#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1smg s SER 2 N 0.00 0.18 -0.30 0.00 1.04 -1.26 -5.13 113.70 108.23 1smg s SER 2 Ca 0.00 -0.91 0.02 0.00 0.48 0.00 0.00 55.95 55.54 1smg s SER 2 Cb 0.00 0.35 0.09 0.00 0.10 0.00 0.00 66.02 66.55 1smg s SER 2 CO 0.00 -0.77 0.02 -0.04 0.98 0.00 0.00 173.24 173.42 1smg s MET 3 N -3.95 1.45 0.99 4.02 1.00 -1.26 -5.11 119.30 116.44 1smg s MET 3 Ca 0.14 -1.48 -0.11 0.00 0.00 0.00 0.00 55.69 54.24 1smg s MET 3 Cb 0.05 -2.81 0.18 0.00 0.00 0.00 0.00 34.83 32.26 1smg s MET 3 CO -0.04 -0.83 1.09 0.95 0.00 0.00 0.00 175.02 176.19 1smg s THR 4 N 1.16 2.25 0.24 2.05 -4.23 -1.26 -4.66 115.64 111.19 1smg s THR 4 Ca 0.05 0.08 -0.07 0.00 -1.18 0.00 0.00 61.69 60.57 1smg s THR 4 Cb -0.19 -2.24 0.24 0.00 1.34 0.00 0.00 72.50 71.65 1smg s THR 4 CO -0.11 -0.11 1.91 0.44 -0.54 0.00 0.00 174.62 176.22 1smg h ASP 5 N -2.02 1.12 -0.38 3.99 3.32 -1.99 0.21 116.42 120.66 1smg h ASP 5 Ca -0.51 -0.04 0.05 0.00 0.02 0.00 0.00 57.03 56.55 1smg h ASP 5 Cb 1.29 -0.28 -0.05 0.00 0.22 0.00 0.00 39.33 40.51 1smg h ASP 5 CO 0.48 0.82 0.10 0.06 -1.72 0.00 0.00 179.24 178.98 1smg h GLN 6 N 1.31 0.23 0.00 3.56 3.07 -2.00 0.10 115.11 121.38 1smg h GLN 6 Ca 0.35 -0.01 0.00 0.00 0.09 0.00 0.00 58.65 59.07 1smg h GLN 6 Cb -0.12 -0.05 0.00 0.00 0.08 0.00 0.00 27.48 27.39 1smg h GLN 6 CO -0.07 0.15 0.00 1.04 0.09 0.00 0.00 178.83 180.04 1smg n GLN 7 N -5.06 0.13 -0.06 0.06 6.02 -0.90 -2.43 117.38 115.13 1smg n GLN 7 Ca 0.02 0.15 -0.14 0.00 -0.01 0.00 0.00 57.00 57.02 1smg n GLN 7 Cb 0.16 -1.67 -0.06 0.00 1.02 0.00 0.00 30.24 29.69 1smg n GLN 7 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1smg h ALA 8 N 2.68 0.29 0.00 -1.58 0.00 0.20 -2.53 119.26 118.31 1smg h ALA 8 Ca 0.00 -0.41 -0.06 0.00 0.00 0.00 0.00 54.91 54.45 1smg h ALA 8 Cb 0.57 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 1smg h ALA 8 CO 0.00 0.31 -0.69 0.93 0.00 0.00 0.00 179.25 179.80 1smg h GLU 9 N 0.19 0.00 -0.25 0.00 5.08 -1.43 -3.18 114.58 114.99 1smg h GLU 9 Ca 0.01 0.00 -0.07 0.00 -1.00 0.00 0.00 59.36 58.31 1smg h GLU 9 Cb 0.88 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.13 1smg h GLU 9 CO 0.07 0.17 -0.12 0.00 -1.00 0.00 0.00 179.01 178.13 1smg h ALA 10 N 1.78 0.35 -0.21 3.43 0.00 -1.46 -2.30 119.26 120.85 1smg h ALA 10 Ca -0.03 -0.31 -0.12 0.00 0.00 0.00 0.00 54.91 54.45 1smg h ALA 10 Cb 1.20 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.89 1smg h ALA 10 CO 0.02 0.21 -0.39 -0.09 0.00 0.00 0.00 179.25 179.00 1smg h ARG 11 N 0.24 0.48 -0.11 0.00 2.43 -1.56 -1.73 114.38 114.14 1smg h ARG 11 Ca 0.06 -0.24 -0.06 0.00 -0.81 0.00 0.00 59.98 58.93 1smg h ARG 11 Cb 0.62 -0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.16 1smg h ARG 11 CO 0.04 0.80 -0.19 0.00 -1.51 0.00 0.00 179.97 179.10 1smg h ALA 12 N 1.18 1.48 0.16 2.80 0.00 -1.51 -2.81 119.26 120.55 1smg h ALA 12 Ca 0.04 -0.24 -0.30 0.00 0.00 0.00 0.00 54.91 54.41 1smg h ALA 12 Cb 0.86 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 18.59 1smg h ALA 12 CO 0.07 0.37 -1.39 0.35 0.00 0.00 0.00 179.25 178.65 1smg h PHE 13 N 0.17 0.60 -3.05 0.00 3.57 -1.11 -3.45 116.94 113.66 1smg h PHE 13 Ca 0.03 -0.44 -0.60 0.00 3.53 0.00 0.00 57.97 60.49 1smg h PHE 13 Cb 0.44 -0.02 -0.05 0.00 2.79 0.00 0.00 35.95 39.11 1smg h PHE 13 CO 0.01 1.38 -0.21 -0.51 -2.23 0.00 0.00 178.31 176.75 1smg s LEU 14 N -7.21 4.43 0.30 0.59 1.43 -0.68 -5.09 118.68 112.47 1smg s LEU 14 Ca -0.07 0.92 0.04 0.00 -1.03 0.00 0.00 54.13 53.99 1smg s LEU 14 Cb 0.06 -2.72 -0.02 0.00 0.03 0.00 0.00 46.19 43.54 1smg s LEU 14 CO 0.89 0.27 0.45 -0.44 0.23 0.00 0.00 176.35 177.76 1smg s SER 15 N -1.29 6.20 0.44 2.29 0.01 -1.26 -4.75 113.70 115.34 1smg s SER 15 Ca 0.27 0.13 0.24 0.00 1.31 0.00 0.00 55.95 57.89 1smg s SER 15 Cb -0.16 -1.74 1.24 0.00 0.21 0.00 0.00 66.02 65.57 1smg s SER 15 CO 0.15 -0.25 1.79 1.05 0.41 0.00 0.00 173.24 176.38 1smg h GLU 16 N 0.95 0.26 -0.43 12.44 4.11 -1.98 0.36 114.58 130.28 1smg h GLU 16 Ca -0.50 -0.02 -0.15 0.00 0.07 0.00 0.00 59.36 58.77 1smg h GLU 16 Cb 1.23 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 30.42 1smg h GLU 16 CO 0.59 0.17 -0.30 0.93 0.07 0.00 0.00 179.01 180.47 1smg h GLU 17 N 0.27 0.96 0.00 1.06 3.07 -1.99 -0.47 114.58 117.47 1smg h GLU 17 Ca 0.58 -0.46 -0.10 0.00 -0.50 0.00 0.00 59.36 58.88 1smg h GLU 17 Cb 1.72 -0.01 -0.01 0.00 -0.84 0.00 0.00 28.75 29.61 1smg h GLU 17 CO -0.21 1.12 -0.46 1.98 -1.40 0.00 0.00 179.01 180.05 1smg h MET 18 N 0.81 0.00 0.00 2.33 4.05 -0.69 -2.79 114.93 118.63 1smg h MET 18 Ca 0.09 0.00 -0.05 0.00 -0.28 0.00 0.00 59.70 59.46 1smg h MET 18 Cb 0.89 0.00 -0.01 0.00 -0.80 0.00 0.00 31.60 31.68 1smg h MET 18 CO 0.08 0.46 -0.66 0.82 0.23 0.00 0.00 176.91 177.84 1smg h ILE 19 N 0.00 0.25 -0.21 1.77 2.04 -1.06 -3.19 117.51 117.11 1smg h ILE 19 Ca -0.00 -1.41 -0.10 0.00 1.00 0.00 0.00 64.86 64.35 1smg h ILE 19 Cb 0.82 1.93 -0.01 0.00 -0.74 0.00 0.00 36.82 38.81 1smg h ILE 19 CO 0.06 0.14 -0.29 0.00 0.00 0.00 0.00 178.15 178.06 1smg h ALA 20 N 1.80 1.11 0.04 1.87 0.00 -0.80 -1.78 119.26 121.50 1smg h ALA 20 Ca -0.03 -0.36 -0.08 0.00 0.00 0.00 0.00 54.91 54.44 1smg h ALA 20 Cb 1.17 -0.11 0.01 0.00 0.00 0.00 0.00 17.79 18.86 1smg h ALA 20 CO 0.02 0.56 -0.34 0.93 0.00 0.00 0.00 179.25 180.42 1smg h GLU 21 N 0.36 0.16 -0.80 0.00 5.08 -1.62 -3.29 114.58 114.48 1smg h GLU 21 Ca 0.05 -0.22 0.06 0.00 -1.00 0.00 0.00 59.36 58.25 1smg h GLU 21 Cb 0.70 0.08 -0.05 0.00 0.50 0.00 0.00 28.75 29.97 1smg h GLU 21 CO 0.05 1.03 0.53 0.74 -1.00 0.00 0.00 179.01 180.36 1smg h PHE 22 N -0.60 0.89 -0.32 4.33 0.04 -1.53 -0.44 116.94 119.31 1smg h PHE 22 Ca -0.05 0.02 0.08 0.00 2.80 0.00 0.00 57.97 60.82 1smg h PHE 22 Cb 1.18 -0.29 -0.01 0.00 2.20 0.00 0.00 35.95 39.02 1smg h PHE 22 CO 0.21 0.47 0.22 -0.22 -0.60 0.00 0.00 178.31 178.39 1smg h LYS 23 N 0.88 0.09 -0.29 1.51 1.63 -1.39 -0.62 116.57 118.38 1smg h LYS 23 Ca 0.35 -0.01 -0.15 0.00 -0.85 0.00 0.00 60.65 59.99 1smg h LYS 23 Cb 0.23 -0.02 -0.01 0.00 -0.60 0.00 0.00 32.23 31.83 1smg h LYS 23 CO -0.12 0.06 -0.44 0.00 -3.45 0.00 0.00 179.45 175.49 1smg h ALA 24 N 1.84 0.67 0.00 5.00 0.00 -1.15 -2.91 119.26 122.71 1smg h ALA 24 Ca 0.15 -0.47 -0.05 0.00 0.00 0.00 0.00 54.91 54.54 1smg h ALA 24 Cb 0.48 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 1smg h ALA 24 CO -0.01 0.67 -0.23 0.00 0.00 0.00 0.00 179.25 179.68 1smg h ALA 25 N 0.91 0.89 0.32 0.00 0.00 -1.13 -3.27 119.26 116.98 1smg h ALA 25 Ca 0.04 -0.21 -0.01 0.00 0.00 0.00 0.00 54.91 54.73 1smg h ALA 25 Cb 1.00 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.75 1smg h ALA 25 CO 0.10 0.28 -0.19 0.35 0.00 0.00 0.00 179.25 179.78 1smg h PHE 26 N 0.00 -0.52 0.00 0.00 3.57 -0.97 -1.49 116.94 117.53 1smg h PHE 26 Ca -0.00 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.49 1smg h PHE 26 Cb 1.03 0.18 0.00 0.00 2.79 0.00 0.00 35.95 39.95 1smg h PHE 26 CO 0.00 -0.29 0.24 0.22 -2.23 0.00 0.00 178.31 176.24 1smg h ASP 27 N -0.48 0.00 -0.61 0.41 1.82 -1.68 -0.24 116.42 115.64 1smg h ASP 27 Ca -0.04 0.00 -0.07 0.00 -0.39 0.00 0.00 57.03 56.53 1smg h ASP 27 Cb 0.38 0.00 -0.02 0.00 0.68 0.00 0.00 39.33 40.37 1smg h ASP 27 CO 0.05 0.00 0.10 -0.03 -1.61 0.00 0.00 179.24 177.75 1smg h MET 28 N 0.00 1.01 -0.22 0.28 4.05 -1.32 -2.14 114.93 116.59 1smg h MET 28 Ca 0.00 -0.27 0.00 0.00 -0.28 0.00 0.00 59.70 59.15 1smg h MET 28 Cb 0.47 -0.12 0.00 0.00 -0.80 0.00 0.00 31.60 31.15 1smg h MET 28 CO 0.00 0.95 0.00 1.19 0.23 0.00 0.00 176.91 179.28 1smg n PHE 29 N -4.29 0.28 -3.07 1.39 3.72 -0.11 -4.76 117.46 110.62 1smg n PHE 29 Ca 0.03 -0.14 -0.43 0.00 -0.05 0.00 0.00 57.45 56.86 1smg n PHE 29 Cb 0.28 0.00 -0.06 0.00 -0.94 0.00 0.00 39.48 38.76 1smg n PHE 29 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 176.76 176.20 1smg s ASP 30 N -1.41 6.27 0.05 4.37 1.11 -0.81 -4.82 116.67 121.43 1smg s ASP 30 Ca 0.30 -0.68 -0.34 0.00 0.18 0.00 0.00 52.55 52.01 1smg s ASP 30 Cb 0.16 -2.33 -0.19 0.00 1.07 0.00 0.00 42.92 41.63 1smg s ASP 30 CO 0.23 -0.95 1.47 0.00 1.18 0.00 0.00 175.17 177.11 1smg h ALA 31 N 9.05 -1.30 0.00 5.23 0.00 -1.85 -3.13 119.26 127.26 1smg h ALA 31 Ca -0.27 -0.27 -0.15 0.00 0.00 0.00 0.00 54.91 54.23 1smg h ALA 31 Cb 1.09 0.48 -0.02 0.00 0.00 0.00 0.00 17.79 19.33 1smg h ALA 31 CO 0.98 -1.21 -0.70 -0.44 0.00 0.00 0.00 179.25 177.89 1smg h ASP 32 N -1.26 0.00 -0.93 0.00 3.32 -1.96 -3.48 116.42 112.11 1smg h ASP 32 Ca -0.13 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.92 1smg h ASP 32 Cb 0.94 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.49 1smg h ASP 32 CO 0.21 0.70 0.00 0.61 -1.72 0.00 0.00 179.24 179.03 1smg n GLY 33 N 0.93 0.64 0.00 2.75 0.00 -1.18 -4.99 105.19 103.34 1smg n GLY 33 Ca 0.00 -0.31 0.10 0.00 0.00 0.00 0.00 46.02 45.82 1smg n GLY 33 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1smg n GLY 34 N -0.46 -1.00 0.34 -0.02 0.00 -1.26 -4.97 105.19 97.81 1smg n GLY 34 Ca 0.00 -0.57 0.00 0.00 0.00 0.00 0.00 46.02 45.45 1smg n GLY 34 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1smg n GLY 35 N 1.40 1.30 2.87 -0.02 0.00 -1.26 -5.07 105.19 104.41 1smg n GLY 35 Ca 0.01 -0.15 -0.12 0.00 0.00 0.00 0.00 46.02 45.75 1smg n GLY 35 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1smg s ASP 36 N -2.20 0.62 -0.21 1.61 1.01 -1.26 -3.33 116.67 112.91 1smg s ASP 36 Ca 0.00 0.10 -0.08 0.00 0.71 0.00 0.00 52.55 53.28 1smg s ASP 36 Cb 0.00 0.86 -0.04 0.00 1.01 0.00 0.00 42.92 44.75 1smg s ASP 36 CO 0.00 -0.31 0.07 0.27 0.21 0.00 0.00 175.17 175.42 1smg s ILE 37 N 2.47 4.67 0.58 0.77 -4.36 -0.31 -4.84 121.20 120.18 1smg s ILE 37 Ca 0.10 -0.07 -0.20 0.00 -0.26 0.00 0.00 60.65 60.23 1smg s ILE 37 Cb -0.15 -3.14 -0.04 0.00 1.25 0.00 0.00 42.46 40.38 1smg s ILE 37 CO -0.14 0.41 1.27 -0.44 0.24 0.00 0.00 174.94 176.27 1smg s SER 38 N 0.85 5.16 0.23 4.36 0.01 -1.26 -1.63 113.70 121.42 1smg s SER 38 Ca 0.04 2.54 0.16 0.00 1.31 0.00 0.00 55.95 60.00 1smg s SER 38 Cb -0.14 -2.61 0.85 0.00 0.21 0.00 0.00 66.02 64.33 1smg s SER 38 CO 0.02 -1.62 1.49 0.35 0.41 0.00 0.00 173.24 173.89 1smg n THR 39 N -1.41 1.28 -0.15 1.44 -2.24 -1.26 -1.11 114.28 110.83 1smg n THR 39 Ca 0.13 0.64 -0.06 0.00 -2.27 0.00 0.00 64.05 62.49 1smg n THR 39 Cb 0.48 -1.64 0.11 0.00 -2.10 0.00 0.00 70.33 67.18 1smg n THR 39 CO 0.00 0.00 0.00 0.50 -0.57 0.00 0.00 175.07 175.00 1smg h LYS 40 N 0.00 0.91 0.00 -0.78 3.64 -1.93 -2.38 116.57 116.03 1smg h LYS 40 Ca 0.00 -0.26 0.00 0.00 -1.27 0.00 0.00 60.65 59.12 1smg h LYS 40 Cb 0.02 -0.10 0.00 0.00 -0.41 0.00 0.00 32.23 31.75 1smg h LYS 40 CO 0.00 0.90 -0.69 0.00 -2.27 0.00 0.00 179.45 177.39 1smg n ALA 41 N -2.48 2.99 0.01 5.00 0.00 -0.27 -4.16 120.51 121.61 1smg n ALA 41 Ca 0.03 -0.27 -0.10 0.00 0.00 0.00 0.00 53.44 53.10 1smg n ALA 41 Cb 0.32 -1.14 -0.03 0.00 0.00 0.00 0.00 19.45 18.59 1smg n ALA 41 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1smg h LEU 42 N 0.00 -0.76 -1.86 0.00 -0.00 -0.99 0.15 115.31 111.85 1smg h LEU 42 Ca 0.00 0.12 0.29 0.00 -0.00 0.00 0.00 57.88 58.29 1smg h LEU 42 Cb 0.74 0.33 -0.05 0.00 -0.00 0.00 0.00 40.66 41.68 1smg h LEU 42 CO 0.00 -0.30 0.73 1.23 -0.00 0.00 0.00 178.44 180.10 1smg h GLY 43 N -0.32 0.25 0.50 0.83 0.00 -1.72 0.82 103.07 103.43 1smg h GLY 43 Ca 0.09 -0.05 -0.00 0.00 0.00 0.00 0.00 47.33 47.38 1smg h GLY 43 CO -0.30 -0.02 -0.00 -0.84 0.00 0.00 0.00 176.54 175.38 1smg h THR 44 N 0.09 1.39 0.07 4.70 2.02 -0.96 -2.87 112.91 117.35 1smg h THR 44 Ca 0.51 -1.16 0.00 0.00 0.77 0.00 0.00 66.41 66.53 1smg h THR 44 Cb 1.87 2.18 -0.02 0.00 -1.74 0.00 0.00 68.15 70.44 1smg h THR 44 CO -0.06 0.30 -0.22 0.58 0.37 0.00 0.00 175.52 176.49 1smg h VAL 45 N -0.50 0.00 -0.61 3.16 2.07 -0.15 0.15 116.25 120.36 1smg h VAL 45 Ca -0.00 0.00 0.18 0.00 0.82 0.00 0.00 66.70 67.70 1smg h VAL 45 Cb 0.50 0.00 -0.02 0.00 -1.52 0.00 0.00 31.29 30.24 1smg h VAL 45 CO 0.00 0.00 0.82 0.24 0.02 0.00 0.00 177.57 178.65 1smg h MET 46 N -0.32 0.00 -0.01 1.57 2.86 -1.54 0.28 114.93 117.77 1smg h MET 46 Ca -0.01 0.00 -0.04 0.00 -2.06 0.00 0.00 59.70 57.59 1smg h MET 46 Cb 0.32 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.98 1smg h MET 46 CO -0.10 0.00 -0.15 -0.09 1.06 0.00 0.00 176.91 177.62 1smg h ARG 47 N 0.00 0.12 0.00 1.72 2.43 -0.51 -3.02 114.38 115.12 1smg h ARG 47 Ca 0.29 -0.12 0.00 0.00 -0.81 0.00 0.00 59.98 59.35 1smg h ARG 47 Cb 1.94 0.03 0.00 0.00 -0.42 0.00 0.00 29.97 31.52 1smg h ARG 47 CO -0.00 0.85 0.00 0.00 -1.51 0.00 0.00 179.97 179.31 1smg h MET 48 N -0.57 0.00 0.00 0.20 -0.00 0.51 -3.35 114.93 111.72 1smg h MET 48 Ca -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.68 1smg h MET 48 Cb 0.90 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.50 1smg h MET 48 CO 0.03 0.00 0.00 1.28 -0.00 0.00 0.00 176.91 178.22 1smg n LEU 49 N -2.59 1.51 0.03 -0.10 4.77 -0.34 -5.04 117.00 115.24 1smg n LEU 49 Ca 0.02 0.27 0.00 0.00 -0.03 0.00 0.00 56.01 56.28 1smg n LEU 49 Cb 0.31 -0.22 0.00 0.00 -2.33 0.00 0.00 43.42 41.18 1smg n LEU 49 CO 0.25 -0.22 0.00 0.61 -1.33 0.00 0.00 177.39 176.70 1smg n GLY 50 N 1.94 -0.84 3.70 -0.72 0.00 -1.14 -5.10 105.19 103.02 1smg n GLY 50 Ca 0.00 0.28 -0.42 0.00 0.00 0.00 0.00 46.02 45.88 1smg n GLY 50 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1smg s GLN 51 N -2.00 4.16 -0.58 1.61 -0.21 -1.24 -4.94 119.66 116.46 1smg s GLN 51 Ca 0.00 2.49 0.04 0.00 0.02 0.00 0.00 55.36 57.91 1smg s GLN 51 Cb 0.00 -3.47 0.17 0.00 1.00 0.00 0.00 33.01 30.70 1smg s GLN 51 CO 0.00 -0.77 0.42 1.21 -2.12 0.00 0.00 175.29 174.03 1smg s ASN 52 N 2.22 3.55 0.84 5.90 2.47 -1.26 -4.12 114.94 124.54 1smg s ASN 52 Ca 0.77 -3.49 -0.12 0.00 0.42 0.00 0.00 52.86 50.44 1smg s ASN 52 Cb -0.44 -1.17 0.10 0.00 -1.45 0.00 0.00 41.25 38.28 1smg s ASN 52 CO 0.34 -0.13 1.16 -2.16 -3.72 0.00 0.00 177.10 172.59 1smg s PRO 53 N -0.79 1.70 0.41 0.43 0.04 -1.26 -5.03 135.00 130.49 1smg s PRO 53 Ca 0.27 0.21 -0.23 0.00 0.04 0.00 0.00 61.00 61.29 1smg s PRO 53 Cb -0.03 -1.91 -0.10 0.00 0.04 0.00 0.00 34.50 32.50 1smg s PRO 53 CO -0.16 -1.80 0.99 -0.08 0.04 0.00 0.00 177.00 175.98 1smg s THR 54 N -3.45 4.09 0.64 1.26 -1.32 -1.26 -4.88 115.64 110.73 1smg s THR 54 Ca 0.62 1.46 0.27 0.00 -1.21 0.00 0.00 61.69 62.83 1smg s THR 54 Cb -0.13 -3.68 0.30 0.00 -1.51 0.00 0.00 72.50 67.48 1smg s THR 54 CO 0.51 -0.13 1.80 0.11 -2.21 0.00 0.00 174.62 174.70 1smg h LYS 55 N 2.26 0.00 0.30 7.08 1.57 -1.98 -1.98 116.57 123.82 1smg h LYS 55 Ca -0.48 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.28 1smg h LYS 55 Cb 1.20 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.51 1smg h LYS 55 CO 0.62 0.00 -0.15 1.49 -0.57 0.00 0.00 179.45 180.84 1smg h GLU 56 N 0.00 -0.39 -0.77 3.15 4.22 -2.00 -1.12 114.58 117.67 1smg h GLU 56 Ca 0.08 0.03 0.13 0.00 0.08 0.00 0.00 59.36 59.67 1smg h GLU 56 Cb 1.02 0.09 -0.05 0.00 0.50 0.00 0.00 28.75 30.30 1smg h GLU 56 CO -0.00 -0.26 0.51 1.49 -2.18 0.00 0.00 179.01 178.57 1smg h GLU 57 N -0.57 0.53 -0.71 1.92 4.81 -1.77 -0.06 114.58 118.74 1smg h GLU 57 Ca -0.04 -0.03 -0.06 0.00 -0.13 0.00 0.00 59.36 59.10 1smg h GLU 57 Cb 0.31 -0.12 -0.03 0.00 0.63 0.00 0.00 28.75 29.54 1smg h GLU 57 CO 0.07 0.35 0.21 1.25 -0.73 0.00 0.00 179.01 180.16 1smg h LEU 58 N 0.55 1.03 -0.79 1.64 6.46 -1.35 -1.40 115.31 121.45 1smg h LEU 58 Ca 0.37 -0.19 0.02 0.00 -0.12 0.00 0.00 57.88 57.96 1smg h LEU 58 Cb 0.69 -0.27 -0.04 0.00 -0.73 0.00 0.00 40.66 40.30 1smg h LEU 58 CO -0.14 0.96 0.51 0.44 -0.62 0.00 0.00 178.44 179.59 1smg h ASP 59 N 1.05 0.86 0.02 1.25 3.32 0.33 -1.22 116.42 122.02 1smg h ASP 59 Ca 0.23 -0.01 -0.14 0.00 0.02 0.00 0.00 57.03 57.13 1smg h ASP 59 Cb 0.31 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 39.65 1smg h ASP 59 CO -0.01 0.60 -0.45 0.00 -1.72 0.00 0.00 179.24 177.67 1smg h ALA 60 N 1.31 0.83 -0.51 3.45 0.00 -1.26 -2.90 119.26 120.19 1smg h ALA 60 Ca 0.30 -0.46 -0.04 0.00 0.00 0.00 0.00 54.91 54.71 1smg h ALA 60 Cb -0.04 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.63 1smg h ALA 60 CO -0.09 0.66 0.15 0.82 0.00 0.00 0.00 179.25 180.78 1smg h ILE 61 N 0.42 1.21 -0.37 0.00 2.04 -0.45 -2.41 117.51 117.95 1smg h ILE 61 Ca 0.03 -0.71 0.06 0.00 1.00 0.00 0.00 64.86 65.24 1smg h ILE 61 Cb 0.95 0.66 -0.05 0.00 -0.74 0.00 0.00 36.82 37.64 1smg h ILE 61 CO 0.08 0.27 0.05 0.40 0.00 0.00 0.00 178.15 178.95 1smg h ILE 62 N 0.73 0.79 0.00 -0.67 2.04 -1.04 0.16 117.51 119.52 1smg h ILE 62 Ca 0.17 -0.06 -0.08 0.00 1.00 0.00 0.00 64.86 65.89 1smg h ILE 62 Cb 0.23 0.61 -0.01 0.00 -0.74 0.00 0.00 36.82 36.90 1smg h ILE 62 CO -0.01 0.03 -0.37 -0.33 0.00 0.00 0.00 178.15 177.47 1smg h GLU 63 N 0.17 0.00 0.00 2.37 5.08 -1.52 -0.94 114.58 119.74 1smg h GLU 63 Ca 0.18 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.54 1smg h GLU 63 Cb 0.22 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.47 1smg h GLU 63 CO -0.25 0.37 0.00 0.93 -1.00 0.00 0.00 179.01 179.06 1smg h GLU 64 N 0.00 0.00 0.00 2.33 5.08 -0.65 -3.23 114.58 118.11 1smg h GLU 64 Ca -0.00 0.00 -0.33 0.00 -1.00 0.00 0.00 59.36 58.03 1smg h GLU 64 Cb 0.66 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 29.86 1smg h GLU 64 CO 0.05 0.00 -2.00 0.28 -1.00 0.00 0.00 179.01 176.34 1smg n VAL 65 N -2.82 1.52 -2.50 3.13 0.31 0.40 -4.54 118.33 113.83 1smg n VAL 65 Ca 0.04 -0.82 -0.43 0.00 -0.01 0.00 0.00 64.34 63.12 1smg n VAL 65 Cb 0.46 -0.82 0.00 0.00 -0.91 0.00 0.00 33.84 32.57 1smg n VAL 65 CO 0.00 0.00 0.00 0.47 -1.32 0.00 0.00 176.83 175.98 1smg n ASP 66 N -2.93 5.01 0.23 4.52 8.00 -0.41 -4.74 116.55 126.23 1smg n ASP 66 Ca -0.24 -3.03 0.06 0.00 0.71 0.00 0.00 54.79 52.29 1smg n ASP 66 Cb 1.10 -1.54 0.54 0.00 -0.02 0.00 0.00 41.12 41.19 1smg n ASP 66 CO 0.00 0.00 0.00 1.05 -0.39 0.00 0.00 177.20 177.86 1smg h GLU 67 N 6.34 0.00 0.00 -1.24 4.11 -1.80 -2.02 114.58 119.97 1smg h GLU 67 Ca 0.39 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.82 1smg h GLU 67 Cb 0.72 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.97 1smg h GLU 67 CO 1.52 0.18 -1.11 -0.40 0.07 0.00 0.00 179.01 179.26 1smg n ASP 68 N -4.20 0.69 -2.39 3.06 5.68 -1.26 -4.96 116.55 113.16 1smg n ASP 68 Ca -0.02 0.20 -0.15 0.00 -0.50 0.00 0.00 54.79 54.31 1smg n ASP 68 Cb 0.25 0.68 0.04 0.00 -1.14 0.00 0.00 41.12 40.95 1smg n ASP 68 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1smg n GLY 69 N 1.23 -0.06 0.04 6.12 0.00 -0.76 -4.88 105.19 106.88 1smg n GLY 69 Ca -0.00 -0.10 0.13 0.00 0.00 0.00 0.00 46.02 46.05 1smg n GLY 69 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1smg n SER 70 N -1.34 0.31 0.00 1.61 3.41 -1.26 -4.87 113.62 111.47 1smg n SER 70 Ca -0.02 0.54 0.00 0.00 -0.26 0.00 0.00 58.87 59.13 1smg n SER 70 Cb 0.55 -0.62 0.00 0.00 -0.26 0.00 0.00 64.21 63.88 1smg n SER 70 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1smg n GLY 71 N 1.16 0.79 3.59 5.00 0.00 -1.26 -5.04 105.19 109.43 1smg n GLY 71 Ca 0.06 -0.04 -0.09 0.00 0.00 0.00 0.00 46.02 45.95 1smg n GLY 71 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1smg s THR 72 N -2.00 0.01 -0.07 2.61 -4.23 -1.26 -4.49 115.64 106.21 1smg s THR 72 Ca 0.00 -1.23 0.05 0.00 -1.18 0.00 0.00 61.69 59.34 1smg s THR 72 Cb 0.00 -2.02 -0.01 0.00 1.34 0.00 0.00 72.50 71.81 1smg s THR 72 CO 0.00 -0.05 -0.24 -0.63 -0.54 0.00 0.00 174.62 173.16 1smg s ILE 73 N -3.97 2.01 0.33 2.99 -1.09 -0.65 -4.85 121.20 115.97 1smg s ILE 73 Ca 0.18 -1.03 0.01 0.00 -2.23 0.00 0.00 60.65 57.58 1smg s ILE 73 Cb -0.01 -1.71 -0.03 0.00 -1.58 0.00 0.00 42.46 39.13 1smg s ILE 73 CO 0.06 0.56 0.52 -1.81 -1.23 0.00 0.00 174.94 173.03 1smg s ASP 74 N -0.00 6.30 0.36 3.58 1.01 -1.26 -1.17 116.67 125.49 1smg s ASP 74 Ca -0.08 0.39 0.18 0.00 0.71 0.00 0.00 52.55 53.75 1smg s ASP 74 Cb -0.15 -2.00 1.25 0.00 1.01 0.00 0.00 42.92 43.02 1smg s ASP 74 CO 0.05 -0.26 1.61 0.15 0.21 0.00 0.00 175.17 176.93 1smg h PHE 75 N 0.84 0.85 -0.10 4.23 3.57 -1.97 0.44 116.94 124.79 1smg h PHE 75 Ca -0.50 0.04 -0.01 0.00 3.53 0.00 0.00 57.97 61.03 1smg h PHE 75 Cb 1.22 -0.20 -0.00 0.00 2.79 0.00 0.00 35.95 39.75 1smg h PHE 75 CO 0.50 -0.37 0.02 0.93 -2.23 0.00 0.00 178.31 177.15 1smg h GLU 76 N 0.11 0.16 0.00 1.11 5.08 -1.92 -2.57 114.58 116.56 1smg h GLU 76 Ca 0.80 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 59.12 1smg h GLU 76 Cb 2.03 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 31.26 1smg h GLU 76 CO -0.72 0.37 0.00 0.93 -1.00 0.00 0.00 179.01 178.60 1smg h GLU 77 N -0.07 0.00 -0.16 2.33 5.08 -0.57 -2.84 114.58 118.35 1smg h GLU 77 Ca 0.03 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.35 1smg h GLU 77 Cb 0.29 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.53 1smg h GLU 77 CO 0.00 0.00 -0.07 0.35 -1.00 0.00 0.00 179.01 178.29 1smg h PHE 78 N 0.00 0.37 -1.00 4.33 3.04 -0.59 -2.89 116.94 120.21 1smg h PHE 78 Ca 0.00 -0.09 0.14 0.00 3.98 0.00 0.00 57.97 62.00 1smg h PHE 78 Cb 0.35 -0.09 -0.09 0.00 2.56 0.00 0.00 35.95 38.68 1smg h PHE 78 CO 0.00 0.64 0.62 -0.07 -2.02 0.00 0.00 178.31 177.48 1smg h LEU 79 N 0.00 0.86 -0.19 0.59 3.38 -1.40 -0.72 115.31 117.83 1smg h LEU 79 Ca 0.04 0.06 0.00 0.00 0.09 0.00 0.00 57.88 58.07 1smg h LEU 79 Cb 0.54 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.17 1smg h LEU 79 CO 0.02 0.42 0.12 0.58 0.09 0.00 0.00 178.44 179.67 1smg h VAL 80 N 0.90 1.06 -0.41 1.22 2.07 -1.58 -1.10 116.25 118.42 1smg h VAL 80 Ca 0.52 -0.13 0.12 0.00 0.82 0.00 0.00 66.70 68.02 1smg h VAL 80 Cb 0.63 0.80 -0.02 0.00 -1.52 0.00 0.00 31.29 31.19 1smg h VAL 80 CO -0.29 0.06 0.33 -0.03 0.02 0.00 0.00 177.57 177.66 1smg h MET 81 N 0.25 0.00 0.11 1.57 1.85 -0.94 -0.13 114.93 117.65 1smg h MET 81 Ca 0.07 0.00 -0.01 0.00 -0.61 0.00 0.00 59.70 59.16 1smg h MET 81 Cb -0.01 0.00 0.00 0.00 0.43 0.00 0.00 31.60 32.02 1smg h MET 81 CO -0.01 0.00 -0.06 0.52 -0.40 0.00 0.00 176.91 176.96 1smg h MET 82 N 0.00 -0.15 0.00 0.39 2.07 -0.75 -3.15 114.93 113.35 1smg h MET 82 Ca 0.19 0.01 0.00 0.00 -2.07 0.00 0.00 59.70 57.83 1smg h MET 82 Cb 0.86 0.03 0.00 0.00 -1.87 0.00 0.00 31.60 30.63 1smg h MET 82 CO -0.00 -0.10 0.27 0.28 1.07 0.00 0.00 176.91 178.43 1smg h VAL 83 N -0.32 0.00 -0.89 -2.22 2.07 -1.25 -0.77 116.25 112.86 1smg h VAL 83 Ca -0.02 0.00 0.21 0.00 0.82 0.00 0.00 66.70 67.71 1smg h VAL 83 Cb 0.12 0.63 -0.12 0.00 -1.52 0.00 0.00 31.29 30.40 1smg h VAL 83 CO 0.03 0.00 0.41 -0.09 0.02 0.00 0.00 177.57 177.94 1smg h ARG 84 N 0.00 0.43 0.00 1.57 9.65 -0.97 -2.90 114.38 122.17 1smg h ARG 84 Ca 0.00 -0.03 0.00 0.00 -1.10 0.00 0.00 59.98 58.85 1smg h ARG 84 Cb 0.53 -0.10 0.00 0.00 -1.39 0.00 0.00 29.97 29.02 1smg h ARG 84 CO 0.00 0.29 0.00 1.04 2.80 0.00 0.00 179.97 184.10 1smg n GLN 85 N -5.01 2.03 -0.03 0.20 6.02 -0.67 -4.73 117.38 115.20 1smg n GLN 85 Ca 0.22 -0.22 -0.15 0.00 -0.01 0.00 0.00 57.00 56.83 1smg n GLN 85 Cb 0.63 -0.68 -0.09 0.00 1.02 0.00 0.00 30.24 31.11 1smg n GLN 85 CO 0.00 0.00 0.00 0.52 -1.01 0.00 0.00 177.06 176.57 1smg h MET 86 N 0.00 0.37 -1.03 -1.09 2.86 -0.98 -3.08 114.93 111.98 1smg h MET 86 Ca 0.00 -0.32 0.28 0.00 -2.06 0.00 0.00 59.70 57.61 1smg h MET 86 Cb 0.06 0.07 -0.06 0.00 0.06 0.00 0.00 31.60 31.73 1smg h MET 86 CO 0.00 0.96 0.72 -0.22 1.06 0.00 0.00 176.91 179.43 1smg h LYS 87 N -0.11 0.14 -3.26 1.72 3.64 -1.78 -3.47 116.57 113.45 1smg h LYS 87 Ca -0.03 -0.01 0.33 0.00 -1.27 0.00 0.00 60.65 59.67 1smg h LYS 87 Cb 1.04 -0.03 -0.16 0.00 -0.41 0.00 0.00 32.23 32.67 1smg h LYS 87 CO 0.08 0.09 -1.03 -1.91 -2.27 0.00 0.00 179.45 174.41 1smg n GLU 88 N -4.36 -2.97 -0.35 1.90 2.13 -1.17 -4.62 120.64 111.20 1smg n GLU 88 Ca 0.23 2.35 0.08 0.00 0.66 0.00 0.00 57.16 60.48 1smg n GLU 88 Cb 1.01 -3.56 0.22 0.00 0.27 0.00 0.00 31.44 29.39 1smg n GLU 88 CO 0.00 0.00 0.00 -0.25 -0.41 0.00 0.00 177.13 176.47 1smg n ASP 89 N -4.28 3.52 0.00 4.31 9.92 -1.26 -5.12 116.55 123.64 1smg n ASP 89 Ca -0.07 -2.88 0.00 0.00 -0.53 0.00 0.00 54.79 51.31 1smg n ASP 89 Cb 0.65 -0.48 0.00 0.00 -0.64 0.00 0.00 41.12 40.65 1smg n ASP 89 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33