 1naq n GLU 53 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 1naq s GLY 54 N -2.96 2.64 -0.01 0.62 0.00 -1.26 -5.02 107.32 101.33 1naq s GLY 54 Ca 0.01 -3.49 0.07 0.00 0.00 0.00 0.00 44.72 41.30 1naq s GLY 54 CO 0.89 1.83 -0.21 1.25 0.00 0.00 0.00 173.10 176.86 1naq s LYS 55 N 0.76 2.20 -0.36 2.90 2.20 -0.95 -5.08 119.74 121.41 1naq s LYS 55 Ca 0.39 -0.88 -0.28 0.00 -0.36 0.00 0.00 55.97 54.84 1naq s LYS 55 Cb -0.05 -2.16 -0.02 0.00 -1.51 0.00 0.00 37.83 34.08 1naq s LYS 55 CO -0.03 0.57 1.89 -1.17 -0.36 0.00 0.00 175.35 176.25 1naq s LEU 56 N -0.82 3.47 0.15 5.43 2.96 -1.26 -1.24 118.68 127.36 1naq s LEU 56 Ca 0.11 1.26 0.00 0.00 -0.22 0.00 0.00 54.13 55.28 1naq s LEU 56 Cb -0.10 -3.35 -0.04 0.00 0.50 0.00 0.00 46.19 43.20 1naq s LEU 56 CO 0.01 -1.87 0.32 -1.61 -1.32 0.00 0.00 176.35 171.87 1naq s GLU 57 N 6.03 3.48 -0.05 1.98 0.41 -0.16 -4.97 118.70 125.42 1naq s GLU 57 Ca 0.82 -0.45 -0.00 0.00 -0.41 0.00 0.00 54.97 54.93 1naq s GLU 57 Cb -0.22 -2.93 0.03 0.00 -1.78 0.00 0.00 34.13 29.23 1naq s GLU 57 CO 0.32 0.49 -0.01 -1.14 -0.49 0.00 0.00 175.26 174.43 1naq s GLN 58 N -3.10 0.60 -0.03 1.61 0.74 -1.26 -2.25 119.66 115.98 1naq s GLN 58 Ca 0.36 0.03 -0.05 0.00 0.05 0.00 0.00 55.36 55.75 1naq s GLN 58 Cb -0.11 -0.80 0.01 0.00 1.10 0.00 0.00 33.01 33.20 1naq s GLN 58 CO 0.28 -0.18 0.11 -1.21 -0.55 0.00 0.00 175.29 173.75 1naq s GLU 59 N 1.36 0.26 0.26 1.67 0.41 0.88 -4.97 118.70 118.57 1naq s GLU 59 Ca -0.04 -0.07 -0.30 0.00 -0.41 0.00 0.00 54.97 54.15 1naq s GLU 59 Cb -0.13 0.11 -0.09 0.00 -1.78 0.00 0.00 34.13 32.24 1naq s GLU 59 CO -0.02 -0.05 1.01 0.71 -0.49 0.00 0.00 175.26 176.41 1naq s TYR 60 N -0.51 3.82 0.06 1.61 4.12 -1.26 -0.12 117.35 125.07 1naq s TYR 60 Ca -0.06 1.83 -0.03 0.00 0.02 0.00 0.00 57.07 58.83 1naq s TYR 60 Cb -0.04 -3.11 -0.03 0.00 -1.52 0.00 0.00 41.96 37.27 1naq s TYR 60 CO 0.00 0.05 0.04 -1.21 0.02 0.00 0.00 175.55 174.45 1naq s GLU 61 N -1.28 0.69 -0.18 -0.62 0.41 -0.30 -4.77 118.70 112.65 1naq s GLU 61 Ca 0.42 -1.15 -0.01 0.00 -0.41 0.00 0.00 54.97 53.83 1naq s GLU 61 Cb -0.28 0.25 0.00 0.00 -1.78 0.00 0.00 34.13 32.32 1naq s GLU 61 CO 0.36 -0.16 -0.13 0.08 -0.49 0.00 0.00 175.26 174.91 1naq s VAL 62 N -3.91 2.71 -0.27 2.63 1.01 0.13 -2.87 120.40 119.83 1naq s VAL 62 Ca 0.07 -0.73 -0.26 0.00 0.00 0.00 0.00 61.98 61.06 1naq s VAL 62 Cb 0.07 -2.17 0.00 0.00 0.00 0.00 0.00 36.38 34.28 1naq s VAL 62 CO -0.10 0.49 0.89 -1.58 0.00 0.00 0.00 175.10 174.81 1naq s GLN 63 N 1.16 4.11 -0.11 2.72 2.00 -0.41 -1.53 119.66 127.61 1naq s GLN 63 Ca 0.01 0.93 -0.10 0.00 -2.00 0.00 0.00 55.36 54.20 1naq s GLN 63 Cb -0.14 -3.68 -0.05 0.00 0.80 0.00 0.00 33.01 29.94 1naq s GLN 63 CO -0.05 -0.65 0.22 -1.64 -0.50 0.00 0.00 175.29 172.67 1naq s MET 64 N 3.07 3.73 -0.30 1.67 -1.94 0.50 -0.13 119.30 125.90 1naq s MET 64 Ca 0.37 0.01 0.03 0.00 -1.71 0.00 0.00 55.69 54.39 1naq s MET 64 Cb -0.14 -3.25 0.08 0.00 2.01 0.00 0.00 34.83 33.52 1naq s MET 64 CO 0.10 0.64 -0.03 0.42 -0.01 0.00 0.00 175.02 176.14 1naq s ILE 65 N -0.70 2.27 -0.18 2.53 1.01 0.73 -2.14 121.20 124.72 1naq s ILE 65 Ca 0.16 -1.94 -0.08 0.00 0.00 0.00 0.00 60.65 58.79 1naq s ILE 65 Cb -0.13 -2.49 -0.04 0.00 0.01 0.00 0.00 42.46 39.81 1naq s ILE 65 CO 0.05 -0.29 0.10 -0.76 0.00 0.00 0.00 174.94 174.04 1naq s LEU 66 N 1.02 4.03 -0.18 2.97 1.43 0.96 -1.26 118.68 127.64 1naq s LEU 66 Ca -0.00 0.19 -0.04 0.00 -1.03 0.00 0.00 54.13 53.25 1naq s LEU 66 Cb -0.20 -2.02 -0.02 0.00 0.03 0.00 0.00 46.19 43.98 1naq s LEU 66 CO -0.06 0.21 -0.03 -0.54 0.23 0.00 0.00 176.35 176.16 1naq s LYS 67 N 0.14 3.56 0.27 1.70 1.02 -0.32 -1.02 119.74 125.09 1naq s LYS 67 Ca 0.07 -0.56 -0.00 0.00 0.02 0.00 0.00 55.97 55.50 1naq s LYS 67 Cb -0.12 -2.97 0.00 0.00 -0.52 0.00 0.00 37.83 34.22 1naq s LYS 67 CO -0.00 0.05 0.35 -2.37 -0.92 0.00 0.00 175.35 172.46 1naq n THR 68 N 4.09 0.00 -3.56 2.17 5.66 -1.09 -0.74 114.28 120.81 1naq n THR 68 Ca -0.17 -1.42 -0.22 0.00 -3.05 0.00 0.00 64.05 59.18 1naq n THR 68 Cb 0.52 0.85 -0.01 0.00 -1.55 0.00 0.00 70.33 70.13 1naq n THR 68 CO 0.00 0.00 0.00 0.42 -3.05 0.00 0.00 175.07 172.44 1naq s THR 69 N -2.76 4.90 0.30 1.09 -4.23 -1.26 -1.32 115.64 112.36 1naq s THR 69 Ca 0.23 -0.73 0.02 0.00 -1.18 0.00 0.00 61.69 60.03 1naq s THR 69 Cb -0.00 -3.76 0.29 0.00 1.34 0.00 0.00 72.50 70.36 1naq s THR 69 CO 0.17 -0.40 1.90 1.62 -0.54 0.00 0.00 174.62 177.36 1naq h VAL 70 N 0.88 1.02 -0.04 2.29 3.04 -1.53 -1.46 116.25 120.45 1naq h VAL 70 Ca -0.50 -0.34 0.01 0.00 -1.01 0.00 0.00 66.70 64.87 1naq h VAL 70 Cb 1.23 -0.05 -0.00 0.00 -2.01 0.00 0.00 31.29 30.46 1naq h VAL 70 CO 0.60 0.18 0.04 0.28 -1.01 0.00 0.00 177.57 177.66 1naq h SER 71 N 0.99 0.00 -0.01 3.17 0.02 -1.96 -3.06 113.55 112.71 1naq h SER 71 Ca 0.41 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.36 1naq h SER 71 Cb 0.30 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.84 1naq h SER 71 CO -0.17 0.00 -0.36 1.41 -1.14 0.00 0.00 176.83 176.57 1naq n HIS 72 N -3.94 0.00 -0.19 3.45 -0.00 -0.62 -4.72 115.22 109.20 1naq n HIS 72 Ca -0.02 0.00 -0.07 0.00 -0.00 0.00 0.00 57.72 57.63 1naq n HIS 72 Cb 0.13 0.00 -0.01 0.00 -0.00 0.00 0.00 29.99 30.11 1naq n HIS 72 CO 0.00 0.00 0.00 0.37 -0.00 0.00 0.00 176.34 176.71 1naq h GLN 73 N 1.36 -0.19 -0.34 -0.41 4.15 -1.26 -1.85 115.11 116.58 1naq h GLN 73 Ca 0.00 0.01 -0.02 0.00 0.77 0.00 0.00 58.65 59.42 1naq h GLN 73 Cb 0.47 0.04 -0.02 0.00 0.21 0.00 0.00 27.48 28.19 1naq h GLN 73 CO 0.00 -0.13 0.15 0.37 -1.93 0.00 0.00 178.83 177.29 1naq h GLN 74 N -0.20 0.50 -0.92 1.69 5.75 -1.84 -0.69 115.11 119.40 1naq h GLN 74 Ca 0.21 -0.08 -0.00 0.00 -0.15 0.00 0.00 58.65 58.62 1naq h GLN 74 Cb 0.56 -0.09 -0.04 0.00 1.07 0.00 0.00 27.48 28.98 1naq h GLN 74 CO -0.66 0.48 0.56 0.00 -2.65 0.00 0.00 178.83 176.55 1naq h ALA 75 N 1.00 1.26 0.00 3.38 0.00 -1.85 -0.78 119.26 122.28 1naq h ALA 75 Ca 0.12 -0.10 -0.00 0.00 0.00 0.00 0.00 54.91 54.93 1naq h ALA 75 Cb 0.15 -0.37 0.00 0.00 0.00 0.00 0.00 17.79 17.57 1naq h ALA 75 CO -0.01 0.64 -0.00 1.25 0.00 0.00 0.00 179.25 181.13 1naq h LEU 76 N 1.26 -0.00 -0.21 0.00 6.46 -1.08 -0.49 115.31 121.24 1naq h LEU 76 Ca 0.33 -0.04 0.04 0.00 -0.12 0.00 0.00 57.88 58.09 1naq h LEU 76 Cb -0.07 0.00 -0.04 0.00 -0.73 0.00 0.00 40.66 39.82 1naq h LEU 76 CO -0.06 0.04 -0.05 -0.07 -0.62 0.00 0.00 178.44 177.67 1naq h LEU 77 N -0.04 -0.19 -0.13 2.25 4.07 -0.65 -1.32 115.31 119.29 1naq h LEU 77 Ca -0.00 0.06 0.03 0.00 0.08 0.00 0.00 57.88 58.06 1naq h LEU 77 Cb 0.04 0.13 -0.04 0.00 1.08 0.00 0.00 40.66 41.88 1naq h LEU 77 CO 0.00 -0.07 -0.08 -0.33 -1.08 0.00 0.00 178.44 176.88 1naq h GLU 78 N 0.00 -0.08 -0.38 1.13 5.08 -0.94 -1.03 114.58 118.37 1naq h GLU 78 Ca 0.10 0.01 0.07 0.00 -1.00 0.00 0.00 59.36 58.54 1naq h GLU 78 Cb 0.15 0.02 -0.06 0.00 0.50 0.00 0.00 28.75 29.36 1naq h GLU 78 CO -0.21 -0.05 -0.02 0.00 -1.00 0.00 0.00 179.01 177.72 1naq h LEU 80 N 0.08 0.90 -0.44 0.00 3.38 -1.00 -1.87 115.31 116.36 1naq h LEU 80 Ca 0.18 -0.28 0.04 0.00 0.09 0.00 0.00 57.88 57.92 1naq h LEU 80 Cb 0.27 -0.24 -0.04 0.00 0.09 0.00 0.00 40.66 40.74 1naq h LEU 80 CO -0.33 0.95 0.21 0.50 0.09 0.00 0.00 178.44 179.86 1naq h LYS 81 N 0.82 0.41 -0.05 1.13 3.64 -1.13 -2.69 116.57 118.70 1naq h LYS 81 Ca 0.16 -0.02 -0.04 0.00 -1.27 0.00 0.00 60.65 59.47 1naq h LYS 81 Cb 0.45 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 32.17 1naq h LYS 81 CO 0.02 0.27 -0.18 0.77 -2.27 0.00 0.00 179.45 178.06 1naq h SER 82 N 0.42 0.07 1.84 4.20 0.02 -0.95 -2.19 113.55 116.96 1naq h SER 82 Ca 0.19 -0.01 0.00 0.00 -0.84 0.00 0.00 61.79 61.13 1naq h SER 82 Cb 0.11 -0.02 0.00 0.00 0.14 0.00 0.00 62.40 62.63 1naq h SER 82 CO -0.14 0.26 0.00 0.45 -1.14 0.00 0.00 176.83 176.25 1naq h HIS 83 N 0.07 0.00 -3.82 3.45 3.86 -1.05 -3.47 115.15 114.19 1naq h HIS 83 Ca 0.01 0.00 -0.50 0.00 -1.16 0.00 0.00 60.37 58.72 1naq h HIS 83 Cb 0.36 0.00 0.02 0.00 1.06 0.00 0.00 27.41 28.85 1naq h HIS 83 CO 0.00 0.00 0.47 -1.58 0.86 0.00 0.00 177.93 177.68 1naq s HIS 84 N -3.21 3.56 0.12 2.45 5.04 -0.82 -4.90 115.29 117.52 1naq s HIS 84 Ca 0.07 1.70 0.34 0.00 -1.54 0.00 0.00 55.06 55.63 1naq s HIS 84 Cb 0.07 -3.27 1.54 0.00 0.04 0.00 0.00 32.58 30.96 1naq s HIS 84 CO 0.65 -0.55 2.01 -1.35 -2.34 0.00 0.00 174.74 173.16 1naq h PRO 85 N 3.70 0.00 -0.06 2.88 0.11 -1.90 -1.52 132.00 135.21 1naq h PRO 85 Ca -0.47 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.64 1naq h PRO 85 Cb 1.21 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.32 1naq h PRO 85 CO 0.66 0.00 0.00 0.66 -0.21 0.00 0.00 178.00 179.11 1naq n TYR 86 N -2.92 0.11 -2.78 0.65 4.02 -1.26 -4.99 117.16 110.00 1naq n TYR 86 Ca -0.00 -0.58 -0.18 0.00 -0.01 0.00 0.00 57.90 57.12 1naq n TYR 86 Cb 0.23 -0.07 0.00 0.00 -0.02 0.00 0.00 39.34 39.48 1naq n TYR 86 CO 0.00 0.00 0.00 1.04 -1.01 0.00 0.00 176.86 176.89 1naq n GLN 87 N -0.47 -2.94 -3.15 -0.72 3.00 -0.57 -4.92 117.38 107.60 1naq n GLN 87 Ca 0.05 0.67 -0.22 0.00 -0.01 0.00 0.00 57.00 57.49 1naq n GLN 87 Cb 0.36 -5.36 -0.06 0.00 0.00 0.00 0.00 30.24 25.18 1naq n GLN 87 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.06 177.31 1naq n THR 88 N -3.81 -0.61 -2.37 5.09 -2.24 -1.26 -4.95 114.28 104.12 1naq n THR 88 Ca -0.12 -3.82 -0.37 0.00 -2.27 0.00 0.00 64.05 57.47 1naq n THR 88 Cb 0.60 -1.57 -0.02 0.00 -2.10 0.00 0.00 70.33 67.24 1naq n THR 88 CO 0.00 0.00 0.00 -2.16 -0.57 0.00 0.00 175.07 172.34 1naq s PRO 89 N -1.08 3.90 -0.90 -0.78 0.04 -1.26 -4.95 135.00 129.96 1naq s PRO 89 Ca 0.35 1.66 -0.25 0.00 0.04 0.00 0.00 61.00 62.80 1naq s PRO 89 Cb 0.18 -2.43 0.04 0.00 0.04 0.00 0.00 34.50 32.34 1naq s PRO 89 CO -0.12 -0.41 1.38 -2.00 0.04 0.00 0.00 177.00 175.89 1naq s GLU 90 N -2.67 3.42 -0.07 4.56 2.12 -1.26 -4.94 118.70 119.86 1naq s GLU 90 Ca 0.62 -0.75 -0.01 0.00 0.36 0.00 0.00 54.97 55.19 1naq s GLU 90 Cb -0.25 -4.86 0.03 0.00 0.26 0.00 0.00 34.13 29.30 1naq s GLU 90 CO 0.31 -2.18 -0.02 -1.17 -0.54 0.00 0.00 175.26 171.66 1naq s LEU 91 N 5.30 0.78 0.02 2.70 0.20 -1.26 -2.98 118.68 123.44 1naq s LEU 91 Ca 0.41 -0.12 0.02 0.00 0.69 0.00 0.00 54.13 55.13 1naq s LEU 91 Cb -0.03 -0.51 -0.02 0.00 -0.43 0.00 0.00 46.19 45.20 1naq s LEU 91 CO 0.01 -0.16 -0.07 -0.76 -0.29 0.00 0.00 176.35 175.07 1naq s LEU 92 N 1.79 2.15 -0.11 -0.68 1.43 -0.61 -4.99 118.68 117.65 1naq s LEU 92 Ca 0.03 -0.36 0.01 0.00 -1.03 0.00 0.00 54.13 52.78 1naq s LEU 92 Cb -0.13 -0.21 -0.01 0.00 0.03 0.00 0.00 46.19 45.87 1naq s LEU 92 CO -0.05 -0.09 -0.15 -0.69 0.23 0.00 0.00 176.35 175.60 1naq s VAL 93 N -0.85 2.86 -0.06 -1.59 1.01 -1.26 -0.65 120.40 119.85 1naq s VAL 93 Ca -0.05 -0.74 0.05 0.00 0.00 0.00 0.00 61.98 61.24 1naq s VAL 93 Cb -0.07 -2.17 -0.02 0.00 0.00 0.00 0.00 36.38 34.13 1naq s VAL 93 CO 0.00 0.54 -0.20 -0.76 0.00 0.00 0.00 175.10 174.68 1naq s LEU 94 N 0.21 2.35 0.34 3.92 1.43 0.17 -5.00 118.68 122.11 1naq s LEU 94 Ca -0.10 -0.40 -0.26 0.00 -1.03 0.00 0.00 54.13 52.35 1naq s LEU 94 Cb -0.16 -1.46 -0.09 0.00 0.03 0.00 0.00 46.19 44.51 1naq s LEU 94 CO 0.06 0.26 1.05 -2.16 0.23 0.00 0.00 176.35 175.79 1naq s PRO 95 N -0.26 4.40 -0.19 1.29 0.04 -1.26 -1.74 135.00 137.28 1naq s PRO 95 Ca 0.00 1.59 -0.05 0.00 0.04 0.00 0.00 61.00 62.58 1naq s PRO 95 Cb -0.13 -2.82 -0.03 0.00 0.04 0.00 0.00 34.50 31.56 1naq s PRO 95 CO 0.03 0.05 -0.00 0.08 0.04 0.00 0.00 177.00 177.20 1naq s VAL 96 N -1.46 4.05 -1.76 -0.36 1.01 -1.24 -4.87 120.40 115.77 1naq s VAL 96 Ca 0.52 -0.29 0.23 0.00 0.00 0.00 0.00 61.98 62.44 1naq s VAL 96 Cb -0.25 -2.81 -0.03 0.00 0.00 0.00 0.00 36.38 33.29 1naq s VAL 96 CO 0.32 0.45 1.11 0.35 0.00 0.00 0.00 175.10 177.32 1naq n THR 97 N 3.96 0.00 -3.60 3.92 -2.24 -1.26 -4.76 114.28 110.30 1naq n THR 97 Ca -0.17 -0.18 -0.03 0.00 -2.27 0.00 0.00 64.05 61.40 1naq n THR 97 Cb 0.52 1.08 -0.02 0.00 -2.10 0.00 0.00 70.33 69.82 1naq n THR 97 CO 0.00 0.00 0.00 -2.28 -0.57 0.00 0.00 175.07 172.22 1naq s HIS 98 N -2.61 -0.12 0.00 4.78 2.46 -1.26 -5.15 115.29 113.40 1naq s HIS 98 Ca 0.17 0.04 0.00 0.00 0.47 0.00 0.00 55.06 55.74 1naq s HIS 98 Cb 0.18 0.53 0.00 0.00 -0.13 0.00 0.00 32.58 33.16 1naq s HIS 98 CO 0.64 -0.26 0.00 0.41 -2.47 0.00 0.00 174.74 173.06 1naq n GLY 99 N -0.21 -1.71 3.66 1.59 0.00 -1.26 -5.12 105.19 102.14 1naq n GLY 99 Ca -0.03 0.67 -0.54 0.00 0.00 0.00 0.00 46.02 46.13 1naq n GLY 99 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1naq n ASP 100 N -0.05 2.70 0.10 1.61 2.03 -1.26 -4.82 116.55 116.86 1naq n ASP 100 Ca 0.00 0.94 -0.03 0.00 0.52 0.00 0.00 54.79 56.22 1naq n ASP 100 Cb 0.00 -1.23 0.18 0.00 -0.72 0.00 0.00 41.12 39.35 1naq n ASP 100 CO 0.00 0.00 0.00 0.74 -1.92 0.00 0.00 177.20 176.02 1naq h THR 101 N 5.61 1.36 -0.16 5.18 2.02 -2.00 -0.43 112.91 124.48 1naq h THR 101 Ca -0.44 -1.80 -0.20 0.00 0.77 0.00 0.00 66.41 64.74 1naq h THR 101 Cb 1.30 1.89 0.00 0.00 -1.74 0.00 0.00 68.15 69.61 1naq h THR 101 CO 0.97 0.53 -0.69 0.44 0.37 0.00 0.00 175.52 177.13 1naq h ASP 102 N 0.15 0.78 -0.29 4.18 3.32 -1.99 0.25 116.42 122.81 1naq h ASP 102 Ca 0.00 -0.48 -0.01 0.00 0.02 0.00 0.00 57.03 56.56 1naq h ASP 102 Cb 0.98 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 40.28 1naq h ASP 102 CO 0.08 1.25 0.15 0.22 -1.72 0.00 0.00 179.24 179.22 1naq h TYR 103 N 0.48 0.42 -0.89 4.55 3.20 -1.84 -1.50 116.97 121.40 1naq h TYR 103 Ca -0.03 -0.02 -0.02 0.00 3.14 0.00 0.00 58.73 61.80 1naq h TYR 103 Cb 1.29 -0.13 -0.04 0.00 1.54 0.00 0.00 36.73 39.39 1naq h TYR 103 CO 0.07 0.38 0.47 -0.07 -1.64 0.00 0.00 178.16 177.36 1naq h LEU 104 N 0.34 1.12 -1.56 2.82 3.38 -0.98 0.07 115.31 120.50 1naq h LEU 104 Ca 0.10 -0.11 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1naq h LEU 104 Cb 0.11 -0.29 -0.02 0.00 0.09 0.00 0.00 40.66 40.55 1naq h LEU 104 CO -0.01 0.91 0.26 0.28 0.09 0.00 0.00 178.44 179.97 1naq h SER 105 N 1.25 0.49 0.13 -0.43 0.02 -0.65 -2.65 113.55 111.70 1naq h SER 105 Ca 0.31 -0.02 -0.24 0.00 -0.84 0.00 0.00 61.79 61.00 1naq h SER 105 Cb 0.05 -0.12 0.01 0.00 0.14 0.00 0.00 62.40 62.48 1naq h SER 105 CO -0.05 0.37 -0.96 -0.25 -1.14 0.00 0.00 176.83 174.80 1naq h TRP 106 N 0.57 0.86 0.00 3.45 7.01 -0.52 -2.07 115.95 125.24 1naq h TRP 106 Ca 0.15 -0.45 -0.05 0.00 2.11 0.00 0.00 58.89 60.65 1naq h TRP 106 Cb -0.04 -0.10 -0.01 0.00 -2.10 0.00 0.00 29.16 26.91 1naq h TRP 106 CO 0.00 1.28 -0.23 1.37 -2.79 0.00 0.00 178.44 178.07 1naq h LEU 107 N 0.34 0.00 -0.04 0.65 8.10 -0.74 -0.71 115.31 122.91 1naq h LEU 107 Ca -0.10 0.00 -0.04 0.00 0.11 0.00 0.00 57.88 57.85 1naq h LEU 107 Cb 1.60 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 41.82 1naq h LEU 107 CO 0.18 0.23 -0.13 0.78 -4.11 0.00 0.00 178.44 175.38 1naq h ASN 108 N 0.00 0.18 -0.78 0.17 2.35 -1.42 -3.06 115.58 113.02 1naq h ASN 108 Ca -0.00 -0.64 0.07 0.00 -0.55 0.00 0.00 56.30 55.18 1naq h ASN 108 Cb 0.40 -0.05 -0.05 0.00 0.05 0.00 0.00 38.32 38.67 1naq h ASN 108 CO 0.03 0.79 0.51 0.00 -1.65 0.00 0.00 177.43 177.11 1naq h ALA 109 N 0.40 1.67 -0.77 -0.83 0.00 -1.24 -2.64 119.26 115.85 1naq h ALA 109 Ca -0.01 -0.02 0.08 0.00 0.00 0.00 0.00 54.91 54.97 1naq h ALA 109 Cb 0.77 -0.21 -0.05 0.00 0.00 0.00 0.00 17.79 18.31 1naq h ALA 109 CO 0.03 0.20 0.51 0.77 0.00 0.00 0.00 179.25 180.75 1naq h SER 110 N 0.82 0.66 -0.02 0.00 0.02 -1.02 -3.09 113.55 110.93 1naq h SER 110 Ca 0.34 0.01 0.00 0.00 -0.84 0.00 0.00 61.79 61.31 1naq h SER 110 Cb 0.29 -0.13 0.00 0.00 0.14 0.00 0.00 62.40 62.70 1naq h SER 110 CO -0.12 0.41 -0.29 0.18 -1.14 0.00 0.00 176.83 175.86 1naq n LEU 111 N -4.50 2.41 0.00 5.07 4.77 -1.00 -4.96 117.00 118.79 1naq n LEU 111 Ca 0.12 -0.85 0.00 0.00 -0.03 0.00 0.00 56.01 55.25 1naq n LEU 111 Cb 0.29 -0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.38 1naq n LEU 111 CO 0.33 0.43 0.00 -1.14 -1.33 0.00 0.00 177.39 175.67