#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r23 s GLN 26 N 0.00 0.83 0.92 3.23 -0.21 -1.26 -5.15 119.66 118.02 1r23 s GLN 26 Ca 0.00 -0.36 -0.12 0.00 0.02 0.00 0.00 55.36 54.89 1r23 s GLN 26 Cb 0.00 -0.80 0.14 0.00 1.00 0.00 0.00 33.01 33.35 1r23 s GLN 26 CO 0.00 0.22 1.12 0.00 -2.12 0.00 0.00 175.29 174.51 1r23 s ALA 27 N -0.24 1.64 0.72 6.09 0.00 -1.26 -4.98 121.76 123.73 1r23 s ALA 27 Ca 0.04 -0.44 -0.16 0.00 0.00 0.00 0.00 51.96 51.40 1r23 s ALA 27 Cb -0.04 -3.06 0.03 0.00 0.00 0.00 0.00 23.12 20.05 1r23 s ALA 27 CO -0.00 -2.35 1.24 0.96 0.00 0.00 0.00 175.76 175.61 1r23 s ILE 28 N -3.19 2.11 0.64 0.00 -4.36 -1.26 -4.92 121.20 110.22 1r23 s ILE 28 Ca 0.64 0.06 -0.18 0.00 -0.26 0.00 0.00 60.65 60.91 1r23 s ILE 28 Cb -0.16 -2.74 -0.03 0.00 1.25 0.00 0.00 42.46 40.79 1r23 s ILE 28 CO 0.54 -0.02 1.11 0.00 0.24 0.00 0.00 174.94 176.81 1r23 n ALA 29 N -2.58 0.56 0.12 2.27 0.00 -1.26 -4.76 120.51 114.86 1r23 n ALA 29 Ca 0.14 -0.02 0.07 0.00 0.00 0.00 0.00 53.44 53.64 1r23 n ALA 29 Cb 0.49 -2.20 0.55 0.00 0.00 0.00 0.00 19.45 18.29 1r23 n ALA 29 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.50 176.50 1r23 h PRO 30 N 0.41 0.24 0.00 0.00 0.13 -1.99 -1.59 132.00 129.19 1r23 h PRO 30 Ca -0.50 -0.01 -0.10 0.00 -0.87 0.00 0.00 66.00 64.52 1r23 h PRO 30 Cb 1.35 -0.05 -0.01 0.00 0.13 0.00 0.00 31.00 32.41 1r23 h PRO 30 CO 0.51 0.16 -0.49 1.05 -0.23 0.00 0.00 178.00 179.00 1r23 h GLU 31 N 0.25 0.00 -0.21 0.86 9.09 -1.99 -1.59 114.58 120.99 1r23 h GLU 31 Ca 0.09 0.00 -0.12 0.00 0.05 0.00 0.00 59.36 59.38 1r23 h GLU 31 Cb 0.08 0.00 -0.00 0.00 -1.65 0.00 0.00 28.75 27.18 1r23 h GLU 31 CO -0.02 0.49 -0.34 0.28 0.05 0.00 0.00 179.01 179.47 1r23 h VAL 32 N 0.00 1.33 -0.49 -1.06 2.07 -1.69 -0.80 116.25 115.60 1r23 h VAL 32 Ca -0.00 -1.56 -0.05 0.00 0.82 0.00 0.00 66.70 65.91 1r23 h VAL 32 Cb 1.24 1.81 -0.02 0.00 -1.52 0.00 0.00 31.29 32.80 1r23 h VAL 32 CO 0.06 0.48 0.10 0.00 0.02 0.00 0.00 177.57 178.23 1r23 h ALA 33 N 0.62 1.24 -0.34 1.67 0.00 -1.24 -0.78 119.26 120.43 1r23 h ALA 33 Ca 0.02 -0.21 -0.11 0.00 0.00 0.00 0.00 54.91 54.61 1r23 h ALA 33 Cb 0.93 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.51 1r23 h ALA 33 CO 0.08 0.52 -0.23 0.37 0.00 0.00 0.00 179.25 179.99 1r23 h GLN 34 N 0.73 0.76 -0.62 0.00 5.75 -1.11 -0.90 115.11 119.72 1r23 h GLN 34 Ca 0.16 -0.36 -0.09 0.00 -0.15 0.00 0.00 58.65 58.21 1r23 h GLN 34 Cb 0.31 -0.01 -0.02 0.00 1.07 0.00 0.00 27.48 28.83 1r23 h GLN 34 CO 0.00 0.98 0.04 0.77 -2.65 0.00 0.00 178.83 177.97 1r23 h SER 35 N 0.54 1.03 -0.55 -0.69 0.02 -0.86 -1.34 113.55 111.70 1r23 h SER 35 Ca 0.07 -0.27 -0.10 0.00 -0.84 0.00 0.00 61.79 60.65 1r23 h SER 35 Cb 0.78 -0.27 -0.02 0.00 0.14 0.00 0.00 62.40 63.03 1r23 h SER 35 CO 0.06 1.06 -0.04 0.25 -1.14 0.00 0.00 176.83 177.02 1r23 h LEU 36 N 0.98 1.00 -0.69 5.07 5.85 -1.08 -1.00 115.31 125.43 1r23 h LEU 36 Ca 0.18 -0.29 -0.04 0.00 0.84 0.00 0.00 57.88 58.56 1r23 h LEU 36 Cb 0.51 -0.27 -0.03 0.00 0.37 0.00 0.00 40.66 41.24 1r23 h LEU 36 CO 0.02 1.07 0.26 0.00 -0.34 0.00 0.00 178.44 179.45 1r23 h ALA 37 N 1.03 0.90 -0.14 1.25 0.00 -0.86 -0.84 119.26 120.61 1r23 h ALA 37 Ca 0.16 -0.19 -0.10 0.00 0.00 0.00 0.00 54.91 54.78 1r23 h ALA 37 Cb 0.58 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 1r23 h ALA 37 CO 0.04 0.54 -0.36 0.93 0.00 0.00 0.00 179.25 180.40 1r23 h GLU 38 N 1.00 0.28 -0.13 0.00 5.08 -1.03 -0.76 114.58 119.01 1r23 h GLU 38 Ca 0.23 -0.12 -0.02 0.00 -1.00 0.00 0.00 59.36 58.45 1r23 h GLU 38 Cb 0.24 -0.01 -0.00 0.00 0.50 0.00 0.00 28.75 29.47 1r23 h GLU 38 CO -0.02 0.61 0.01 0.35 -1.00 0.00 0.00 179.01 178.97 1r23 h PHE 39 N 0.24 0.24 0.00 4.33 3.57 -0.54 -1.93 116.94 122.86 1r23 h PHE 39 Ca 0.03 -0.04 -0.06 0.00 3.53 0.00 0.00 57.97 61.43 1r23 h PHE 39 Cb 0.75 -0.06 -0.01 0.00 2.79 0.00 0.00 35.95 39.42 1r23 h PHE 39 CO 0.02 0.43 -0.29 0.74 -2.23 0.00 0.00 178.31 176.98 1r23 h PHE 40 N -0.02 0.00 -0.60 0.41 0.04 -1.03 -2.62 116.94 113.13 1r23 h PHE 40 Ca 0.04 0.00 -0.03 0.00 2.80 0.00 0.00 57.97 60.78 1r23 h PHE 40 Cb 0.33 0.00 -0.03 0.00 2.20 0.00 0.00 35.95 38.45 1r23 h PHE 40 CO 0.02 0.29 0.24 0.00 -0.60 0.00 0.00 178.31 178.27 1r23 h ALA 41 N 1.71 0.77 0.00 2.45 0.00 -0.77 -1.92 119.26 121.50 1r23 h ALA 41 Ca -0.00 -0.16 -0.02 0.00 0.00 0.00 0.00 54.91 54.72 1r23 h ALA 41 Cb 0.53 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 18.08 1r23 h ALA 41 CO 0.04 0.38 -0.11 -0.39 0.00 0.00 0.00 179.25 179.17 1r23 h VAL 42 N 0.82 0.36 0.00 0.00 -1.51 -0.98 -1.84 116.25 113.10 1r23 h VAL 42 Ca 0.20 -0.68 0.00 0.00 -1.23 0.00 0.00 66.70 64.99 1r23 h VAL 42 Cb 0.19 1.50 0.00 0.00 -2.13 0.00 0.00 31.29 30.86 1r23 h VAL 42 CO -0.02 0.11 -0.23 -0.07 -1.23 0.00 0.00 177.57 176.14 1r23 h LEU 43 N 0.00 0.00 -4.74 4.19 3.38 -1.21 -3.36 115.31 113.57 1r23 h LEU 43 Ca -0.00 -0.05 -0.48 0.00 0.09 0.00 0.00 57.88 57.45 1r23 h LEU 43 Cb 0.49 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.24 1r23 h LEU 43 CO 0.01 0.02 2.35 0.00 0.09 0.00 0.00 178.44 180.92 1r23 n ALA 44 N -1.91 6.76 -3.61 1.53 0.00 -0.69 -4.69 120.51 117.90 1r23 n ALA 44 Ca 0.04 -2.76 -0.25 0.00 0.00 0.00 0.00 53.44 50.47 1r23 n ALA 44 Cb 0.47 -2.99 -0.17 0.00 0.00 0.00 0.00 19.45 16.76 1r23 n ALA 44 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1r23 s ASP 45 N 2.27 2.16 0.28 0.00 -1.08 -1.26 -5.04 116.67 114.01 1r23 s ASP 45 Ca 0.64 -0.52 0.02 0.00 -0.52 0.00 0.00 52.55 52.17 1r23 s ASP 45 Cb 0.21 -0.18 0.59 0.00 -1.46 0.00 0.00 42.92 42.08 1r23 s ASP 45 CO -0.04 -0.34 1.81 -0.65 0.52 0.00 0.00 175.17 176.48 1r23 h PRO 46 N 8.41 0.87 -0.41 4.34 0.11 -1.96 -0.93 132.00 142.42 1r23 h PRO 46 Ca -0.15 -0.05 -0.12 0.00 0.11 0.00 0.00 66.00 65.79 1r23 h PRO 46 Cb 1.15 -0.20 -0.01 0.00 0.11 0.00 0.00 31.00 32.05 1r23 h PRO 46 CO 0.28 0.57 -0.22 -0.91 -0.21 0.00 0.00 178.00 177.51 1r23 h ASN 47 N 0.89 0.91 -0.61 -2.05 2.35 -1.96 -1.57 115.58 113.54 1r23 h ASN 47 Ca 0.51 -0.41 -0.07 0.00 -0.55 0.00 0.00 56.30 55.78 1r23 h ASN 47 Cb 0.61 -0.25 -0.02 0.00 0.05 0.00 0.00 38.32 38.70 1r23 h ASN 47 CO -0.30 1.12 0.11 0.03 -1.65 0.00 0.00 177.43 176.73 1r23 h ARG 48 N 0.70 1.00 -0.22 0.81 3.08 -1.81 -2.62 114.38 115.32 1r23 h ARG 48 Ca 0.09 -0.26 -0.03 0.00 0.07 0.00 0.00 59.98 59.84 1r23 h ARG 48 Cb 0.79 -0.12 -0.01 0.00 0.08 0.00 0.00 29.97 30.70 1r23 h ARG 48 CO 0.06 0.94 -0.01 -0.07 -1.07 0.00 0.00 179.97 179.82 1r23 h LEU 49 N 0.91 0.30 -0.34 3.04 3.38 -0.99 0.85 115.31 122.46 1r23 h LEU 49 Ca 0.19 -0.04 -0.09 0.00 0.09 0.00 0.00 57.88 58.03 1r23 h LEU 49 Cb 0.41 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 41.07 1r23 h LEU 49 CO 0.01 0.36 -0.13 0.03 0.09 0.00 0.00 178.44 178.80 1r23 h ARG 50 N 0.32 0.70 -0.20 1.13 3.08 -0.98 0.47 114.38 118.89 1r23 h ARG 50 Ca 0.07 -0.29 -0.01 0.00 0.07 0.00 0.00 59.98 59.83 1r23 h ARG 50 Cb 0.23 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.25 1r23 h ARG 50 CO 0.01 0.89 0.10 -0.07 -1.07 0.00 0.00 179.97 179.82 1r23 h LEU 51 N 0.48 0.26 -1.46 3.04 3.38 -1.06 -2.63 115.31 117.31 1r23 h LEU 51 Ca 0.08 -0.12 -0.02 0.00 0.09 0.00 0.00 57.88 57.91 1r23 h LEU 51 Cb 0.66 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 41.32 1r23 h LEU 51 CO 0.04 0.30 0.13 -0.07 0.09 0.00 0.00 178.44 178.94 1r23 h LEU 52 N 0.20 0.44 -1.65 1.67 3.38 -0.71 -1.81 115.31 116.82 1r23 h LEU 52 Ca 0.07 -0.04 -0.03 0.00 0.09 0.00 0.00 57.88 57.96 1r23 h LEU 52 Cb 0.11 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 40.74 1r23 h LEU 52 CO -0.01 0.41 -0.13 0.77 0.09 0.00 0.00 178.44 179.57 1r23 h SER 53 N 0.49 0.05 0.00 -0.43 4.64 -0.54 0.21 113.55 117.97 1r23 h SER 53 Ca 0.12 -0.01 -0.00 0.00 -0.47 0.00 0.00 61.79 61.43 1r23 h SER 53 Cb 0.11 -0.01 0.00 0.00 -0.31 0.00 0.00 62.40 62.19 1r23 h SER 53 CO -0.01 0.19 -0.00 -0.07 -0.87 0.00 0.00 176.83 176.07 1r23 h LEU 54 N 0.05 -0.00 -2.19 5.97 3.38 -1.12 -3.27 115.31 118.15 1r23 h LEU 54 Ca 0.01 -0.84 -0.01 0.00 0.09 0.00 0.00 57.88 57.13 1r23 h LEU 54 Cb 0.27 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.02 1r23 h LEU 54 CO 0.02 0.84 -0.05 -0.07 0.09 0.00 0.00 178.44 179.26 1r23 h LEU 55 N -0.84 0.00 -2.45 1.67 3.38 -1.10 -0.86 115.31 115.12 1r23 h LEU 55 Ca -0.00 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.97 1r23 h LEU 55 Cb 0.84 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.59 1r23 h LEU 55 CO 0.00 0.05 -0.02 0.00 0.09 0.00 0.00 178.44 178.56 1r23 h ALA 56 N 1.95 1.10 0.00 1.53 0.00 -0.63 -2.63 119.26 120.58 1r23 h ALA 56 Ca -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1r23 h ALA 56 Cb 0.13 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.91 1r23 h ALA 56 CO 0.01 0.02 -1.75 0.54 0.00 0.00 0.00 179.25 178.07 1r23 n ARG 57 N -3.25 0.58 -3.63 0.00 1.74 -0.36 -5.03 116.66 106.72 1r23 n ARG 57 Ca -0.02 -0.15 -0.05 0.00 -0.77 0.00 0.00 57.85 56.85 1r23 n ARG 57 Cb 0.15 -1.42 -0.06 0.00 -1.02 0.00 0.00 32.46 30.11 1r23 n ARG 57 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 1r23 s SER 58 N -3.96 -0.19 0.58 0.55 0.15 -0.99 -5.13 113.70 104.70 1r23 s SER 58 Ca -0.06 0.31 -0.19 0.00 0.70 0.00 0.00 55.95 56.71 1r23 s SER 58 Cb 0.11 0.29 -0.04 0.00 -1.71 0.00 0.00 66.02 64.67 1r23 s SER 58 CO 0.74 -0.11 1.17 -1.83 1.20 0.00 0.00 173.24 174.41 1r23 s GLU 59 N -0.40 3.10 0.05 5.44 -1.05 -1.26 -3.95 118.70 120.62 1r23 s GLU 59 Ca 0.05 1.72 -0.09 0.00 -0.15 0.00 0.00 54.97 56.50 1r23 s GLU 59 Cb -0.03 -1.96 0.00 0.00 -0.44 0.00 0.00 34.13 31.70 1r23 s GLU 59 CO -0.08 -1.08 0.18 -0.51 0.95 0.00 0.00 175.26 174.72 1r23 s LEU 60 N -4.02 1.43 0.50 1.83 1.43 0.00 -4.89 118.68 114.97 1r23 s LEU 60 Ca 0.75 -0.43 -0.04 0.00 -1.03 0.00 0.00 54.13 53.38 1r23 s LEU 60 Cb -0.27 0.92 -0.01 0.00 0.03 0.00 0.00 46.19 46.85 1r23 s LEU 60 CO 0.31 -0.57 0.79 0.00 0.23 0.00 0.00 176.35 177.11 1r23 h VAL 62 N 0.15 0.79 -0.72 0.00 2.07 -1.98 -1.44 116.25 115.13 1r23 h VAL 62 Ca -0.46 -0.28 -0.03 0.00 0.82 0.00 0.00 66.70 66.75 1r23 h VAL 62 Cb 1.23 -0.08 -0.03 0.00 -1.52 0.00 0.00 31.29 30.89 1r23 h VAL 62 CO 0.60 0.15 0.35 1.23 0.02 0.00 0.00 177.57 179.92 1r23 h GLY 63 N 0.80 1.11 1.01 2.17 0.00 -1.94 -0.50 103.07 105.73 1r23 h GLY 63 Ca 0.53 -0.55 -0.06 0.00 0.00 0.00 0.00 47.33 47.25 1r23 h GLY 63 CO -0.30 0.52 0.13 -0.55 0.00 0.00 0.00 176.54 176.34 1r23 h ASP 64 N 1.00 0.89 -0.20 0.19 3.32 -1.65 -2.32 116.42 117.65 1r23 h ASP 64 Ca 0.25 -0.24 -0.06 0.00 0.02 0.00 0.00 57.03 56.99 1r23 h ASP 64 Cb 0.12 -0.24 -0.00 0.00 0.22 0.00 0.00 39.33 39.43 1r23 h ASP 64 CO -0.03 0.90 -0.13 -0.07 -1.72 0.00 0.00 179.24 178.20 1r23 h LEU 65 N 0.85 0.46 -0.80 1.55 3.38 -1.26 -1.64 115.31 117.84 1r23 h LEU 65 Ca 0.18 -0.43 0.06 0.00 0.09 0.00 0.00 57.88 57.78 1r23 h LEU 65 Cb 0.37 -0.13 -0.06 0.00 0.09 0.00 0.00 40.66 40.93 1r23 h LEU 65 CO 0.00 0.79 0.48 0.00 0.09 0.00 0.00 178.44 179.81 1r23 h ALA 66 N 0.68 1.09 -0.34 1.53 0.00 -1.05 0.26 119.26 121.42 1r23 h ALA 66 Ca 0.04 -0.00 -0.15 0.00 0.00 0.00 0.00 54.91 54.80 1r23 h ALA 66 Cb 0.63 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.22 1r23 h ALA 66 CO 0.04 0.21 -0.37 0.37 0.00 0.00 0.00 179.25 179.49 1r23 h GLN 67 N 0.88 0.84 -0.62 0.00 4.15 -1.40 0.18 115.11 119.15 1r23 h GLN 67 Ca 0.35 -0.46 -0.07 0.00 0.77 0.00 0.00 58.65 59.24 1r23 h GLN 67 Cb 0.17 0.02 -0.02 0.00 0.21 0.00 0.00 27.48 27.86 1r23 h GLN 67 CO -0.17 1.10 0.12 0.00 -1.93 0.00 0.00 178.83 177.94 1r23 h ALA 68 N 0.73 0.82 0.00 3.38 0.00 -0.65 -2.98 119.26 120.57 1r23 h ALA 68 Ca 0.05 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 54.71 1r23 h ALA 68 Cb 0.96 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.51 1r23 h ALA 68 CO 0.09 0.56 -0.26 0.82 0.00 0.00 0.00 179.25 180.46 1r23 h ILE 69 N 0.93 0.00 -1.30 0.00 1.08 -0.47 -3.48 117.51 114.27 1r23 h ILE 69 Ca 0.19 -0.87 -0.06 0.00 -0.39 0.00 0.00 64.86 63.73 1r23 h ILE 69 Cb 0.41 1.73 0.01 0.00 -3.07 0.00 0.00 36.82 35.90 1r23 h ILE 69 CO 0.01 0.00 -0.09 0.61 -0.69 0.00 0.00 178.15 177.99 1r23 n GLY 70 N 1.17 0.58 3.30 5.37 0.00 0.49 -5.06 105.19 111.04 1r23 n GLY 70 Ca 0.03 -0.61 -0.16 0.00 0.00 0.00 0.00 46.02 45.28 1r23 n GLY 70 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1r23 s VAL 71 N -2.76 0.68 0.60 1.61 -7.23 -0.27 -5.04 120.40 108.00 1r23 s VAL 71 Ca 0.06 -2.00 -0.17 0.00 -1.81 0.00 0.00 61.98 58.06 1r23 s VAL 71 Cb -0.03 -2.44 -0.03 0.00 0.56 0.00 0.00 36.38 34.44 1r23 s VAL 71 CO 0.07 -0.19 1.10 -0.94 -0.31 0.00 0.00 175.10 174.83 1r23 s SER 72 N -3.27 5.50 0.29 4.85 1.04 -1.26 -4.36 113.70 116.49 1r23 s SER 72 Ca 0.32 1.99 -0.02 0.00 0.48 0.00 0.00 55.95 58.72 1r23 s SER 72 Cb 0.07 -2.55 0.44 0.00 0.10 0.00 0.00 66.02 64.07 1r23 s SER 72 CO 0.10 -1.37 1.95 -0.33 0.98 0.00 0.00 173.24 174.57 1r23 h GLU 73 N 0.50 1.10 -0.75 4.02 5.08 -1.91 -1.87 114.58 120.75 1r23 h GLU 73 Ca -0.48 -0.07 0.02 0.00 -1.00 0.00 0.00 59.36 57.83 1r23 h GLU 73 Cb 1.24 -0.25 -0.04 0.00 0.50 0.00 0.00 28.75 30.20 1r23 h GLU 73 CO 0.56 0.73 0.49 1.03 -1.00 0.00 0.00 179.01 180.82 1r23 h SER 74 N 1.13 0.83 0.03 1.42 0.87 -1.96 0.15 113.55 116.03 1r23 h SER 74 Ca 0.33 -0.02 -0.00 0.00 -1.23 0.00 0.00 61.79 60.88 1r23 h SER 74 Cb -0.06 -0.20 0.00 0.00 -0.44 0.00 0.00 62.40 61.70 1r23 h SER 74 CO -0.09 0.59 -0.01 0.00 -0.53 0.00 0.00 176.83 176.79 1r23 h ALA 75 N 1.29 -0.04 -0.73 6.23 0.00 -1.74 -0.85 119.26 123.42 1r23 h ALA 75 Ca 0.28 -0.08 -0.03 0.00 0.00 0.00 0.00 54.91 55.08 1r23 h ALA 75 Cb -0.07 0.02 -0.03 0.00 0.00 0.00 0.00 17.79 17.70 1r23 h ALA 75 CO -0.08 -0.45 0.33 0.28 0.00 0.00 0.00 179.25 179.34 1r23 h VAL 76 N -0.19 1.24 -0.90 0.00 2.07 -1.15 0.50 116.25 117.83 1r23 h VAL 76 Ca -0.00 -0.71 0.01 0.00 0.82 0.00 0.00 66.70 66.81 1r23 h VAL 76 Cb 0.17 0.36 -0.04 0.00 -1.52 0.00 0.00 31.29 30.26 1r23 h VAL 76 CO 0.01 0.29 0.58 -1.28 0.02 0.00 0.00 177.57 177.19 1r23 h SER 77 N 1.03 1.04 -0.17 0.57 0.87 -0.55 0.37 113.55 116.71 1r23 h SER 77 Ca 0.25 -0.03 -0.03 0.00 -1.23 0.00 0.00 61.79 60.74 1r23 h SER 77 Cb 0.15 -0.26 -0.01 0.00 -0.44 0.00 0.00 62.40 61.85 1r23 h SER 77 CO -0.03 0.76 -0.02 -0.74 -0.53 0.00 0.00 176.83 176.27 1r23 h HIS 78 N 1.22 0.35 -0.56 2.24 6.17 -0.48 -1.34 115.15 122.74 1r23 h HIS 78 Ca 0.33 -0.07 0.00 0.00 0.71 0.00 0.00 60.37 61.34 1r23 h HIS 78 Cb -0.12 -0.09 -0.03 0.00 2.52 0.00 0.00 27.41 29.69 1r23 h HIS 78 CO 0.00 0.55 0.36 1.96 0.71 0.00 0.00 177.93 181.51 1r23 h GLN 79 N 0.04 0.75 -0.14 5.26 4.20 -0.24 -2.30 115.11 122.67 1r23 h GLN 79 Ca 0.05 -0.05 -0.14 0.00 0.06 0.00 0.00 58.65 58.57 1r23 h GLN 79 Cb 0.42 -0.17 -0.01 0.00 0.30 0.00 0.00 27.48 28.03 1r23 h GLN 79 CO 0.01 0.51 -0.49 -0.07 -0.67 0.00 0.00 178.83 178.12 1r23 h LEU 80 N 0.77 0.42 -0.61 1.46 3.38 -0.03 -2.59 115.31 118.10 1r23 h LEU 80 Ca 0.21 -0.21 0.02 0.00 0.09 0.00 0.00 57.88 57.99 1r23 h LEU 80 Cb -0.06 -0.12 -0.04 0.00 0.09 0.00 0.00 40.66 40.54 1r23 h LEU 80 CO -0.04 0.84 0.38 -0.09 0.09 0.00 0.00 178.44 179.62 1r23 h ARG 81 N 0.31 0.73 -0.47 1.13 2.43 -0.67 0.16 114.38 118.00 1r23 h ARG 81 Ca 0.01 -0.04 -0.05 0.00 -0.81 0.00 0.00 59.98 59.09 1r23 h ARG 81 Cb 0.98 -0.17 -0.02 0.00 -0.42 0.00 0.00 29.97 30.35 1r23 h ARG 81 CO 0.08 0.49 0.12 1.03 -1.51 0.00 0.00 179.97 180.18 1r23 h SER 82 N 0.76 0.71 -0.06 -3.80 0.87 -1.41 -1.48 113.55 109.15 1r23 h SER 82 Ca 0.24 -0.23 -0.05 0.00 -1.23 0.00 0.00 61.79 60.53 1r23 h SER 82 Cb 0.00 -0.19 -0.01 0.00 -0.44 0.00 0.00 62.40 61.76 1r23 h SER 82 CO -0.09 0.76 -0.08 -0.07 -0.53 0.00 0.00 176.83 176.81 1r23 h LEU 83 N 0.64 0.29 -0.07 2.23 3.38 -1.01 -0.65 115.31 120.13 1r23 h LEU 83 Ca 0.15 -0.06 -0.02 0.00 0.09 0.00 0.00 57.88 58.04 1r23 h LEU 83 Cb 0.32 -0.08 -0.00 0.00 0.09 0.00 0.00 40.66 40.99 1r23 h LEU 83 CO 0.00 0.42 -0.05 0.03 0.09 0.00 0.00 178.44 178.94 1r23 h ARG 84 N 0.30 0.15 -0.61 1.13 3.08 -0.35 0.02 114.38 118.10 1r23 h ARG 84 Ca 0.06 -0.07 0.02 0.00 0.07 0.00 0.00 59.98 60.06 1r23 h ARG 84 Cb 0.34 -0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.36 1r23 h ARG 84 CO 0.02 0.55 0.41 -0.91 -1.07 0.00 0.00 179.97 178.96 1r23 h ASN 85 N -0.26 0.66 0.00 7.04 2.35 -0.94 0.08 115.58 124.51 1r23 h ASN 85 Ca 0.01 -0.01 0.00 0.00 -0.55 0.00 0.00 56.30 55.75 1r23 h ASN 85 Cb 0.52 -0.16 0.00 0.00 0.05 0.00 0.00 38.32 38.73 1r23 h ASN 85 CO 0.01 0.47 0.00 0.18 -1.65 0.00 0.00 177.43 176.44 1r23 n LEU 86 N -4.45 0.00 -2.40 1.61 4.77 -0.28 -4.89 117.00 111.36 1r23 n LEU 86 Ca 0.07 0.00 -0.19 0.00 -0.03 0.00 0.00 56.01 55.85 1r23 n LEU 86 Cb 0.09 0.00 0.01 0.00 -2.33 0.00 0.00 43.42 41.19 1r23 n LEU 86 CO 0.35 0.00 -0.15 0.54 -1.33 0.00 0.00 177.39 176.81 1r23 n ARG 87 N -0.97 -2.69 -0.07 3.23 1.74 0.01 -4.89 116.66 113.02 1r23 n ARG 87 Ca 0.22 0.88 -0.10 0.00 -0.77 0.00 0.00 57.85 58.08 1r23 n ARG 87 Cb 0.10 -5.49 -0.15 0.00 -1.02 0.00 0.00 32.46 25.90 1r23 n ARG 87 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 1r23 n LEU 88 N -3.10 0.56 -4.18 0.55 4.77 -0.04 -4.70 117.00 110.86 1r23 n LEU 88 Ca -0.18 0.12 -0.15 0.00 -0.03 0.00 0.00 56.01 55.78 1r23 n LEU 88 Cb 0.65 0.25 -0.11 0.00 -2.33 0.00 0.00 43.42 41.88 1r23 n LEU 88 CO 0.33 0.51 -0.42 0.68 -1.33 0.00 0.00 177.39 177.16 1r23 s VAL 89 N -2.53 0.95 0.42 4.08 -7.23 -1.05 -0.46 120.40 114.58 1r23 s VAL 89 Ca -0.10 -1.62 0.04 0.00 -1.81 0.00 0.00 61.98 58.49 1r23 s VAL 89 Cb 0.07 -1.34 -0.02 0.00 0.56 0.00 0.00 36.38 35.65 1r23 s VAL 89 CO 0.81 -0.54 0.16 -1.54 -0.31 0.00 0.00 175.10 173.68 1r23 n SER 90 N 0.60 1.12 -4.11 4.85 3.41 0.59 -4.13 113.62 115.95 1r23 n SER 90 Ca -0.16 -3.26 -0.11 0.00 -0.26 0.00 0.00 58.87 55.08 1r23 n SER 90 Cb 0.57 1.12 -0.09 0.00 -0.26 0.00 0.00 64.21 65.55 1r23 n SER 90 CO 0.00 0.00 0.00 -0.72 -0.16 0.00 0.00 175.04 174.16 1r23 s TYR 91 N -3.17 0.82 0.19 7.33 1.13 -1.26 -1.06 117.35 121.34 1r23 s TYR 91 Ca 0.23 -1.13 -0.17 0.00 -1.41 0.00 0.00 57.07 54.59 1r23 s TYR 91 Cb 0.01 -0.33 0.03 0.00 -1.10 0.00 0.00 41.96 40.57 1r23 s TYR 91 CO 0.16 -0.69 0.51 -0.98 -2.51 0.00 0.00 175.55 172.04 1r23 s ARG 92 N -4.08 1.37 -0.21 -3.49 1.70 -0.16 -4.96 118.95 109.13 1r23 s ARG 92 Ca 0.29 -0.89 -0.06 0.00 -0.47 0.00 0.00 55.73 54.60 1r23 s ARG 92 Cb 0.05 0.51 -0.03 0.00 -0.57 0.00 0.00 34.95 34.91 1r23 s ARG 92 CO 0.07 -0.58 0.03 0.15 -1.08 0.00 0.00 175.30 173.89 1r23 s LYS 93 N -3.88 3.71 -0.33 3.89 1.02 -1.26 -1.64 119.74 121.26 1r23 s LYS 93 Ca 0.10 -0.47 -0.00 0.00 0.02 0.00 0.00 55.97 55.62 1r23 s LYS 93 Cb -0.01 -3.16 0.10 0.00 -0.52 0.00 0.00 37.83 34.25 1r23 s LYS 93 CO -0.03 0.04 0.11 -1.14 -0.92 0.00 0.00 175.35 173.41 1r23 s GLN 94 N 0.97 0.82 7.57 1.68 2.00 -0.49 -5.02 119.66 127.20 1r23 s GLN 94 Ca 0.03 -1.23 0.00 0.00 -2.00 0.00 0.00 55.36 52.16 1r23 s GLN 94 Cb -0.14 -2.10 0.00 0.00 0.80 0.00 0.00 33.01 31.56 1r23 s GLN 94 CO 0.02 -1.00 0.00 0.41 -0.50 0.00 0.00 175.29 174.22 1r23 n GLY 95 N 4.67 2.63 1.58 2.59 0.00 -1.26 -2.52 105.19 112.87 1r23 n GLY 95 Ca -0.00 -0.29 0.09 0.00 0.00 0.00 0.00 46.02 45.82 1r23 n GLY 95 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1r23 n ARG 96 N 12.86 3.67 -4.23 1.61 3.00 -1.26 -4.96 116.66 127.34 1r23 n ARG 96 Ca 0.00 -2.82 -0.19 0.00 -0.01 0.00 0.00 57.85 54.83 1r23 n ARG 96 Cb 0.00 -1.88 -0.11 0.00 0.00 0.00 0.00 32.46 30.46 1r23 n ARG 96 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.63 176.62 1r23 s HIS 97 N -1.82 1.41 -0.23 -1.55 3.76 -1.05 -5.12 115.29 110.69 1r23 s HIS 97 Ca 0.51 -0.52 -0.07 0.00 -0.15 0.00 0.00 55.06 54.83 1r23 s HIS 97 Cb 0.32 -0.75 -0.03 0.00 1.11 0.00 0.00 32.58 33.24 1r23 s HIS 97 CO 0.25 0.14 0.05 0.08 -0.85 0.00 0.00 174.74 174.41 1r23 s VAL 98 N -1.88 4.29 -0.07 -0.90 1.01 -1.26 -1.39 120.40 120.20 1r23 s VAL 98 Ca 0.07 -0.19 0.03 0.00 0.00 0.00 0.00 61.98 61.89 1r23 s VAL 98 Cb -0.06 -2.98 -0.02 0.00 0.00 0.00 0.00 36.38 33.31 1r23 s VAL 98 CO 0.03 0.38 -0.14 -0.31 0.00 0.00 0.00 175.10 175.06 1r23 s TYR 99 N 1.30 2.74 -0.02 5.22 2.02 -0.65 -4.30 117.35 123.66 1r23 s TYR 99 Ca 0.05 -0.26 -0.02 0.00 -0.37 0.00 0.00 57.07 56.46 1r23 s TYR 99 Cb -0.15 -1.69 -0.04 0.00 -0.40 0.00 0.00 41.96 39.69 1r23 s TYR 99 CO 0.03 0.10 0.14 0.71 -1.57 0.00 0.00 175.55 174.96 1r23 s TYR 100 N -0.47 3.46 0.18 2.71 1.51 0.67 -0.98 117.35 124.43 1r23 s TYR 100 Ca 0.06 0.32 -0.09 0.00 -1.01 0.00 0.00 57.07 56.35 1r23 s TYR 100 Cb -0.12 -1.81 -0.01 0.00 -0.11 0.00 0.00 41.96 39.91 1r23 s TYR 100 CO 0.02 0.62 0.30 1.14 -1.11 0.00 0.00 175.55 176.52 1r23 s GLN 101 N -1.78 1.21 0.39 -0.62 0.00 -0.23 -0.82 119.66 117.82 1r23 s GLN 101 Ca 0.25 -1.21 -0.27 0.00 -0.00 0.00 0.00 55.36 54.12 1r23 s GLN 101 Cb -0.12 0.38 -0.09 0.00 0.00 0.00 0.00 33.01 33.18 1r23 s GLN 101 CO 0.16 -0.45 1.34 -0.51 0.00 0.00 0.00 175.29 175.82 1r23 s LEU 102 N -2.99 4.28 0.23 2.60 1.43 -1.26 -0.30 118.68 122.67 1r23 s LEU 102 Ca 0.19 2.74 -0.07 0.00 -1.03 0.00 0.00 54.13 55.97 1r23 s LEU 102 Cb 0.03 -3.81 0.39 0.00 0.03 0.00 0.00 46.19 42.83 1r23 s LEU 102 CO 0.02 -0.80 1.71 -0.61 0.23 0.00 0.00 176.35 176.90 1r23 h GLN 103 N 2.88 0.32 -3.87 1.70 5.75 -1.03 -3.41 115.11 117.44 1r23 h GLN 103 Ca -0.50 -0.02 -0.20 0.00 -0.15 0.00 0.00 58.65 57.78 1r23 h GLN 103 Cb 1.24 -0.07 -0.07 0.00 1.07 0.00 0.00 27.48 29.65 1r23 h GLN 103 CO 0.63 0.21 -0.10 0.16 -2.65 0.00 0.00 178.83 177.08 1r23 s ASP 104 N -5.30 0.63 0.28 -0.69 1.47 -1.26 -4.88 116.67 106.92 1r23 s ASP 104 Ca -0.13 -1.36 0.25 0.00 1.18 0.00 0.00 52.55 52.49 1r23 s ASP 104 Cb 0.20 0.69 0.95 0.00 -0.34 0.00 0.00 42.92 44.41 1r23 s ASP 104 CO 0.75 -1.35 1.75 -0.74 0.68 0.00 0.00 175.17 176.26 1r23 h HIS 105 N 2.11 0.00 -0.51 2.11 -0.00 -2.01 -2.97 115.15 113.88 1r23 h HIS 105 Ca -0.29 0.00 -0.10 0.00 -0.00 0.00 0.00 60.37 59.98 1r23 h HIS 105 Cb 1.24 0.00 -0.02 0.00 -0.00 0.00 0.00 27.41 28.64 1r23 h HIS 105 CO 1.34 0.00 -0.09 0.45 -0.00 0.00 0.00 177.93 179.63 1r23 h HIS 106 N 0.00 1.07 -0.59 5.26 3.86 -1.99 -1.28 115.15 121.48 1r23 h HIS 106 Ca 0.00 -0.22 0.00 0.00 -1.16 0.00 0.00 60.37 58.99 1r23 h HIS 106 Cb 0.50 -0.26 -0.03 0.00 1.06 0.00 0.00 27.41 28.68 1r23 h HIS 106 CO 0.00 1.01 0.37 0.82 0.86 0.00 0.00 177.93 180.98 1r23 h ILE 107 N 0.82 1.17 0.28 2.45 1.08 -1.92 0.43 117.51 121.82 1r23 h ILE 107 Ca 0.13 -0.34 0.00 0.00 -0.39 0.00 0.00 64.86 64.26 1r23 h ILE 107 Cb 0.64 0.34 -0.03 0.00 -3.07 0.00 0.00 36.82 34.70 1r23 h ILE 107 CO 0.04 0.17 -0.36 0.58 -0.69 0.00 0.00 178.15 177.89 1r23 h VAL 108 N 0.79 0.26 -0.40 1.67 2.07 -1.53 -1.50 116.25 117.61 1r23 h VAL 108 Ca 0.21 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.74 1r23 h VAL 108 Cb -0.05 0.26 -0.02 0.00 -1.52 0.00 0.00 31.29 29.96 1r23 h VAL 108 CO -0.04 0.00 0.26 0.00 0.02 0.00 0.00 177.57 177.81 1r23 h ALA 109 N -0.20 0.51 -0.38 1.67 0.00 -0.89 -1.77 119.26 118.19 1r23 h ALA 109 Ca -0.01 -0.03 -0.09 0.00 0.00 0.00 0.00 54.91 54.78 1r23 h ALA 109 Cb 0.65 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.27 1r23 h ALA 109 CO -0.11 -0.03 -0.12 1.37 0.00 0.00 0.00 179.25 180.36 1r23 h LEU 110 N 0.54 0.66 0.59 0.00 8.10 -0.87 -0.37 115.31 123.96 1r23 h LEU 110 Ca 0.15 -0.19 -0.03 0.00 0.11 0.00 0.00 57.88 57.92 1r23 h LEU 110 Cb -0.05 -0.18 0.01 0.00 -0.44 0.00 0.00 40.66 40.00 1r23 h LEU 110 CO -0.03 0.81 -0.29 0.22 -4.11 0.00 0.00 178.44 175.05 1r23 h TYR 111 N 0.61 -0.74 -0.68 0.17 3.20 -1.03 -1.13 116.97 117.37 1r23 h TYR 111 Ca 0.11 -0.02 0.04 0.00 3.14 0.00 0.00 58.73 62.00 1r23 h TYR 111 Cb 0.56 0.24 -0.05 0.00 1.54 0.00 0.00 36.73 39.03 1r23 h TYR 111 CO 0.03 -0.44 0.42 1.96 -1.64 0.00 0.00 178.16 178.48 1r23 h GLN 112 N -0.84 0.78 -0.61 1.82 4.20 -1.21 -0.67 115.11 118.58 1r23 h GLN 112 Ca -0.08 -0.05 -0.09 0.00 0.06 0.00 0.00 58.65 58.50 1r23 h GLN 112 Cb 0.63 -0.18 -0.02 0.00 0.30 0.00 0.00 27.48 28.21 1r23 h GLN 112 CO 0.13 0.52 0.05 -0.91 -0.67 0.00 0.00 178.83 177.95 1r23 h ASN 113 N 0.81 1.02 -0.44 1.46 2.35 -1.02 0.12 115.58 119.88 1r23 h ASN 113 Ca 0.28 -0.28 -0.06 0.00 -0.55 0.00 0.00 56.30 55.69 1r23 h ASN 113 Cb 0.06 -0.27 -0.02 0.00 0.05 0.00 0.00 38.32 38.14 1r23 h ASN 113 CO -0.12 1.05 0.05 0.00 -1.65 0.00 0.00 177.43 176.76 1r23 h ALA 114 N 1.01 0.58 -0.04 -0.83 0.00 -0.89 -0.89 119.26 118.19 1r23 h ALA 114 Ca 0.18 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 54.85 1r23 h ALA 114 Cb 0.50 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 18.12 1r23 h ALA 114 CO 0.02 0.33 0.02 1.25 0.00 0.00 0.00 179.25 180.86 1r23 h LEU 115 N 0.59 0.06 -0.84 0.00 5.85 -0.90 -1.94 115.31 118.14 1r23 h LEU 115 Ca 0.13 -0.18 -0.01 0.00 0.84 0.00 0.00 57.88 58.66 1r23 h LEU 115 Cb 0.41 -0.02 -0.04 0.00 0.37 0.00 0.00 40.66 41.39 1r23 h LEU 115 CO 0.01 0.23 0.49 0.44 -0.34 0.00 0.00 178.44 179.26 1r23 h ASP 116 N -0.10 1.03 -0.66 1.25 3.32 -0.69 -0.78 116.42 119.78 1r23 h ASP 116 Ca 0.01 -0.08 0.01 0.00 0.02 0.00 0.00 57.03 57.00 1r23 h ASP 116 Cb 0.18 -0.26 -0.04 0.00 0.22 0.00 0.00 39.33 39.44 1r23 h ASP 116 CO -0.00 0.81 0.43 -0.74 -1.72 0.00 0.00 179.24 178.01 1r23 h HIS 117 N 1.16 0.80 -0.02 4.55 -0.00 -1.05 -1.89 115.15 118.71 1r23 h HIS 117 Ca 0.30 0.02 -0.11 0.00 -0.00 0.00 0.00 60.37 60.58 1r23 h HIS 117 Cb -0.01 -0.27 -0.01 0.00 -0.00 0.00 0.00 27.41 27.11 1r23 h HIS 117 CO 0.00 0.49 -0.50 -0.07 -0.00 0.00 0.00 177.93 177.85 1r23 h LEU 118 N 0.86 0.06 -0.67 0.26 3.38 -0.87 -2.08 115.31 116.25 1r23 h LEU 118 Ca 0.25 -0.03 -0.14 0.00 0.09 0.00 0.00 57.88 58.05 1r23 h LEU 118 Cb -0.06 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 40.66 1r23 h LEU 118 CO -0.07 0.56 -0.61 1.56 0.09 0.00 0.00 178.44 179.96 1r23 h GLN 119 N 0.05 0.18 0.08 1.13 4.20 -0.63 -3.28 115.11 116.83 1r23 h GLN 119 Ca -0.00 -0.13 -0.31 0.00 0.06 0.00 0.00 58.65 58.27 1r23 h GLN 119 Cb 0.91 0.02 -0.02 0.00 0.30 0.00 0.00 27.48 28.69 1r23 h GLN 119 CO 0.07 0.74 -1.68 1.05 -0.67 0.00 0.00 178.83 178.33 1r23 h GLU 120 N 0.13 0.17 0.00 1.46 4.11 -1.29 -3.51 114.58 115.66 1r23 h GLU 120 Ca -0.01 -0.30 0.00 0.00 0.07 0.00 0.00 59.36 59.12 1r23 h GLU 120 Cb 1.11 0.11 0.00 0.00 0.50 0.00 0.00 28.75 30.47 1r23 h GLU 120 CO 0.09 0.96 0.00 0.00 0.07 0.00 0.00 179.01 180.13