#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a5m n GLU 2 N 0.00 -4.20 -2.24 0.03 4.71 -1.26 -4.90 120.64 112.79 1a5m n GLU 2 Ca 0.00 0.67 -0.42 0.00 -0.01 0.00 0.00 57.16 57.40 1a5m n GLU 2 Cb 0.00 -5.23 -0.03 0.00 -1.01 0.00 0.00 31.44 25.17 1a5m n GLU 2 CO 0.00 0.00 0.00 -0.51 0.09 0.00 0.00 177.13 176.71 1a5m s LEU 3 N -6.39 4.32 0.72 -4.62 1.43 -1.26 -5.02 118.68 107.86 1a5m s LEU 3 Ca 0.14 2.12 -0.10 0.00 -1.03 0.00 0.00 54.13 55.26 1a5m s LEU 3 Cb -0.03 -3.56 0.04 0.00 0.03 0.00 0.00 46.19 42.66 1a5m s LEU 3 CO 0.80 -0.70 1.08 0.42 0.23 0.00 0.00 176.35 178.18 1a5m s THR 4 N 2.22 2.83 0.31 5.49 -4.23 -1.26 -4.90 115.64 116.11 1a5m s THR 4 Ca 0.63 0.12 0.01 0.00 -1.18 0.00 0.00 61.69 61.28 1a5m s THR 4 Cb -0.32 -3.24 0.28 0.00 1.34 0.00 0.00 72.50 70.57 1a5m s THR 4 CO 0.27 -0.30 1.90 -0.65 -0.54 0.00 0.00 174.62 175.31 1a5m h PRO 5 N -0.70 0.97 -0.16 3.99 0.11 -2.00 -2.29 132.00 131.93 1a5m h PRO 5 Ca -0.45 -0.06 -0.07 0.00 0.11 0.00 0.00 66.00 65.53 1a5m h PRO 5 Cb 1.29 -0.22 -0.01 0.00 0.11 0.00 0.00 31.00 32.17 1a5m h PRO 5 CO 0.63 0.64 -0.19 0.07 -0.21 0.00 0.00 178.00 178.94 1a5m h ARG 6 N 0.99 0.27 -0.20 1.05 0.11 -1.99 -1.08 114.38 113.53 1a5m h ARG 6 Ca 0.40 -0.08 -0.19 0.00 0.10 0.00 0.00 59.98 60.21 1a5m h ARG 6 Cb 0.26 -0.03 0.01 0.00 1.11 0.00 0.00 29.97 31.31 1a5m h ARG 6 CO -0.16 0.47 -0.62 0.93 0.10 0.00 0.00 179.97 180.69 1a5m h GLU 7 N 0.25 0.78 -0.12 0.08 5.08 -1.80 -2.37 114.58 116.47 1a5m h GLU 7 Ca 0.05 -0.57 -0.09 0.00 -1.00 0.00 0.00 59.36 57.75 1a5m h GLU 7 Cb 0.49 0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.83 1a5m h GLU 7 CO 0.03 1.19 -0.33 0.87 -1.00 0.00 0.00 179.01 179.77 1a5m h LYS 8 N 0.52 0.25 -0.37 2.33 1.57 -1.25 -2.61 116.57 116.99 1a5m h LYS 8 Ca -0.02 -0.10 -0.10 0.00 -1.87 0.00 0.00 60.65 58.56 1a5m h LYS 8 Cb 1.24 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 33.53 1a5m h LYS 8 CO 0.13 0.56 -0.17 0.22 -0.57 0.00 0.00 179.45 179.62 1a5m h ASP 9 N 0.22 0.80 0.25 0.86 3.58 -1.12 -2.68 116.42 118.33 1a5m h ASP 9 Ca 0.03 -0.40 -0.03 0.00 0.42 0.00 0.00 57.03 57.05 1a5m h ASP 9 Cb 0.70 -0.22 -0.00 0.00 1.72 0.00 0.00 39.33 41.53 1a5m h ASP 9 CO 0.05 1.02 -0.12 0.11 -2.88 0.00 0.00 179.24 177.43 1a5m h LYS 10 N 0.57 0.00 0.00 0.28 1.79 -1.24 -0.47 116.57 117.50 1a5m h LYS 10 Ca 0.08 0.00 -0.04 0.00 -2.18 0.00 0.00 60.65 58.52 1a5m h LYS 10 Cb 0.72 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 31.36 1a5m h LYS 10 CO 0.05 0.12 -0.17 -0.07 -1.08 0.00 0.00 179.45 178.30 1a5m h LEU 11 N 0.00 0.00 -0.21 2.94 3.38 -1.11 -1.27 115.31 119.04 1a5m h LEU 11 Ca -0.00 0.00 -0.10 0.00 0.09 0.00 0.00 57.88 57.86 1a5m h LEU 11 Cb 0.28 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.03 1a5m h LEU 11 CO 0.02 0.17 -0.28 0.25 0.09 0.00 0.00 178.44 178.69 1a5m h LEU 12 N 0.00 0.60 -0.45 1.67 6.46 -1.08 -2.28 115.31 120.23 1a5m h LEU 12 Ca -0.00 -0.51 -0.02 0.00 -0.12 0.00 0.00 57.88 57.23 1a5m h LEU 12 Cb 0.43 -0.17 -0.02 0.00 -0.73 0.00 0.00 40.66 40.17 1a5m h LEU 12 CO 0.02 0.99 0.22 0.25 -0.62 0.00 0.00 178.44 179.30 1a5m h LEU 13 N 0.23 0.60 -0.15 2.25 5.85 -1.32 -0.93 115.31 121.83 1a5m h LEU 13 Ca 0.02 -0.13 0.03 0.00 0.84 0.00 0.00 57.88 58.64 1a5m h LEU 13 Cb 0.85 -0.15 -0.02 0.00 0.37 0.00 0.00 40.66 41.70 1a5m h LEU 13 CO 0.07 0.56 -0.02 0.15 -0.34 0.00 0.00 178.44 178.86 1a5m h PHE 14 N 0.59 -0.04 -0.79 1.25 3.57 -1.25 -0.90 116.94 119.37 1a5m h PHE 14 Ca 0.16 0.01 -0.04 0.00 3.53 0.00 0.00 57.97 61.63 1a5m h PHE 14 Cb 0.12 0.04 -0.04 0.00 2.79 0.00 0.00 35.95 38.87 1a5m h PHE 14 CO -0.01 -0.04 0.33 1.15 -2.23 0.00 0.00 178.31 177.52 1a5m h THR 15 N 0.03 1.26 -0.89 4.41 2.02 -1.24 -1.20 112.91 117.30 1a5m h THR 15 Ca 0.07 -0.79 0.00 0.00 0.77 0.00 0.00 66.41 66.46 1a5m h THR 15 Cb 0.09 0.30 -0.04 0.00 -1.74 0.00 0.00 68.15 66.76 1a5m h THR 15 CO -0.13 0.32 0.56 0.00 0.37 0.00 0.00 175.52 176.64 1a5m h ALA 16 N 1.17 1.32 -0.21 6.16 0.00 -0.74 -1.32 119.26 125.64 1a5m h ALA 16 Ca 0.26 -0.08 -0.09 0.00 0.00 0.00 0.00 54.91 55.00 1a5m h ALA 16 Cb 0.19 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 17.61 1a5m h ALA 16 CO -0.03 0.61 -0.26 0.00 0.00 0.00 0.00 179.25 179.57 1a5m h ALA 17 N 1.40 1.17 -0.51 0.00 0.00 -0.51 -2.63 119.26 118.18 1a5m h ALA 17 Ca 0.32 -0.34 -0.03 0.00 0.00 0.00 0.00 54.91 54.87 1a5m h ALA 17 Cb -0.09 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.56 1a5m h ALA 17 CO -0.06 0.53 0.21 -0.07 0.00 0.00 0.00 179.25 179.86 1a5m h LEU 18 N 0.35 0.66 0.28 0.00 3.38 -0.07 -0.01 115.31 119.91 1a5m h LEU 18 Ca 0.05 -0.07 -0.01 0.00 0.09 0.00 0.00 57.88 57.94 1a5m h LEU 18 Cb 0.65 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 41.23 1a5m h LEU 18 CO 0.05 0.59 -0.13 0.58 0.09 0.00 0.00 178.44 179.61 1a5m h VAL 19 N 0.73 0.76 -0.63 1.22 2.07 -1.18 -2.75 116.25 116.47 1a5m h VAL 19 Ca 0.18 -0.34 0.00 0.00 0.82 0.00 0.00 66.70 67.36 1a5m h VAL 19 Cb 0.13 0.95 -0.03 0.00 -1.52 0.00 0.00 31.29 30.82 1a5m h VAL 19 CO -0.02 0.07 0.41 0.00 0.02 0.00 0.00 177.57 178.05 1a5m h ALA 20 N 0.11 0.80 -0.63 1.67 0.00 -1.29 -2.51 119.26 117.41 1a5m h ALA 20 Ca -0.04 -0.05 0.10 0.00 0.00 0.00 0.00 54.91 54.92 1a5m h ALA 20 Cb 0.41 -0.25 -0.07 0.00 0.00 0.00 0.00 17.79 17.87 1a5m h ALA 20 CO 0.06 0.24 0.24 1.49 0.00 0.00 0.00 179.25 181.28 1a5m h GLU 21 N 0.85 0.41 -0.49 0.00 4.81 -0.98 0.32 114.58 119.50 1a5m h GLU 21 Ca 0.23 -0.02 -0.12 0.00 -0.13 0.00 0.00 59.36 59.31 1a5m h GLU 21 Cb -0.08 -0.09 -0.02 0.00 0.63 0.00 0.00 28.75 29.19 1a5m h GLU 21 CO -0.05 0.27 -0.17 0.00 -0.73 0.00 0.00 179.01 178.33 1a5m h ARG 22 N 0.42 0.97 -0.48 1.92 3.08 -1.20 -2.21 114.38 116.89 1a5m h ARG 22 Ca 0.32 -0.39 -0.12 0.00 0.07 0.00 0.00 59.98 59.86 1a5m h ARG 22 Cb 0.40 -0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.38 1a5m h ARG 22 CO -0.31 1.06 -0.19 0.00 -1.07 0.00 0.00 179.97 179.45 1a5m h ARG 23 N 0.85 0.96 -0.71 0.04 3.08 -0.97 -2.34 114.38 115.30 1a5m h ARG 23 Ca 0.12 -0.39 -0.04 0.00 0.07 0.00 0.00 59.98 59.74 1a5m h ARG 23 Cb 0.73 -0.04 -0.03 0.00 0.08 0.00 0.00 29.97 30.71 1a5m h ARG 23 CO 0.06 1.06 0.28 1.25 -1.07 0.00 0.00 179.97 181.55 1a5m h LEU 24 N 0.84 0.96 -1.34 3.04 5.85 -0.88 -2.09 115.31 121.68 1a5m h LEU 24 Ca 0.12 -0.14 -0.02 0.00 0.84 0.00 0.00 57.88 58.68 1a5m h LEU 24 Cb 0.75 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 41.51 1a5m h LEU 24 CO 0.06 0.86 0.23 0.00 -0.34 0.00 0.00 178.44 179.25 1a5m h ALA 25 N 1.28 1.49 0.00 1.25 0.00 -1.03 -0.67 119.26 121.59 1a5m h ALA 25 Ca 0.24 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 55.04 1a5m h ALA 25 Cb 0.20 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1a5m h ALA 25 CO -0.02 0.40 0.00 0.00 0.00 0.00 0.00 179.25 179.63 1a5m h ARG 26 N 0.68 0.00 0.00 0.00 3.08 -0.87 -3.47 114.38 113.81 1a5m h ARG 26 Ca 0.17 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.22 1a5m h ARG 26 Cb 0.08 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.13 1a5m h ARG 26 CO -0.02 0.00 0.00 0.41 -1.07 0.00 0.00 179.97 179.29 1a5m n GLY 27 N 0.31 1.26 3.87 0.04 0.00 -0.26 -5.09 105.19 105.32 1a5m n GLY 27 Ca 0.02 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.73 1a5m n GLY 27 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1a5m s LEU 28 N 0.00 3.90 -0.34 0.99 1.43 -0.89 -5.03 118.68 118.74 1a5m s LEU 28 Ca 0.00 1.12 -0.24 0.00 -1.03 0.00 0.00 54.13 53.98 1a5m s LEU 28 Cb 0.00 -3.98 0.01 0.00 0.03 0.00 0.00 46.19 42.25 1a5m s LEU 28 CO 0.00 -0.34 0.80 -0.54 0.23 0.00 0.00 176.35 176.51 1a5m s LYS 29 N -3.63 3.86 0.58 1.70 1.02 -1.26 -4.56 119.74 117.45 1a5m s LYS 29 Ca 0.51 0.46 -0.19 0.00 0.02 0.00 0.00 55.97 56.77 1a5m s LYS 29 Cb -0.10 -3.77 -0.04 0.00 -0.52 0.00 0.00 37.83 33.39 1a5m s LYS 29 CO 0.28 -0.78 1.23 -0.51 -0.92 0.00 0.00 175.35 174.64 1a5m s LEU 30 N 3.08 3.71 0.00 3.17 1.43 -0.41 -4.36 118.68 125.30 1a5m s LEU 30 Ca 0.33 2.44 0.01 0.00 -1.03 0.00 0.00 54.13 55.87 1a5m s LEU 30 Cb -0.13 -4.53 0.02 0.00 0.03 0.00 0.00 46.19 41.58 1a5m s LEU 30 CO 0.15 -1.55 0.17 -0.46 0.23 0.00 0.00 176.35 174.89 1a5m n ASN 31 N -1.44 0.30 0.41 2.29 0.23 -1.26 -0.83 115.26 114.96 1a5m n ASN 31 Ca 0.13 -1.24 -0.18 0.00 -0.53 0.00 0.00 54.58 52.76 1a5m n ASN 31 Cb 0.49 -0.11 -0.09 0.00 -2.08 0.00 0.00 39.78 37.99 1a5m n ASN 31 CO 0.00 0.00 0.00 0.22 -0.93 0.00 0.00 177.26 176.55 1a5m h TYR 32 N -0.26 -1.23 -0.39 -2.53 3.20 -1.96 -1.44 116.97 112.35 1a5m h TYR 32 Ca -0.06 -0.01 -0.02 0.00 3.14 0.00 0.00 58.73 61.78 1a5m h TYR 32 Cb 0.23 0.44 -0.02 0.00 1.54 0.00 0.00 36.73 38.92 1a5m h TYR 32 CO 0.00 -0.69 0.17 -1.00 -1.64 0.00 0.00 178.16 175.00 1a5m h PRO 33 N -1.13 0.55 -0.36 1.82 0.13 -2.00 -2.42 132.00 128.58 1a5m h PRO 33 Ca -0.10 -0.07 -0.03 0.00 -0.87 0.00 0.00 66.00 64.93 1a5m h PRO 33 Cb 0.91 -0.11 -0.01 0.00 0.13 0.00 0.00 31.00 31.92 1a5m h PRO 33 CO 0.10 0.45 0.09 0.93 -0.23 0.00 0.00 178.00 179.34 1a5m h GLU 34 N 0.55 0.58 -0.33 0.86 5.08 -1.91 -2.00 114.58 117.40 1a5m h GLU 34 Ca 0.14 -0.14 -0.01 0.00 -1.00 0.00 0.00 59.36 58.35 1a5m h GLU 34 Cb 0.10 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.26 1a5m h GLU 34 CO -0.02 0.62 0.17 0.77 -1.00 0.00 0.00 179.01 179.55 1a5m h SER 35 N 0.43 0.42 -0.57 1.42 0.02 -0.97 -1.14 113.55 113.16 1a5m h SER 35 Ca 0.11 -0.11 -0.02 0.00 -0.84 0.00 0.00 61.79 60.94 1a5m h SER 35 Cb 0.30 -0.11 -0.03 0.00 0.14 0.00 0.00 62.40 62.71 1a5m h SER 35 CO 0.00 0.41 0.29 0.58 -1.14 0.00 0.00 176.83 176.96 1a5m h VAL 36 N 0.40 1.20 -0.56 2.27 2.07 -1.40 -2.28 116.25 117.95 1a5m h VAL 36 Ca 0.11 -0.54 -0.06 0.00 0.82 0.00 0.00 66.70 67.04 1a5m h VAL 36 Cb 0.09 0.51 -0.02 0.00 -1.52 0.00 0.00 31.29 30.35 1a5m h VAL 36 CO -0.02 0.22 0.11 0.00 0.02 0.00 0.00 177.57 177.90 1a5m h ALA 37 N 1.12 0.74 -0.27 1.67 0.00 -1.21 -1.29 119.26 120.02 1a5m h ALA 37 Ca 0.20 -0.24 -0.02 0.00 0.00 0.00 0.00 54.91 54.85 1a5m h ALA 37 Cb 0.09 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 1a5m h ALA 37 CO -0.03 0.47 0.08 1.25 0.00 0.00 0.00 179.25 181.02 1a5m h LEU 38 N 0.81 0.39 -0.33 0.00 5.85 -1.04 -1.61 115.31 119.37 1a5m h LEU 38 Ca 0.17 -0.20 -0.16 0.00 0.84 0.00 0.00 57.88 58.53 1a5m h LEU 38 Cb 0.38 -0.10 -0.00 0.00 0.37 0.00 0.00 40.66 41.31 1a5m h LEU 38 CO 0.01 0.49 -0.43 0.40 -0.34 0.00 0.00 178.44 178.57 1a5m h ILE 39 N 0.27 1.28 -0.32 4.05 2.04 -1.41 -2.78 117.51 120.63 1a5m h ILE 39 Ca 0.09 -1.61 0.01 0.00 1.00 0.00 0.00 64.86 64.35 1a5m h ILE 39 Cb 0.24 1.53 -0.02 0.00 -0.74 0.00 0.00 36.82 37.83 1a5m h ILE 39 CO -0.00 0.53 0.20 0.28 0.00 0.00 0.00 178.15 179.15 1a5m h SER 40 N 0.66 0.33 -0.83 1.72 0.02 -1.18 -2.38 113.55 111.88 1a5m h SER 40 Ca 0.04 -0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 60.98 1a5m h SER 40 Cb 1.02 -0.08 -0.04 0.00 0.14 0.00 0.00 62.40 63.45 1a5m h SER 40 CO 0.10 0.24 0.49 0.00 -1.14 0.00 0.00 176.83 176.52 1a5m h ALA 41 N 1.13 1.29 -0.33 3.77 0.00 -1.31 -2.36 119.26 121.44 1a5m h ALA 41 Ca 0.12 -0.10 0.04 0.00 0.00 0.00 0.00 54.91 54.97 1a5m h ALA 41 Cb -0.03 -0.34 -0.04 0.00 0.00 0.00 0.00 17.79 17.39 1a5m h ALA 41 CO -0.04 0.60 0.11 0.35 0.00 0.00 0.00 179.25 180.27 1a5m h PHE 42 N 1.16 0.19 -0.81 0.00 3.57 -1.17 -2.14 116.94 117.75 1a5m h PHE 42 Ca 0.30 0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.78 1a5m h PHE 42 Cb -0.03 -0.04 -0.04 0.00 2.79 0.00 0.00 35.95 38.64 1a5m h PHE 42 CO 0.01 0.08 0.34 0.82 -2.23 0.00 0.00 178.31 177.33 1a5m h ILE 43 N 0.25 1.26 -0.81 1.41 2.04 -1.06 -1.40 117.51 119.19 1a5m h ILE 43 Ca 0.15 -0.80 -0.02 0.00 1.00 0.00 0.00 64.86 65.19 1a5m h ILE 43 Cb 0.13 0.27 -0.04 0.00 -0.74 0.00 0.00 36.82 36.44 1a5m h ILE 43 CO -0.16 0.33 0.43 0.24 0.00 0.00 0.00 178.15 178.99 1a5m h MET 44 N 1.18 1.14 -0.01 2.37 2.86 -0.96 -1.27 114.93 120.24 1a5m h MET 44 Ca 0.27 -0.14 -0.13 0.00 -2.06 0.00 0.00 59.70 57.64 1a5m h MET 44 Cb 0.19 -0.22 -0.02 0.00 0.06 0.00 0.00 31.60 31.61 1a5m h MET 44 CO -0.03 0.84 -0.63 0.93 1.06 0.00 0.00 176.91 179.09 1a5m h GLU 45 N 1.14 0.02 -0.24 1.72 4.39 -1.11 -2.24 114.58 118.26 1a5m h GLU 45 Ca 0.29 -0.02 -0.00 0.00 0.34 0.00 0.00 59.36 59.97 1a5m h GLU 45 Cb 0.05 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.69 1a5m h GLU 45 CO -0.04 0.65 0.14 0.78 -1.16 0.00 0.00 179.01 179.37 1a5m h GLY 46 N 1.86 0.35 1.03 -3.84 0.00 -0.22 -1.03 103.07 101.22 1a5m h GLY 46 Ca -0.01 -0.16 -0.03 0.00 0.00 0.00 0.00 47.33 47.14 1a5m h GLY 46 CO 0.08 0.15 0.44 0.00 0.00 0.00 0.00 176.54 177.21 1a5m h ALA 47 N 1.02 1.11 -0.34 3.60 0.00 -1.13 -1.77 119.26 121.75 1a5m h ALA 47 Ca 0.08 -0.15 -0.03 0.00 0.00 0.00 0.00 54.91 54.81 1a5m h ALA 47 Cb 0.05 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 17.48 1a5m h ALA 47 CO -0.01 0.66 0.09 -0.09 0.00 0.00 0.00 179.25 179.89 1a5m h ARG 48 N 1.22 0.50 0.00 0.00 9.65 -0.97 -1.20 114.38 123.58 1a5m h ARG 48 Ca 0.30 -0.08 -0.02 0.00 -1.10 0.00 0.00 59.98 59.08 1a5m h ARG 48 Cb 0.09 -0.09 -0.00 0.00 -1.39 0.00 0.00 29.97 28.58 1a5m h ARG 48 CO -0.04 0.46 -0.10 -0.44 2.80 0.00 0.00 179.97 182.65 1a5m h ASP 49 N 0.49 0.00 0.00 -3.80 3.32 -0.37 -3.47 116.42 112.59 1a5m h ASP 49 Ca 0.12 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.17 1a5m h ASP 49 Cb 0.19 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.74 1a5m h ASP 49 CO -0.00 0.10 0.00 0.61 -1.72 0.00 0.00 179.24 178.23 1a5m n GLY 50 N 0.38 1.04 3.78 2.75 0.00 -0.45 -5.09 105.19 107.60 1a5m n GLY 50 Ca 0.01 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.70 1a5m n GLY 50 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1a5m s LYS 51 N -0.38 3.06 0.67 1.61 1.02 -0.87 -4.92 119.74 119.92 1a5m s LYS 51 Ca 0.00 1.36 -0.11 0.00 0.02 0.00 0.00 55.97 57.24 1a5m s LYS 51 Cb 0.00 -1.99 -0.01 0.00 -0.52 0.00 0.00 37.83 35.31 1a5m s LYS 51 CO 0.00 -1.04 1.05 -1.54 -0.92 0.00 0.00 175.35 172.90 1a5m s SER 52 N -2.54 5.73 0.18 2.83 1.04 -1.26 -4.63 113.70 115.05 1a5m s SER 52 Ca 0.67 1.45 -0.14 0.00 0.48 0.00 0.00 55.95 58.41 1a5m s SER 52 Cb -0.19 -2.39 0.09 0.00 0.10 0.00 0.00 66.02 63.63 1a5m s SER 52 CO 0.38 -1.20 1.82 0.58 0.98 0.00 0.00 173.24 175.80 1a5m h VAL 53 N -0.55 1.07 -0.67 5.02 2.07 -1.95 -2.45 116.25 118.78 1a5m h VAL 53 Ca -0.44 -0.22 0.04 0.00 0.82 0.00 0.00 66.70 66.90 1a5m h VAL 53 Cb 1.21 0.38 -0.05 0.00 -1.52 0.00 0.00 31.29 31.31 1a5m h VAL 53 CO 0.60 0.12 0.40 0.00 0.02 0.00 0.00 177.57 178.71 1a5m h ALA 54 N 1.22 0.88 -0.21 1.67 0.00 -1.97 -0.83 119.26 120.03 1a5m h ALA 54 Ca 0.21 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.10 1a5m h ALA 54 Cb 0.00 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 1a5m h ALA 54 CO -0.08 0.14 0.12 0.77 0.00 0.00 0.00 179.25 180.19 1a5m h SER 55 N 0.77 0.26 -0.38 0.00 0.02 -1.88 -3.01 113.55 109.34 1a5m h SER 55 Ca 0.28 -0.07 -0.07 0.00 -0.84 0.00 0.00 61.79 61.09 1a5m h SER 55 Cb 0.08 -0.07 -0.02 0.00 0.14 0.00 0.00 62.40 62.53 1a5m h SER 55 CO -0.13 0.26 0.01 -0.07 -1.14 0.00 0.00 176.83 175.75 1a5m h LEU 56 N 0.24 0.72 -2.26 5.07 3.38 -1.03 0.13 115.31 121.55 1a5m h LEU 56 Ca 0.07 -0.16 0.04 0.00 0.09 0.00 0.00 57.88 57.92 1a5m h LEU 56 Cb 0.05 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.61 1a5m h LEU 56 CO -0.01 0.78 0.16 0.24 0.09 0.00 0.00 178.44 179.69 1a5m h MET 57 N 0.71 0.00 0.00 1.13 2.86 -1.02 0.65 114.93 119.25 1a5m h MET 57 Ca 0.14 0.00 -0.05 0.00 -2.06 0.00 0.00 59.70 57.74 1a5m h MET 57 Cb 0.42 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.07 1a5m h MET 57 CO 0.02 0.00 -0.69 -1.91 1.06 0.00 0.00 176.91 175.38 1a5m n GLU 58 N -3.86 0.48 -0.07 1.72 4.07 -0.77 -4.40 120.64 117.81 1a5m n GLU 58 Ca 0.01 0.51 0.21 0.00 -0.06 0.00 0.00 57.16 57.83 1a5m n GLU 58 Cb 0.27 -1.68 0.67 0.00 -0.06 0.00 0.00 31.44 30.63 1a5m n GLU 58 CO 0.00 0.00 0.00 0.93 -0.06 0.00 0.00 177.13 178.00 1a5m h GLU 59 N -1.00 0.07 0.00 5.31 5.08 -0.80 -1.14 114.58 122.10 1a5m h GLU 59 Ca -0.07 -0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.29 1a5m h GLU 59 Cb 0.68 -0.02 -0.00 0.00 0.50 0.00 0.00 28.75 29.92 1a5m h GLU 59 CO -0.04 0.05 -0.00 0.78 -1.00 0.00 0.00 179.01 178.79 1a5m h GLY 60 N 0.07 0.00 -0.38 -3.84 0.00 -1.08 -1.77 103.07 96.08 1a5m h GLY 60 Ca 0.31 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.64 1a5m h GLY 60 CO -0.03 0.00 0.00 0.54 0.00 0.00 0.00 176.54 177.05 1a5m n ARG 61 N -3.10 1.53 -0.65 4.80 1.74 -0.43 -3.87 116.66 116.69 1a5m n ARG 61 Ca -0.02 -0.79 0.06 0.00 -0.77 0.00 0.00 57.85 56.33 1a5m n ARG 61 Cb 0.15 -1.39 0.15 0.00 -1.02 0.00 0.00 32.46 30.35 1a5m n ARG 61 CO 0.00 0.00 0.00 0.72 -1.52 0.00 0.00 177.63 176.83 1a5m n HIS 62 N 0.00 0.00 -0.09 -1.55 8.25 -0.66 -4.70 115.22 116.47 1a5m n HIS 62 Ca 0.17 -1.17 -0.21 0.00 -0.26 0.00 0.00 57.72 56.25 1a5m n HIS 62 Cb 0.27 -0.20 -0.12 0.00 1.12 0.00 0.00 29.99 31.05 1a5m n HIS 62 CO 0.00 0.00 0.00 0.28 0.64 0.00 0.00 176.34 177.26 1a5m h VAL 63 N 2.13 0.98 -4.14 1.59 2.07 -1.69 -3.48 116.25 113.72 1a5m h VAL 63 Ca -0.04 -2.22 -0.49 0.00 0.82 0.00 0.00 66.70 64.78 1a5m h VAL 63 Cb 1.17 2.38 -0.27 0.00 -1.52 0.00 0.00 31.29 33.05 1a5m h VAL 63 CO 0.02 0.40 -0.81 -0.76 0.02 0.00 0.00 177.57 176.44 1a5m s LEU 64 N -7.83 2.11 0.42 2.57 1.43 -1.26 -5.11 118.68 111.01 1a5m s LEU 64 Ca -0.27 -0.39 0.08 0.00 -1.03 0.00 0.00 54.13 52.52 1a5m s LEU 64 Cb 0.05 -0.72 -0.02 0.00 0.03 0.00 0.00 46.19 45.52 1a5m s LEU 64 CO 0.62 0.11 0.35 0.42 0.23 0.00 0.00 176.35 178.09 1a5m s THR 65 N -0.63 2.60 0.52 5.49 -4.23 -1.26 -4.33 115.64 113.81 1a5m s THR 65 Ca 0.04 -1.39 0.19 0.00 -1.18 0.00 0.00 61.69 59.36 1a5m s THR 65 Cb -0.07 -2.99 0.32 0.00 1.34 0.00 0.00 72.50 71.10 1a5m s THR 65 CO 0.01 0.00 2.09 -0.09 -0.54 0.00 0.00 174.62 176.08 1a5m h ARG 66 N 1.08 0.01 -0.00 3.99 2.43 -1.89 -1.45 114.38 118.55 1a5m h ARG 66 Ca -0.42 -0.00 0.00 0.00 -0.81 0.00 0.00 59.98 58.75 1a5m h ARG 66 Cb 1.26 -0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.81 1a5m h ARG 66 CO 0.59 0.00 -0.10 -0.85 -1.51 0.00 0.00 179.97 178.11 1a5m n GLU 67 N -4.48 0.60 0.00 0.20 0.00 -1.26 -3.42 120.64 112.28 1a5m n GLU 67 Ca 0.02 -0.18 0.12 0.00 0.00 0.00 0.00 57.16 57.12 1a5m n GLU 67 Cb 0.29 -1.50 0.08 0.00 0.00 0.00 0.00 31.44 30.31 1a5m n GLU 67 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.13 178.17 1a5m n GLN 68 N -1.05 1.89 -4.39 3.44 6.02 -0.55 -4.96 117.38 117.79 1a5m n GLN 68 Ca 0.14 -1.55 -0.20 0.00 -0.01 0.00 0.00 57.00 55.38 1a5m n GLN 68 Cb 0.27 -1.47 -0.10 0.00 1.02 0.00 0.00 30.24 29.96 1a5m n GLN 68 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 177.06 176.19 1a5m s VAL 69 N -2.18 1.76 0.84 5.09 -7.23 -1.22 -1.29 120.40 116.17 1a5m s VAL 69 Ca 0.25 -2.19 -0.10 0.00 -1.81 0.00 0.00 61.98 58.12 1a5m s VAL 69 Cb 0.19 -2.24 0.10 0.00 0.56 0.00 0.00 36.38 35.00 1a5m s VAL 69 CO 0.40 -0.46 1.11 -0.04 -0.31 0.00 0.00 175.10 175.81 1a5m s MET 70 N -3.67 1.63 0.36 4.82 -1.94 -0.01 -4.78 119.30 115.71 1a5m s MET 70 Ca 0.26 1.31 -0.28 0.00 -1.71 0.00 0.00 55.69 55.27 1a5m s MET 70 Cb 0.01 -1.82 -0.10 0.00 2.01 0.00 0.00 34.83 34.93 1a5m s MET 70 CO 0.10 -2.13 1.39 -2.00 -0.01 0.00 0.00 175.02 172.37 1a5m s GLU 71 N -4.79 4.19 0.00 2.03 2.12 -1.26 -2.35 118.70 118.64 1a5m s GLU 71 Ca 0.64 2.38 0.00 0.00 0.36 0.00 0.00 54.97 58.34 1a5m s GLU 71 Cb -0.20 -2.98 0.00 0.00 0.26 0.00 0.00 34.13 31.21 1a5m s GLU 71 CO 0.57 -0.39 0.00 0.41 -0.54 0.00 0.00 175.26 175.31 1a5m n GLY 72 N 0.63 3.08 0.12 -1.50 0.00 -1.26 -4.89 105.19 101.37 1a5m n GLY 72 Ca 0.01 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.94 1a5m n GLY 72 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1a5m h VAL 73 N 0.00 1.01 -0.89 1.61 2.07 -1.83 -2.53 116.25 115.69 1a5m h VAL 73 Ca 0.00 -0.09 0.14 0.00 0.82 0.00 0.00 66.70 67.57 1a5m h VAL 73 Cb 0.00 0.72 -0.07 0.00 -1.52 0.00 0.00 31.29 30.42 1a5m h VAL 73 CO 0.00 0.05 0.57 -0.65 0.02 0.00 0.00 177.57 177.56 1a5m h PRO 74 N 0.27 0.70 0.00 1.57 0.11 -1.90 -0.68 132.00 132.07 1a5m h PRO 74 Ca 0.09 -0.04 -0.00 0.00 0.11 0.00 0.00 66.00 66.16 1a5m h PRO 74 Cb 0.01 -0.16 -0.00 0.00 0.11 0.00 0.00 31.00 30.96 1a5m h PRO 74 CO -0.06 0.46 -0.01 0.93 -0.21 0.00 0.00 178.00 179.11 1a5m h GLU 75 N 0.72 0.00 0.00 1.05 3.07 -1.85 -2.95 114.58 114.61 1a5m h GLU 75 Ca 0.44 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.30 1a5m h GLU 75 Cb 0.68 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.59 1a5m h GLU 75 CO -0.20 0.01 -0.01 -1.33 -1.40 0.00 0.00 179.01 176.09 1a5m n MET 76 N -3.10 0.12 -3.77 2.33 2.81 -0.28 -4.33 117.12 110.90 1a5m n MET 76 Ca 0.03 0.10 -0.28 0.00 -1.81 0.00 0.00 57.70 55.74 1a5m n MET 76 Cb 0.48 -1.64 -0.11 0.00 -0.71 0.00 0.00 33.22 31.24 1a5m n MET 76 CO 0.00 0.00 0.00 -0.89 1.51 0.00 0.00 175.97 176.59 1a5m n ILE 77 N -1.85 1.47 0.30 2.02 5.41 -1.10 -4.91 119.36 120.70 1a5m n ILE 77 Ca 0.06 -4.79 0.17 0.00 1.00 0.00 0.00 62.75 59.20 1a5m n ILE 77 Cb 0.38 -2.13 0.75 0.00 -0.71 0.00 0.00 39.64 37.94 1a5m n ILE 77 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 176.55 178.10 1a5m h PRO 78 N 5.19 0.00 -2.18 0.38 0.13 -1.76 -3.40 132.00 130.37 1a5m h PRO 78 Ca 0.17 0.00 0.16 0.00 -0.87 0.00 0.00 66.00 65.46 1a5m h PRO 78 Cb 0.75 0.00 -0.13 0.00 0.13 0.00 0.00 31.00 31.76 1a5m h PRO 78 CO 0.70 0.00 0.54 0.16 -0.23 0.00 0.00 178.00 179.17 1a5m s ASP 79 N -5.29 -0.26 -0.03 1.44 -4.77 -1.26 -0.46 116.67 106.05 1a5m s ASP 79 Ca 0.00 -0.16 0.01 0.00 -3.30 0.00 0.00 52.55 49.10 1a5m s ASP 79 Cb 0.10 0.39 0.02 0.00 -1.09 0.00 0.00 42.92 42.34 1a5m s ASP 79 CO 0.48 -0.67 -0.00 -0.63 0.70 0.00 0.00 175.17 175.05 1a5m s ILE 80 N -3.07 0.19 -0.01 2.11 1.01 0.09 -4.94 121.20 116.58 1a5m s ILE 80 Ca 0.09 0.06 0.06 0.00 0.00 0.00 0.00 60.65 60.85 1a5m s ILE 80 Cb -0.01 -0.27 -0.01 0.00 0.01 0.00 0.00 42.46 42.18 1a5m s ILE 80 CO -0.04 0.14 -0.18 -1.10 0.00 0.00 0.00 174.94 173.76 1a5m s GLN 81 N 0.91 1.43 -0.03 2.79 -0.21 -1.26 -0.68 119.66 122.60 1a5m s GLN 81 Ca -0.09 -0.67 -0.26 0.00 0.02 0.00 0.00 55.36 54.36 1a5m s GLN 81 Cb -0.13 -1.39 0.06 0.00 1.00 0.00 0.00 33.01 32.55 1a5m s GLN 81 CO -0.01 0.38 0.57 0.54 -2.12 0.00 0.00 175.29 174.65 1a5m s VAL 82 N -0.46 0.02 0.12 1.09 0.11 -0.91 -5.00 120.40 115.37 1a5m s VAL 82 Ca 0.07 -0.14 0.10 0.00 -2.93 0.00 0.00 61.98 59.07 1a5m s VAL 82 Cb -0.07 -0.91 -0.04 0.00 -1.53 0.00 0.00 36.38 33.83 1a5m s VAL 82 CO -0.00 -0.08 -0.22 -1.61 -3.33 0.00 0.00 175.10 169.86 1a5m s GLU 83 N -1.42 1.62 0.17 1.54 2.02 -1.26 -1.40 118.70 119.97 1a5m s GLU 83 Ca -0.11 -1.25 -0.15 0.00 0.02 0.00 0.00 54.97 53.48 1a5m s GLU 83 Cb -0.01 -2.02 0.02 0.00 0.10 0.00 0.00 34.13 32.21 1a5m s GLU 83 CO 0.07 0.47 0.43 0.00 0.02 0.00 0.00 175.26 176.24 1a5m s ALA 84 N -1.11 -0.64 -0.63 5.21 0.00 -1.15 -4.96 121.76 118.48 1a5m s ALA 84 Ca 0.16 -0.40 -0.26 0.00 0.00 0.00 0.00 51.96 51.46 1a5m s ALA 84 Cb -0.10 0.82 0.04 0.00 0.00 0.00 0.00 23.12 23.87 1a5m s ALA 84 CO 0.08 -0.73 1.14 0.99 0.00 0.00 0.00 175.76 177.25 1a5m s THR 85 N -3.89 4.04 0.73 0.00 2.01 -1.26 -2.51 115.64 114.75 1a5m s THR 85 Ca 0.10 0.51 -0.07 0.00 0.31 0.00 0.00 61.69 62.54 1a5m s THR 85 Cb 0.01 -4.74 0.07 0.00 0.01 0.00 0.00 72.50 67.85 1a5m s THR 85 CO -0.04 -1.45 1.04 -0.36 -0.69 0.00 0.00 174.62 173.12 1a5m s PHE 86 N 4.88 2.75 0.59 4.92 0.40 -0.15 -4.38 117.98 127.00 1a5m s PHE 86 Ca 0.36 0.40 0.29 0.00 -0.60 0.00 0.00 56.93 57.39 1a5m s PHE 86 Cb -0.10 -3.26 1.70 0.00 0.51 0.00 0.00 43.02 41.87 1a5m s PHE 86 CO 0.20 -1.53 2.13 -1.35 0.70 0.00 0.00 175.22 175.37 1a5m h PRO 87 N -0.68 0.00 -0.81 0.24 0.11 -1.92 -1.36 132.00 127.57 1a5m h PRO 87 Ca -0.44 0.00 -0.51 0.00 0.11 0.00 0.00 66.00 65.16 1a5m h PRO 87 Cb 1.31 0.00 -0.28 0.00 0.11 0.00 0.00 31.00 32.14 1a5m h PRO 87 CO 0.58 0.00 0.32 -0.40 -0.21 0.00 0.00 178.00 178.29 1a5m n ASP 88 N -3.79 5.14 0.00 -2.05 5.75 -1.26 -5.07 116.55 115.27 1a5m n ASP 88 Ca 0.01 -3.74 0.00 0.00 -0.01 0.00 0.00 54.79 51.04 1a5m n ASP 88 Cb 0.28 -0.76 0.00 0.00 -1.03 0.00 0.00 41.12 39.60 1a5m n ASP 88 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1a5m n GLY 89 N -0.99 -3.11 3.75 6.12 0.00 -0.51 -4.94 105.19 105.51 1a5m n GLY 89 Ca 0.53 -1.83 -0.41 0.00 0.00 0.00 0.00 46.02 44.30 1a5m n GLY 89 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1a5m s SER 90 N -1.54 6.75 0.03 1.61 0.01 -1.26 -0.97 113.70 118.32 1a5m s SER 90 Ca 0.00 2.58 -0.02 0.00 1.31 0.00 0.00 55.95 59.82 1a5m s SER 90 Cb 0.00 -2.62 -0.02 0.00 0.21 0.00 0.00 66.02 63.59 1a5m s SER 90 CO 0.00 -0.62 0.01 -0.54 0.41 0.00 0.00 173.24 172.49 1a5m s LYS 91 N -0.46 0.41 -0.18 12.44 -0.14 -1.05 -4.92 119.74 125.85 1a5m s LYS 91 Ca 0.57 -0.70 -0.11 0.00 -1.36 0.00 0.00 55.97 54.37 1a5m s LYS 91 Cb -0.40 0.15 -0.05 0.00 -1.68 0.00 0.00 37.83 35.86 1a5m s LYS 91 CO 0.43 -0.08 0.19 -1.17 -0.76 0.00 0.00 175.35 173.96 1a5m s LEU 92 N -1.77 4.23 -0.20 3.17 2.96 -1.26 -2.94 118.68 122.87 1a5m s LEU 92 Ca -0.11 0.35 -0.03 0.00 -0.22 0.00 0.00 54.13 54.13 1a5m s LEU 92 Cb -0.06 -2.20 -0.00 0.00 0.50 0.00 0.00 46.19 44.43 1a5m s LEU 92 CO -0.03 0.17 -0.08 -0.69 -1.32 0.00 0.00 176.35 174.40 1a5m s VAL 93 N 0.30 3.12 -0.24 1.68 1.01 -0.49 -5.00 120.40 120.79 1a5m s VAL 93 Ca 0.12 -0.59 -0.02 0.00 0.00 0.00 0.00 61.98 61.49 1a5m s VAL 93 Cb -0.12 -2.39 0.02 0.00 0.00 0.00 0.00 36.38 33.89 1a5m s VAL 93 CO 0.01 0.46 -0.07 -0.89 0.00 0.00 0.00 175.10 174.60 1a5m s THR 94 N 1.29 2.90 -0.31 3.92 2.01 -1.26 -2.15 115.64 122.04 1a5m s THR 94 Ca 0.03 -0.91 -0.08 0.00 0.31 0.00 0.00 61.69 61.04 1a5m s THR 94 Cb -0.14 -2.42 0.01 0.00 0.01 0.00 0.00 72.50 69.95 1a5m s THR 94 CO -0.04 0.28 0.12 -0.69 -0.69 0.00 0.00 174.62 173.60 1a5m s VAL 95 N 1.35 4.28 0.07 3.82 1.01 0.14 -4.76 120.40 126.31 1a5m s VAL 95 Ca 0.02 -0.61 -0.22 0.00 0.00 0.00 0.00 61.98 61.17 1a5m s VAL 95 Cb -0.16 -3.22 -0.06 0.00 0.00 0.00 0.00 36.38 32.93 1a5m s VAL 95 CO -0.05 0.03 0.65 -1.00 0.00 0.00 0.00 175.10 174.73 1a5m s HIS 96 N 1.55 3.79 -1.13 5.22 3.76 -1.26 -0.73 115.29 126.48 1a5m s HIS 96 Ca 0.03 1.36 -0.27 0.00 -0.15 0.00 0.00 55.06 56.03 1a5m s HIS 96 Cb -0.17 -2.63 0.03 0.00 1.11 0.00 0.00 32.58 30.92 1a5m s HIS 96 CO 0.04 0.46 0.68 0.09 -0.85 0.00 0.00 174.74 175.17 1a5m n ASN 97 N 2.12 -4.47 0.01 1.40 3.02 0.40 -4.85 115.26 112.89 1a5m n ASN 97 Ca -0.07 -1.19 0.07 0.00 -0.03 0.00 0.00 54.58 53.35 1a5m n ASN 97 Cb 0.50 -1.92 0.47 0.00 -0.61 0.00 0.00 39.78 38.23 1a5m n ASN 97 CO 0.00 0.00 0.00 1.55 -2.62 0.00 0.00 177.26 176.19 1a5m h PRO 98 N -2.10 0.43 -4.96 3.52 0.13 -1.77 -3.40 132.00 123.84 1a5m h PRO 98 Ca -0.69 -0.03 -0.65 0.00 -0.87 0.00 0.00 66.00 63.77 1a5m h PRO 98 Cb 1.40 -0.10 -0.23 0.00 0.13 0.00 0.00 31.00 32.20 1a5m h PRO 98 CO 0.48 0.29 -0.63 0.42 -0.23 0.00 0.00 178.00 178.33 1a5m s ILE 99 N -5.41 4.25 0.00 -3.56 1.01 -1.26 -4.37 121.20 111.86 1a5m s ILE 99 Ca -0.08 -0.19 0.00 0.00 0.00 0.00 0.00 60.65 60.38 1a5m s ILE 99 Cb 0.18 -2.98 0.00 0.00 0.01 0.00 0.00 42.46 39.67 1a5m s ILE 99 CO 0.73 0.35 0.24 -0.38 0.00 0.00 0.00 174.94 175.88