#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1smt n ILE 21 N 0.00 1.95 -0.24 0.00 -5.35 -1.26 -4.68 119.36 109.77 1smt n ILE 21 Ca 0.00 -1.51 0.15 0.00 -0.27 0.00 0.00 62.75 61.12 1smt n ILE 21 Cb 0.00 -0.01 0.44 0.00 -1.74 0.00 0.00 39.64 38.33 1smt n ILE 21 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1smt h ALA 22 N 2.44 1.99 -0.26 -1.28 0.00 -2.08 -2.67 119.26 117.40 1smt h ALA 22 Ca 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 54.91 54.90 1smt h ALA 22 Cb 1.33 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 19.02 1smt h ALA 22 CO 0.20 -0.24 0.05 0.66 0.00 0.00 0.00 179.25 179.91 1smt h SER 23 N 0.55 0.41 0.00 0.00 4.64 -2.08 -3.05 113.55 114.03 1smt h SER 23 Ca 0.44 -0.25 0.00 0.00 -0.47 0.00 0.00 61.79 61.51 1smt h SER 23 Cb 0.88 -0.11 0.00 0.00 -0.31 0.00 0.00 62.40 62.86 1smt h SER 23 CO -0.18 0.55 0.00 -0.62 -0.87 0.00 0.00 176.83 175.71 1smt n GLU 24 N -4.69 0.68 -3.76 4.77 -0.58 -1.01 -4.82 120.64 111.24 1smt n GLU 24 Ca -0.03 0.00 -0.36 0.00 -0.42 0.00 0.00 57.16 56.35 1smt n GLU 24 Cb 0.20 -1.15 -0.07 0.00 -0.57 0.00 0.00 31.44 29.84 1smt n GLU 24 CO 0.00 0.00 0.00 -0.51 -0.48 0.00 0.00 177.13 176.14 1smt s LEU 25 N -1.31 4.25 -0.01 -4.62 1.43 -1.15 -5.09 118.68 112.19 1smt s LEU 25 Ca 0.10 0.30 0.05 0.00 -1.03 0.00 0.00 54.13 53.55 1smt s LEU 25 Cb 0.05 -2.10 -0.01 0.00 0.03 0.00 0.00 46.19 44.16 1smt s LEU 25 CO 0.08 0.23 -0.16 -1.10 0.23 0.00 0.00 176.35 175.62 1smt s GLN 26 N 0.03 1.30 0.69 1.70 -0.21 -1.26 -5.07 119.66 116.84 1smt s GLN 26 Ca 0.10 -0.62 -0.11 0.00 0.02 0.00 0.00 55.36 54.75 1smt s GLN 26 Cb -0.11 -1.27 0.00 0.00 1.00 0.00 0.00 33.01 32.63 1smt s GLN 26 CO -0.00 0.35 1.06 0.00 -2.12 0.00 0.00 175.29 174.57 1smt s ALA 27 N -0.44 2.77 0.58 6.09 0.00 -1.26 -5.01 121.76 124.49 1smt s ALA 27 Ca 0.06 -0.06 -0.20 0.00 0.00 0.00 0.00 51.96 51.77 1smt s ALA 27 Cb -0.07 -3.12 -0.04 0.00 0.00 0.00 0.00 23.12 19.90 1smt s ALA 27 CO -0.00 -1.12 1.26 0.96 0.00 0.00 0.00 175.76 176.85 1smt s ILE 28 N -3.14 2.41 0.49 0.00 -4.36 -1.26 -4.94 121.20 110.41 1smt s ILE 28 Ca 0.57 0.27 -0.23 0.00 -0.26 0.00 0.00 60.65 61.00 1smt s ILE 28 Cb -0.13 -3.12 -0.07 0.00 1.25 0.00 0.00 42.46 40.39 1smt s ILE 28 CO 0.54 -0.04 1.27 0.00 0.24 0.00 0.00 174.94 176.96 1smt n ALA 29 N -1.44 1.30 -0.21 2.27 0.00 -1.26 -4.75 120.51 116.43 1smt n ALA 29 Ca 0.13 0.18 0.13 0.00 0.00 0.00 0.00 53.44 53.87 1smt n ALA 29 Cb 0.48 -2.29 0.43 0.00 0.00 0.00 0.00 19.45 18.08 1smt n ALA 29 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.50 176.50 1smt h PRO 30 N 1.65 0.55 -0.22 0.00 0.13 -1.99 0.68 132.00 132.81 1smt h PRO 30 Ca -0.49 -0.03 -0.15 0.00 -0.87 0.00 0.00 66.00 64.46 1smt h PRO 30 Cb 1.31 -0.13 -0.01 0.00 0.13 0.00 0.00 31.00 32.30 1smt h PRO 30 CO 0.58 0.37 -0.48 1.05 -0.23 0.00 0.00 178.00 179.29 1smt h GLU 31 N 0.57 0.58 -0.23 0.86 9.09 -2.00 -1.28 114.58 122.18 1smt h GLU 31 Ca 0.39 -0.33 -0.17 0.00 0.05 0.00 0.00 59.36 59.30 1smt h GLU 31 Cb 0.71 0.02 -0.00 0.00 -1.65 0.00 0.00 28.75 27.83 1smt h GLU 31 CO -0.15 0.93 -0.55 0.28 0.05 0.00 0.00 179.01 179.57 1smt h VAL 32 N 0.46 1.30 -0.32 -1.06 2.07 -1.44 -2.71 116.25 114.55 1smt h VAL 32 Ca 0.02 -1.77 -0.05 0.00 0.82 0.00 0.00 66.70 65.72 1smt h VAL 32 Cb 1.00 1.72 -0.02 0.00 -1.52 0.00 0.00 31.29 32.47 1smt h VAL 32 CO 0.09 0.56 -0.02 0.00 0.02 0.00 0.00 177.57 178.23 1smt h ALA 33 N 0.85 1.38 -0.37 1.67 0.00 -0.76 -1.63 119.26 120.40 1smt h ALA 33 Ca 0.01 -0.20 -0.12 0.00 0.00 0.00 0.00 54.91 54.60 1smt h ALA 33 Cb 1.12 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.77 1smt h ALA 33 CO 0.11 0.43 -0.24 0.37 0.00 0.00 0.00 179.25 179.92 1smt h GLN 34 N 0.47 0.82 -0.41 0.00 5.75 -1.11 -1.41 115.11 119.22 1smt h GLN 34 Ca 0.10 -0.38 -0.03 0.00 -0.15 0.00 0.00 58.65 58.18 1smt h GLN 34 Cb 0.34 -0.01 -0.02 0.00 1.07 0.00 0.00 27.48 28.86 1smt h GLN 34 CO 0.01 1.02 0.12 0.77 -2.65 0.00 0.00 178.83 178.10 1smt h SER 35 N 0.61 0.60 -0.67 -0.69 0.02 -1.24 -1.87 113.55 110.32 1smt h SER 35 Ca 0.08 -0.21 -0.04 0.00 -0.84 0.00 0.00 61.79 60.78 1smt h SER 35 Cb 0.80 -0.16 -0.03 0.00 0.14 0.00 0.00 62.40 63.15 1smt h SER 35 CO 0.07 0.65 0.29 0.25 -1.14 0.00 0.00 176.83 176.94 1smt h LEU 36 N 0.52 0.93 -0.55 5.07 5.85 -1.28 -1.11 115.31 124.74 1smt h LEU 36 Ca 0.13 -0.13 -0.04 0.00 0.84 0.00 0.00 57.88 58.69 1smt h LEU 36 Cb 0.27 -0.24 -0.02 0.00 0.37 0.00 0.00 40.66 41.03 1smt h LEU 36 CO -0.00 0.82 0.21 0.00 -0.34 0.00 0.00 178.44 179.13 1smt h ALA 37 N 1.31 0.72 -0.26 1.25 0.00 -1.01 -2.08 119.26 119.18 1smt h ALA 37 Ca 0.24 -0.17 -0.08 0.00 0.00 0.00 0.00 54.91 54.89 1smt h ALA 37 Cb 0.18 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 1smt h ALA 37 CO -0.02 0.34 -0.20 0.93 0.00 0.00 0.00 179.25 180.30 1smt h GLU 38 N 0.75 0.48 -0.25 0.00 5.08 -0.93 -1.94 114.58 117.77 1smt h GLU 38 Ca 0.18 -0.16 -0.02 0.00 -1.00 0.00 0.00 59.36 58.37 1smt h GLU 38 Cb 0.22 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.42 1smt h GLU 38 CO -0.01 0.66 0.09 0.35 -1.00 0.00 0.00 179.01 179.10 1smt h PHE 39 N 0.43 0.39 -0.26 4.33 3.57 -0.84 -2.49 116.94 122.06 1smt h PHE 39 Ca 0.07 -0.03 -0.06 0.00 3.53 0.00 0.00 57.97 61.48 1smt h PHE 39 Cb 0.59 -0.11 -0.01 0.00 2.79 0.00 0.00 35.95 39.20 1smt h PHE 39 CO 0.02 0.41 -0.11 0.74 -2.23 0.00 0.00 178.31 177.14 1smt h PHE 40 N 0.25 0.45 -0.68 0.41 0.04 -1.17 -2.70 116.94 113.54 1smt h PHE 40 Ca 0.08 -0.06 -0.01 0.00 2.80 0.00 0.00 57.97 60.78 1smt h PHE 40 Cb 0.20 -0.12 -0.03 0.00 2.20 0.00 0.00 35.95 38.19 1smt h PHE 40 CO -0.00 0.53 0.39 0.00 -0.60 0.00 0.00 178.31 178.63 1smt h ALA 41 N 1.49 0.87 -0.04 2.45 0.00 -1.14 -1.56 119.26 121.32 1smt h ALA 41 Ca 0.08 -0.09 0.01 0.00 0.00 0.00 0.00 54.91 54.91 1smt h ALA 41 Cb 0.44 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 17.96 1smt h ALA 41 CO 0.03 0.36 0.03 0.28 0.00 0.00 0.00 179.25 179.95 1smt h VAL 42 N 0.93 0.98 0.00 0.00 2.07 -1.11 -1.26 116.25 117.85 1smt h VAL 42 Ca 0.24 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.76 1smt h VAL 42 Cb 0.00 0.98 0.00 0.00 -1.52 0.00 0.00 31.29 30.75 1smt h VAL 42 CO -0.04 0.00 -0.36 0.18 0.02 0.00 0.00 177.57 177.37 1smt n LEU 43 N -4.53 0.44 -2.88 2.57 4.77 -0.64 -4.35 117.00 112.39 1smt n LEU 43 Ca -0.02 0.23 -0.30 0.00 -0.03 0.00 0.00 56.01 55.89 1smt n LEU 43 Cb 0.13 -0.31 -0.08 0.00 -2.33 0.00 0.00 43.42 40.84 1smt n LEU 43 CO 0.34 0.03 2.78 0.00 -1.33 0.00 0.00 177.39 179.21 1smt n ALA 44 N -1.60 7.16 -3.62 -1.18 0.00 -0.48 -4.73 120.51 116.07 1smt n ALA 44 Ca 0.05 -2.99 -0.20 0.00 0.00 0.00 0.00 53.44 50.31 1smt n ALA 44 Cb 0.37 -3.00 -0.16 0.00 0.00 0.00 0.00 19.45 16.66 1smt n ALA 44 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1smt s ASP 45 N 2.04 1.29 0.23 0.00 -1.08 -1.26 -5.06 116.67 112.83 1smt s ASP 45 Ca 0.68 -0.03 -0.06 0.00 -0.52 0.00 0.00 52.55 52.63 1smt s ASP 45 Cb 0.23 0.13 0.39 0.00 -1.46 0.00 0.00 42.92 42.21 1smt s ASP 45 CO -0.04 -0.29 1.75 -0.65 0.52 0.00 0.00 175.17 176.46 1smt h PRO 46 N 8.38 0.47 -0.43 4.34 0.11 -1.98 -1.76 132.00 141.13 1smt h PRO 46 Ca -0.14 -0.03 -0.07 0.00 0.11 0.00 0.00 66.00 65.87 1smt h PRO 46 Cb 1.13 -0.11 -0.02 0.00 0.11 0.00 0.00 31.00 32.12 1smt h PRO 46 CO 0.21 0.31 -0.03 -0.91 -0.21 0.00 0.00 178.00 177.37 1smt h ASN 47 N 0.48 0.68 -0.27 -2.05 2.35 -1.97 -0.50 115.58 114.30 1smt h ASN 47 Ca 0.38 -0.16 -0.16 0.00 -0.55 0.00 0.00 56.30 55.80 1smt h ASN 47 Cb 0.51 -0.18 -0.01 0.00 0.05 0.00 0.00 38.32 38.69 1smt h ASN 47 CO -0.35 0.77 -0.42 0.03 -1.65 0.00 0.00 177.43 175.81 1smt h ARG 48 N 0.66 0.83 -0.55 0.81 3.08 -1.82 -2.73 114.38 114.65 1smt h ARG 48 Ca 0.13 -0.45 -0.06 0.00 0.07 0.00 0.00 59.98 59.67 1smt h ARG 48 Cb 0.45 0.02 -0.02 0.00 0.08 0.00 0.00 29.97 30.50 1smt h ARG 48 CO 0.02 1.08 0.10 -0.07 -1.07 0.00 0.00 179.97 180.03 1smt h LEU 49 N 0.67 0.87 -1.01 3.04 3.38 -0.89 0.52 115.31 121.88 1smt h LEU 49 Ca 0.05 -0.26 -0.03 0.00 0.09 0.00 0.00 57.88 57.73 1smt h LEU 49 Cb 0.99 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 41.48 1smt h LEU 49 CO 0.10 0.90 0.30 0.03 0.09 0.00 0.00 178.44 179.86 1smt h ARG 50 N 0.80 1.01 -0.23 1.13 3.08 -1.10 0.04 114.38 119.10 1smt h ARG 50 Ca 0.17 -0.15 -0.06 0.00 0.07 0.00 0.00 59.98 60.01 1smt h ARG 50 Cb 0.40 -0.18 -0.01 0.00 0.08 0.00 0.00 29.97 30.27 1smt h ARG 50 CO 0.01 0.80 -0.07 -0.07 -1.07 0.00 0.00 179.97 179.57 1smt h LEU 51 N 0.99 0.47 -1.06 3.04 3.38 -1.14 -3.05 115.31 117.95 1smt h LEU 51 Ca 0.24 -0.38 -0.03 0.00 0.09 0.00 0.00 57.88 57.81 1smt h LEU 51 Cb 0.15 -0.13 -0.03 0.00 0.09 0.00 0.00 40.66 40.74 1smt h LEU 51 CO -0.03 0.74 0.34 -0.07 0.09 0.00 0.00 178.44 179.51 1smt h LEU 52 N 0.19 0.91 -1.95 1.67 3.38 -0.61 -2.72 115.31 116.18 1smt h LEU 52 Ca 0.06 -0.10 0.02 0.00 0.09 0.00 0.00 57.88 57.95 1smt h LEU 52 Cb 0.54 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 41.05 1smt h LEU 52 CO 0.03 0.77 0.07 0.77 0.09 0.00 0.00 178.44 180.17 1smt h SER 53 N 1.00 0.06 0.08 -0.43 4.64 -0.89 0.58 113.55 118.58 1smt h SER 53 Ca 0.24 -0.00 -0.17 0.00 -0.47 0.00 0.00 61.79 61.39 1smt h SER 53 Cb 0.11 -0.01 0.02 0.00 -0.31 0.00 0.00 62.40 62.20 1smt h SER 53 CO -0.03 0.04 -0.71 -0.07 -0.87 0.00 0.00 176.83 175.19 1smt h LEU 54 N 0.07 0.49 -1.93 5.97 3.38 -1.41 -3.30 115.31 118.58 1smt h LEU 54 Ca 0.05 -0.86 -0.02 0.00 0.09 0.00 0.00 57.88 57.13 1smt h LEU 54 Cb 0.10 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 40.69 1smt h LEU 54 CO -0.01 1.31 -0.08 -0.07 0.09 0.00 0.00 178.44 179.68 1smt h LEU 55 N -0.25 0.00 -1.75 1.67 3.38 -1.14 -1.88 115.31 115.33 1smt h LEU 55 Ca -0.11 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.85 1smt h LEU 55 Cb 1.49 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 42.24 1smt h LEU 55 CO 0.14 0.08 -0.06 0.00 0.09 0.00 0.00 178.44 178.69 1smt h ALA 56 N 1.92 1.06 0.00 1.53 0.00 -0.98 -3.10 119.26 119.69 1smt h ALA 56 Ca -0.00 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1smt h ALA 56 Cb 0.35 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.13 1smt h ALA 56 CO 0.01 0.08 -1.28 0.54 0.00 0.00 0.00 179.25 178.60 1smt n ARG 57 N -3.25 1.17 -3.63 0.00 1.74 -0.74 -5.03 116.66 106.92 1smt n ARG 57 Ca -0.01 -0.08 -0.07 0.00 -0.77 0.00 0.00 57.85 56.92 1smt n ARG 57 Cb 0.27 -1.26 -0.06 0.00 -1.02 0.00 0.00 32.46 30.39 1smt n ARG 57 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 1smt s SER 58 N -3.12 -0.29 0.14 0.55 0.15 -1.02 -5.13 113.70 104.98 1smt s SER 58 Ca -0.02 0.50 -0.30 0.00 0.70 0.00 0.00 55.95 56.84 1smt s SER 58 Cb 0.09 0.49 -0.07 0.00 -1.71 0.00 0.00 66.02 64.83 1smt s SER 58 CO 0.56 -0.13 1.16 -1.83 1.20 0.00 0.00 173.24 174.19 1smt s GLU 59 N -0.15 4.51 0.09 5.44 -1.05 -1.26 -4.10 118.70 122.19 1smt s GLU 59 Ca 0.04 1.77 0.00 0.00 -0.15 0.00 0.00 54.97 56.63 1smt s GLU 59 Cb -0.04 -3.29 -0.04 0.00 -0.44 0.00 0.00 34.13 30.31 1smt s GLU 59 CO -0.08 -0.08 -0.03 -0.51 0.95 0.00 0.00 175.26 175.51 1smt s LEU 60 N 0.17 2.36 0.52 1.83 1.43 -0.78 -4.89 118.68 119.32 1smt s LEU 60 Ca 0.53 -1.05 -0.03 0.00 -1.03 0.00 0.00 54.13 52.56 1smt s LEU 60 Cb -0.30 0.09 0.00 0.00 0.03 0.00 0.00 46.19 46.01 1smt s LEU 60 CO 0.33 -0.57 0.79 0.00 0.23 0.00 0.00 176.35 177.13 1smt h VAL 62 N 0.12 1.05 -0.59 0.00 2.07 -1.98 -1.62 116.25 115.29 1smt h VAL 62 Ca -0.46 -0.23 -0.05 0.00 0.82 0.00 0.00 66.70 66.78 1smt h VAL 62 Cb 1.25 0.33 -0.03 0.00 -1.52 0.00 0.00 31.29 31.32 1smt h VAL 62 CO 0.59 0.12 0.15 1.23 0.02 0.00 0.00 177.57 179.68 1smt h GLY 63 N 0.66 0.97 0.75 2.17 0.00 -1.95 0.16 103.07 105.84 1smt h GLY 63 Ca 0.25 -0.57 -0.07 0.00 0.00 0.00 0.00 47.33 46.93 1smt h GLY 63 CO -0.07 0.53 -0.20 -0.55 0.00 0.00 0.00 176.54 176.25 1smt h ASP 64 N 0.87 0.42 -0.75 0.19 3.32 -1.71 -2.39 116.42 116.37 1smt h ASP 64 Ca 0.19 -0.52 -0.02 0.00 0.02 0.00 0.00 57.03 56.70 1smt h ASP 64 Cb 0.31 -0.12 -0.04 0.00 0.22 0.00 0.00 39.33 39.70 1smt h ASP 64 CO -0.00 0.86 0.41 -0.07 -1.72 0.00 0.00 179.24 178.72 1smt h LEU 65 N -0.01 0.94 -0.29 1.55 3.38 -1.17 -1.89 115.31 117.82 1smt h LEU 65 Ca 0.01 -0.10 -0.01 0.00 0.09 0.00 0.00 57.88 57.87 1smt h LEU 65 Cb 0.77 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.26 1smt h LEU 65 CO 0.05 0.77 0.13 0.00 0.09 0.00 0.00 178.44 179.48 1smt h ALA 66 N 1.21 0.37 -0.76 1.53 0.00 -0.97 -2.00 119.26 118.65 1smt h ALA 66 Ca 0.26 -0.10 -0.02 0.00 0.00 0.00 0.00 54.91 55.06 1smt h ALA 66 Cb 0.04 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 17.68 1smt h ALA 66 CO -0.04 -0.06 0.40 1.96 0.00 0.00 0.00 179.25 181.51 1smt h GLN 67 N 0.33 1.07 -0.52 0.00 4.20 -1.18 0.70 115.11 119.71 1smt h GLN 67 Ca 0.10 -0.13 -0.12 0.00 0.06 0.00 0.00 58.65 58.55 1smt h GLN 67 Cb 0.13 -0.20 -0.02 0.00 0.30 0.00 0.00 27.48 27.69 1smt h GLN 67 CO -0.01 0.80 -0.16 0.00 -0.67 0.00 0.00 178.83 178.79 1smt h ALA 68 N 1.21 0.72 0.00 3.87 0.00 -1.23 -3.15 119.26 120.67 1smt h ALA 68 Ca 0.27 -0.37 0.00 0.00 0.00 0.00 0.00 54.91 54.80 1smt h ALA 68 Cb 0.06 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 17.66 1smt h ALA 68 CO -0.04 0.67 -0.29 0.82 0.00 0.00 0.00 179.25 180.41 1smt h ILE 69 N 0.89 0.00 -1.18 0.00 1.08 -1.22 -3.48 117.51 113.60 1smt h ILE 69 Ca 0.13 -0.98 -0.05 0.00 -0.39 0.00 0.00 64.86 63.56 1smt h ILE 69 Cb 0.74 1.84 0.01 0.00 -3.07 0.00 0.00 36.82 36.34 1smt h ILE 69 CO 0.06 0.00 -0.08 0.61 -0.69 0.00 0.00 178.15 178.05 1smt n GLY 70 N 1.13 0.57 3.41 5.37 0.00 0.21 -5.07 105.19 110.82 1smt n GLY 70 Ca 0.03 -0.64 -0.22 0.00 0.00 0.00 0.00 46.02 45.19 1smt n GLY 70 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1smt s VAL 71 N -2.71 0.50 0.58 1.61 -7.23 -1.02 -5.05 120.40 107.07 1smt s VAL 71 Ca 0.05 -2.00 -0.16 0.00 -1.81 0.00 0.00 61.98 58.05 1smt s VAL 71 Cb -0.02 -2.47 -0.04 0.00 0.56 0.00 0.00 36.38 34.40 1smt s VAL 71 CO 0.06 0.00 1.06 -0.94 -0.31 0.00 0.00 175.10 174.97 1smt s SER 72 N -3.48 5.85 0.43 4.85 1.04 -1.26 -4.53 113.70 116.60 1smt s SER 72 Ca 0.31 1.84 0.11 0.00 0.48 0.00 0.00 55.95 58.69 1smt s SER 72 Cb 0.04 -2.54 0.93 0.00 0.10 0.00 0.00 66.02 64.55 1smt s SER 72 CO 0.17 -1.12 2.01 -0.33 0.98 0.00 0.00 173.24 174.95 1smt h GLU 73 N 0.61 0.24 -0.31 4.02 5.08 -1.93 -2.09 114.58 120.22 1smt h GLU 73 Ca -0.47 -0.03 0.01 0.00 -1.00 0.00 0.00 59.36 57.87 1smt h GLU 73 Cb 1.22 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 30.41 1smt h GLU 73 CO 0.58 0.27 0.18 1.03 -1.00 0.00 0.00 179.01 180.06 1smt h SER 74 N 0.24 0.29 -0.56 1.42 0.87 -1.96 -0.16 113.55 113.69 1smt h SER 74 Ca 0.06 0.00 -0.04 0.00 -1.23 0.00 0.00 61.79 60.58 1smt h SER 74 Cb 0.17 -0.06 -0.02 0.00 -0.44 0.00 0.00 62.40 62.05 1smt h SER 74 CO 0.00 0.21 0.17 0.00 -0.53 0.00 0.00 176.83 176.69 1smt h ALA 75 N 1.14 0.73 -0.55 6.23 0.00 -1.77 -2.55 119.26 122.48 1smt h ALA 75 Ca 0.12 -0.20 -0.02 0.00 0.00 0.00 0.00 54.91 54.81 1smt h ALA 75 Cb 0.00 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.55 1smt h ALA 75 CO -0.06 0.40 0.25 0.28 0.00 0.00 0.00 179.25 180.12 1smt h VAL 76 N 0.78 1.21 -0.68 0.00 2.07 -1.06 -2.51 116.25 116.07 1smt h VAL 76 Ca 0.18 -0.62 0.06 0.00 0.82 0.00 0.00 66.70 67.15 1smt h VAL 76 Cb 0.28 0.59 -0.06 0.00 -1.52 0.00 0.00 31.29 30.59 1smt h VAL 76 CO -0.01 0.24 0.37 0.28 0.02 0.00 0.00 177.57 178.48 1smt h SER 77 N 0.75 0.55 -0.12 0.57 0.02 -0.85 0.26 113.55 114.72 1smt h SER 77 Ca 0.19 0.03 0.02 0.00 -0.84 0.00 0.00 61.79 61.19 1smt h SER 77 Cb 0.15 -0.07 -0.02 0.00 0.14 0.00 0.00 62.40 62.60 1smt h SER 77 CO -0.02 0.35 0.00 0.45 -1.14 0.00 0.00 176.83 176.47 1smt h HIS 78 N 0.68 0.00 -0.76 3.45 3.86 -1.17 0.25 115.15 121.46 1smt h HIS 78 Ca 0.31 0.01 -0.05 0.00 -1.16 0.00 0.00 60.37 59.47 1smt h HIS 78 Cb 0.21 0.02 -0.03 0.00 1.06 0.00 0.00 27.41 28.66 1smt h HIS 78 CO -0.08 -0.01 0.28 1.96 0.86 0.00 0.00 177.93 180.94 1smt h GLN 79 N 0.05 1.15 -0.36 2.45 4.20 -1.05 -2.53 115.11 119.02 1smt h GLN 79 Ca 0.06 -0.22 -0.07 0.00 0.06 0.00 0.00 58.65 58.47 1smt h GLN 79 Cb 0.06 -0.18 -0.02 0.00 0.30 0.00 0.00 27.48 27.65 1smt h GLN 79 CO -0.09 0.95 -0.09 -0.07 -0.67 0.00 0.00 178.83 178.85 1smt h LEU 80 N 1.11 0.59 -0.77 1.46 3.38 -0.56 -1.95 115.31 118.58 1smt h LEU 80 Ca 0.25 -0.15 0.04 0.00 0.09 0.00 0.00 57.88 58.11 1smt h LEU 80 Cb 0.25 -0.16 -0.05 0.00 0.09 0.00 0.00 40.66 40.79 1smt h LEU 80 CO -0.02 0.72 0.48 -0.09 0.09 0.00 0.00 178.44 179.63 1smt h ARG 81 N 0.57 0.90 -0.15 1.13 2.43 -0.53 0.10 114.38 118.83 1smt h ARG 81 Ca 0.11 -0.05 -0.02 0.00 -0.81 0.00 0.00 59.98 59.20 1smt h ARG 81 Cb 0.49 -0.20 -0.01 0.00 -0.42 0.00 0.00 29.97 29.84 1smt h ARG 81 CO 0.03 0.59 0.01 1.03 -1.51 0.00 0.00 179.97 180.12 1smt h SER 82 N 0.92 0.26 -0.30 -3.80 0.87 -1.21 -2.51 113.55 107.78 1smt h SER 82 Ca 0.31 -0.30 -0.05 0.00 -1.23 0.00 0.00 61.79 60.53 1smt h SER 82 Cb 0.05 -0.07 -0.02 0.00 -0.44 0.00 0.00 62.40 61.92 1smt h SER 82 CO -0.13 0.49 0.05 -0.07 -0.53 0.00 0.00 176.83 176.64 1smt h LEU 83 N 0.02 0.55 -0.08 2.23 4.07 -0.89 -0.89 115.31 120.31 1smt h LEU 83 Ca 0.04 -0.10 -0.00 0.00 0.08 0.00 0.00 57.88 57.91 1smt h LEU 83 Cb 0.36 -0.14 -0.00 0.00 1.08 0.00 0.00 40.66 41.95 1smt h LEU 83 CO 0.01 0.59 0.04 -0.09 -1.08 0.00 0.00 178.44 177.90 1smt h ARG 84 N 0.57 0.12 -0.27 1.13 2.43 -0.68 0.32 114.38 118.00 1smt h ARG 84 Ca 0.13 -0.02 -0.08 0.00 -0.81 0.00 0.00 59.98 59.20 1smt h ARG 84 Cb 0.29 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.81 1smt h ARG 84 CO 0.00 0.21 -0.19 -0.91 -1.51 0.00 0.00 179.97 177.58 1smt h ASN 85 N 0.00 0.47 0.00 -3.80 2.35 -1.21 -1.88 115.58 111.51 1smt h ASN 85 Ca 0.03 -0.14 0.00 0.00 -0.55 0.00 0.00 56.30 55.64 1smt h ASN 85 Cb 0.13 -0.13 0.00 0.00 0.05 0.00 0.00 38.32 38.38 1smt h ASN 85 CO -0.00 0.67 0.00 0.18 -1.65 0.00 0.00 177.43 176.63 1smt n LEU 86 N -4.16 0.00 -2.62 1.61 4.77 -0.36 -4.88 117.00 111.35 1smt n LEU 86 Ca 0.00 0.00 -0.21 0.00 -0.03 0.00 0.00 56.01 55.77 1smt n LEU 86 Cb 0.36 0.00 0.01 0.00 -2.33 0.00 0.00 43.42 41.46 1smt n LEU 86 CO 0.41 0.00 -0.14 0.54 -1.33 0.00 0.00 177.39 176.87 1smt n ARG 87 N -0.91 -3.11 -0.05 3.23 1.74 -0.71 -4.90 116.66 111.95 1smt n ARG 87 Ca 0.16 0.95 -0.09 0.00 -0.77 0.00 0.00 57.85 58.10 1smt n ARG 87 Cb 0.08 -5.67 -0.15 0.00 -1.02 0.00 0.00 32.46 25.69 1smt n ARG 87 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 1smt n LEU 88 N -3.41 0.52 -4.20 0.55 4.77 0.06 -4.73 117.00 110.56 1smt n LEU 88 Ca -0.18 0.24 -0.13 0.00 -0.03 0.00 0.00 56.01 55.90 1smt n LEU 88 Cb 0.66 0.30 -0.10 0.00 -2.33 0.00 0.00 43.42 41.94 1smt n LEU 88 CO 0.37 0.44 -0.40 0.68 -1.33 0.00 0.00 177.39 177.14 1smt s VAL 89 N -2.55 0.96 0.30 4.08 -7.23 -1.13 -1.03 120.40 113.80 1smt s VAL 89 Ca -0.07 -1.90 0.06 0.00 -1.81 0.00 0.00 61.98 58.25 1smt s VAL 89 Cb 0.07 -1.66 -0.02 0.00 0.56 0.00 0.00 36.38 35.33 1smt s VAL 89 CO 0.83 -0.73 0.21 -1.54 -0.31 0.00 0.00 175.10 173.55 1smt n SER 90 N 0.06 -0.10 -3.89 4.85 3.41 -0.12 -4.36 113.62 113.48 1smt n SER 90 Ca -0.12 -2.85 -0.10 0.00 -0.26 0.00 0.00 58.87 55.54 1smt n SER 90 Cb 0.60 1.26 -0.05 0.00 -0.26 0.00 0.00 64.21 65.76 1smt n SER 90 CO 0.00 0.00 0.00 -0.72 -0.16 0.00 0.00 175.04 174.16 1smt s TYR 91 N -3.06 0.50 -0.08 7.33 -0.85 -1.26 -1.38 117.35 118.55 1smt s TYR 91 Ca 0.29 -0.85 -0.19 0.00 -0.52 0.00 0.00 57.07 55.80 1smt s TYR 91 Cb 0.01 0.12 0.04 0.00 0.38 0.00 0.00 41.96 42.52 1smt s TYR 91 CO 0.21 -1.00 0.45 -0.98 -1.52 0.00 0.00 175.55 172.70 1smt s ARG 92 N -3.85 0.72 -0.21 -3.49 1.70 -0.80 -4.99 118.95 108.03 1smt s ARG 92 Ca 0.24 0.19 -0.10 0.00 -0.47 0.00 0.00 55.73 55.60 1smt s ARG 92 Cb -0.00 0.33 -0.05 0.00 -0.57 0.00 0.00 34.95 34.67 1smt s ARG 92 CO 0.11 -0.18 0.12 0.15 -1.08 0.00 0.00 175.30 174.42 1smt s LYS 93 N -0.78 4.12 -0.62 3.89 3.01 -1.26 -1.31 119.74 126.79 1smt s LYS 93 Ca -0.09 -0.26 0.05 0.00 -1.01 0.00 0.00 55.97 54.66 1smt s LYS 93 Cb -0.03 -3.40 0.17 0.00 -1.01 0.00 0.00 37.83 33.55 1smt s LYS 93 CO 0.04 0.24 0.45 -1.14 0.51 0.00 0.00 175.35 175.46 1smt s GLN 94 N 0.52 2.00 5.48 1.68 0.74 -0.70 -5.02 119.66 124.37 1smt s GLN 94 Ca 0.07 -2.98 0.00 0.00 0.05 0.00 0.00 55.36 52.50 1smt s GLN 94 Cb -0.12 -2.83 0.00 0.00 1.10 0.00 0.00 33.01 31.17 1smt s GLN 94 CO -0.00 -1.32 0.00 0.41 -0.55 0.00 0.00 175.29 173.83 1smt n GLY 95 N 2.22 1.68 0.31 2.59 0.00 -1.26 -3.00 105.19 107.73 1smt n GLY 95 Ca 0.23 -0.13 0.12 0.00 0.00 0.00 0.00 46.02 46.24 1smt n GLY 95 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1smt n ARG 96 N 0.00 0.91 -4.38 1.61 1.85 -1.26 -4.96 116.66 110.44 1smt n ARG 96 Ca 0.00 -0.62 -0.26 0.00 -1.00 0.00 0.00 57.85 55.97 1smt n ARG 96 Cb 0.00 -1.49 -0.10 0.00 -1.05 0.00 0.00 32.46 29.82 1smt n ARG 96 CO 0.00 0.00 0.00 -1.01 -0.01 0.00 0.00 177.63 176.61 1smt s HIS 97 N -2.51 2.45 -0.23 2.89 3.76 -1.16 -5.11 115.29 115.36 1smt s HIS 97 Ca 0.22 -0.29 0.01 0.00 -0.15 0.00 0.00 55.06 54.85 1smt s HIS 97 Cb 0.19 -1.17 0.04 0.00 1.11 0.00 0.00 32.58 32.75 1smt s HIS 97 CO 0.54 0.56 -0.12 0.08 -0.85 0.00 0.00 174.74 174.95 1smt s VAL 98 N -1.90 2.36 -0.22 -0.90 1.01 -1.26 -1.71 120.40 117.77 1smt s VAL 98 Ca 0.25 -1.25 -0.09 0.00 0.00 0.00 0.00 61.98 60.89 1smt s VAL 98 Cb -0.07 -2.22 -0.04 0.00 0.00 0.00 0.00 36.38 34.04 1smt s VAL 98 CO 0.14 0.21 0.12 -0.31 0.00 0.00 0.00 175.10 175.25 1smt s TYR 99 N 1.23 3.25 0.17 5.22 1.51 -0.43 -4.25 117.35 124.06 1smt s TYR 99 Ca -0.02 0.07 -0.07 0.00 -1.01 0.00 0.00 57.07 56.04 1smt s TYR 99 Cb -0.17 -2.21 -0.06 0.00 -0.11 0.00 0.00 41.96 39.41 1smt s TYR 99 CO -0.07 0.02 0.45 0.71 -1.11 0.00 0.00 175.55 175.55 1smt s TYR 100 N 0.94 3.46 0.17 2.71 1.51 0.35 -1.90 117.35 124.60 1smt s TYR 100 Ca 0.06 0.70 -0.14 0.00 -1.01 0.00 0.00 57.07 56.68 1smt s TYR 100 Cb -0.13 -2.12 0.01 0.00 -0.11 0.00 0.00 41.96 39.61 1smt s TYR 100 CO 0.03 0.37 0.42 1.14 -1.11 0.00 0.00 175.55 176.40 1smt s GLN 101 N -2.67 1.26 0.41 -0.62 -2.07 -0.48 -1.87 119.66 113.61 1smt s GLN 101 Ca 0.43 -0.96 -0.25 0.00 -1.82 0.00 0.00 55.36 52.76 1smt s GLN 101 Cb -0.12 0.46 -0.08 0.00 -1.09 0.00 0.00 33.01 32.18 1smt s GLN 101 CO 0.23 -0.50 1.20 -0.51 -1.32 0.00 0.00 175.29 174.39 1smt s LEU 102 N -2.90 4.17 0.24 2.60 1.43 -1.26 -0.94 118.68 122.01 1smt s LEU 102 Ca 0.11 2.42 -0.05 0.00 -1.03 0.00 0.00 54.13 55.59 1smt s LEU 102 Cb 0.01 -4.03 0.44 0.00 0.03 0.00 0.00 46.19 42.64 1smt s LEU 102 CO -0.03 -0.77 1.73 -0.61 0.23 0.00 0.00 176.35 176.89 1smt h GLN 103 N 2.54 0.41 -3.02 1.70 5.75 -1.35 -3.42 115.11 117.71 1smt h GLN 103 Ca -0.49 -0.02 -0.03 0.00 -0.15 0.00 0.00 58.65 57.96 1smt h GLN 103 Cb 1.24 -0.09 0.00 0.00 1.07 0.00 0.00 27.48 29.70 1smt h GLN 103 CO 0.62 0.27 0.27 0.16 -2.65 0.00 0.00 178.83 177.50 1smt s ASP 104 N -5.34 0.03 0.44 -0.69 1.47 -1.26 -4.93 116.67 106.40 1smt s ASP 104 Ca -0.12 -1.17 0.24 0.00 1.18 0.00 0.00 52.55 52.67 1smt s ASP 104 Cb 0.20 0.86 0.93 0.00 -0.34 0.00 0.00 42.92 44.57 1smt s ASP 104 CO 0.76 -1.70 1.83 -0.74 0.68 0.00 0.00 175.17 176.00 1smt h HIS 105 N 2.00 0.00 -0.65 2.11 -0.00 -2.01 -2.95 115.15 113.65 1smt h HIS 105 Ca -0.33 0.00 -0.04 0.00 -0.00 0.00 0.00 60.37 60.01 1smt h HIS 105 Cb 1.25 0.00 -0.03 0.00 -0.00 0.00 0.00 27.41 28.63 1smt h HIS 105 CO 1.41 0.22 0.25 0.45 -0.00 0.00 0.00 177.93 180.27 1smt h HIS 106 N 0.00 0.97 -0.55 5.26 3.86 -1.98 0.86 115.15 123.57 1smt h HIS 106 Ca -0.00 -0.06 -0.06 0.00 -1.16 0.00 0.00 60.37 59.09 1smt h HIS 106 Cb 0.74 -0.29 -0.02 0.00 1.06 0.00 0.00 27.41 28.89 1smt h HIS 106 CO 0.00 0.75 0.12 0.82 0.86 0.00 0.00 177.93 180.48 1smt h ILE 107 N 0.94 1.25 -0.38 2.45 1.08 -1.93 0.16 117.51 121.07 1smt h ILE 107 Ca 0.22 -0.90 -0.03 0.00 -0.39 0.00 0.00 64.86 63.76 1smt h ILE 107 Cb 0.20 0.78 -0.02 0.00 -3.07 0.00 0.00 36.82 34.71 1smt h ILE 107 CO -0.02 0.33 0.11 0.58 -0.69 0.00 0.00 178.15 178.46 1smt h VAL 108 N 0.78 1.21 -0.23 1.67 2.07 -1.48 -1.74 116.25 118.54 1smt h VAL 108 Ca 0.17 -0.71 -0.01 0.00 0.82 0.00 0.00 66.70 66.97 1smt h VAL 108 Cb 0.36 0.97 -0.01 0.00 -1.52 0.00 0.00 31.29 31.08 1smt h VAL 108 CO 0.00 0.25 0.11 0.00 0.02 0.00 0.00 177.57 177.95 1smt h ALA 109 N 0.96 0.30 -0.03 1.67 0.00 -0.49 -1.57 119.26 120.10 1smt h ALA 109 Ca 0.12 -0.09 -0.09 0.00 0.00 0.00 0.00 54.91 54.85 1smt h ALA 109 Cb 0.26 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.95 1smt h ALA 109 CO -0.00 -0.14 -0.40 1.37 0.00 0.00 0.00 179.25 180.08 1smt h LEU 110 N 0.24 0.06 -0.10 0.00 8.10 -0.63 -1.52 115.31 121.46 1smt h LEU 110 Ca 0.08 -0.02 -0.02 0.00 0.11 0.00 0.00 57.88 58.03 1smt h LEU 110 Cb 0.12 -0.02 -0.00 0.00 -0.44 0.00 0.00 40.66 40.32 1smt h LEU 110 CO -0.01 0.46 -0.00 0.22 -4.11 0.00 0.00 178.44 174.99 1smt h TYR 111 N 0.05 0.20 -0.24 0.17 3.20 -1.06 -2.10 116.97 117.19 1smt h TYR 111 Ca 0.00 -0.04 -0.03 0.00 3.14 0.00 0.00 58.73 61.81 1smt h TYR 111 Cb 0.73 -0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.94 1smt h TYR 111 CO 0.00 0.44 0.04 1.96 -1.64 0.00 0.00 178.16 178.96 1smt h GLN 112 N -0.10 0.40 -0.98 1.82 1.08 -1.15 -2.31 115.11 113.87 1smt h GLN 112 Ca 0.03 -0.11 0.01 0.00 -1.45 0.00 0.00 58.65 57.13 1smt h GLN 112 Cb 0.36 -0.05 -0.05 0.00 -0.05 0.00 0.00 27.48 27.70 1smt h GLN 112 CO 0.01 0.53 0.65 -0.91 -0.95 0.00 0.00 178.83 178.16 1smt h ASN 113 N 0.21 1.12 -0.44 1.46 2.35 -1.30 0.68 115.58 119.66 1smt h ASN 113 Ca 0.07 -0.03 -0.09 0.00 -0.55 0.00 0.00 56.30 55.71 1smt h ASN 113 Cb 0.33 -0.28 -0.02 0.00 0.05 0.00 0.00 38.32 38.40 1smt h ASN 113 CO 0.00 0.81 -0.04 0.00 -1.65 0.00 0.00 177.43 176.55 1smt h ALA 114 N 1.36 0.99 -0.34 -0.83 0.00 -1.31 -1.34 119.26 117.79 1smt h ALA 114 Ca 0.36 -0.30 -0.07 0.00 0.00 0.00 0.00 54.91 54.91 1smt h ALA 114 Cb -0.14 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.44 1smt h ALA 114 CO -0.08 0.61 -0.05 1.25 0.00 0.00 0.00 179.25 180.98 1smt h LEU 115 N 0.80 0.64 -0.52 0.00 5.85 -0.79 -2.05 115.31 119.24 1smt h LEU 115 Ca 0.14 -0.34 -0.04 0.00 0.84 0.00 0.00 57.88 58.48 1smt h LEU 115 Cb 0.53 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 41.37 1smt h LEU 115 CO 0.03 0.83 0.16 0.44 -0.34 0.00 0.00 178.44 179.56 1smt h ASP 116 N 0.43 0.76 -0.38 1.25 3.32 -0.77 -2.50 116.42 118.53 1smt h ASP 116 Ca 0.09 -0.21 0.05 0.00 0.02 0.00 0.00 57.03 56.98 1smt h ASP 116 Cb 0.54 -0.20 -0.05 0.00 0.22 0.00 0.00 39.33 39.84 1smt h ASP 116 CO 0.03 0.77 0.11 -0.74 -1.72 0.00 0.00 179.24 177.68 1smt h HIS 117 N 0.72 0.18 -0.95 4.55 -0.00 -1.14 -0.35 115.15 118.16 1smt h HIS 117 Ca 0.17 0.02 0.04 0.00 -0.00 0.00 0.00 60.37 60.59 1smt h HIS 117 Cb 0.28 -0.03 -0.06 0.00 -0.00 0.00 0.00 27.41 27.61 1smt h HIS 117 CO 0.02 0.06 0.62 -0.07 -0.00 0.00 0.00 177.93 178.55 1smt h LEU 118 N 0.25 1.03 -0.40 0.26 3.38 -1.12 -2.84 115.31 115.87 1smt h LEU 118 Ca 0.18 -0.01 -0.18 0.00 0.09 0.00 0.00 57.88 57.96 1smt h LEU 118 Cb 0.18 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 40.69 1smt h LEU 118 CO -0.21 0.70 -0.75 1.56 0.09 0.00 0.00 178.44 179.83 1smt h GLN 119 N 1.20 0.35 -0.01 1.13 4.20 -0.95 -3.52 115.11 117.51 1smt h GLN 119 Ca 0.38 -0.30 0.00 0.00 0.06 0.00 0.00 58.65 58.79 1smt h GLN 119 Cb 0.01 0.07 0.00 0.00 0.30 0.00 0.00 27.48 27.85 1smt h GLN 119 CO -0.12 0.95 0.00 0.39 -0.67 0.00 0.00 178.83 179.38