#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1roe s THR 2 N 0.00 0.08 0.48 0.00 2.01 -1.26 -3.89 115.64 113.06 1roe s THR 2 Ca 0.00 -0.64 0.05 0.00 0.31 0.00 0.00 61.69 61.41 1roe s THR 2 Cb 0.00 -0.93 0.02 0.00 0.01 0.00 0.00 72.50 71.60 1roe s THR 2 CO 0.00 -0.35 0.66 -0.31 -0.69 0.00 0.00 174.62 173.92 1roe s TYR 3 N -2.50 2.84 -0.04 4.92 2.02 0.02 -4.81 117.35 119.80 1roe s TYR 3 Ca -0.05 -0.22 -0.06 0.00 -0.37 0.00 0.00 57.07 56.36 1roe s TYR 3 Cb -0.01 -2.54 0.01 0.00 -0.40 0.00 0.00 41.96 39.02 1roe s TYR 3 CO -0.03 -0.61 0.16 0.21 -1.57 0.00 0.00 175.55 173.71 1roe s LYS 4 N -4.53 0.29 0.16 -0.62 2.36 -1.24 -2.71 119.74 113.46 1roe s LYS 4 Ca 0.56 0.02 -0.04 0.00 -2.55 0.00 0.00 55.97 53.96 1roe s LYS 4 Cb -0.10 0.13 -0.03 0.00 -1.05 0.00 0.00 37.83 36.78 1roe s LYS 4 CO 0.35 -0.05 0.15 0.14 1.55 0.00 0.00 175.35 177.49 1roe s VAL 5 N -0.41 0.06 -0.10 4.02 -7.23 0.30 -1.36 120.40 115.68 1roe s VAL 5 Ca -0.05 -1.78 -0.02 0.00 -1.81 0.00 0.00 61.98 58.32 1roe s VAL 5 Cb -0.03 -2.13 0.03 0.00 0.56 0.00 0.00 36.38 34.82 1roe s VAL 5 CO 0.01 -0.28 0.01 -0.89 -0.31 0.00 0.00 175.10 173.64 1roe s THR 6 N -4.06 0.39 0.00 5.32 2.01 0.45 -2.45 115.64 117.30 1roe s THR 6 Ca 0.26 -0.01 0.00 0.00 0.31 0.00 0.00 61.69 62.25 1roe s THR 6 Cb 0.06 -0.63 0.00 0.00 0.01 0.00 0.00 72.50 71.94 1roe s THR 6 CO 0.04 0.16 0.00 0.00 -0.69 0.00 0.00 174.62 174.13 1roe n LEU 7 N 5.13 0.00 0.00 4.42 -0.00 -0.24 0.17 117.00 126.49 1roe n LEU 7 Ca -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.94 1roe n LEU 7 Cb 0.49 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.91 1roe n LEU 7 CO 0.11 0.00 0.00 1.33 -0.00 0.00 0.00 177.39 178.83 1roe n VAL 8 N 0.00 0.00 0.06 1.47 0.24 0.19 -0.34 118.33 119.95 1roe n VAL 8 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.30 1roe n VAL 8 Cb 0.00 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 32.37 1roe n VAL 8 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23 1roe n ARG 9 N 0.00 0.00 -0.10 7.34 1.74 -1.11 -0.86 116.66 123.67 1roe n ARG 9 Ca 0.00 0.00 -0.17 0.00 -0.77 0.00 0.00 57.85 56.91 1roe n ARG 9 Cb 0.00 0.00 -0.07 0.00 -1.02 0.00 0.00 32.46 31.37 1roe n ARG 9 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 1roe n PRO 10 N -2.90 0.53 -0.03 5.56 -0.04 -1.26 0.14 135.00 136.99 1roe n PRO 10 Ca 0.00 0.48 0.00 0.00 -0.04 0.00 0.00 63.50 63.94 1roe n PRO 10 Cb 0.00 -1.66 0.00 0.00 -0.04 0.00 0.00 33.50 31.80 1roe n PRO 10 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 1roe n ASP 11 N -4.46 0.00 0.00 3.54 9.92 -1.26 -4.94 116.55 119.35 1roe n ASP 11 Ca -0.27 -0.10 0.00 0.00 -0.53 0.00 0.00 54.79 53.90 1roe n ASP 11 Cb 0.58 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 41.06 1roe n ASP 11 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1roe n GLY 12 N 0.00 0.08 3.76 0.44 0.00 -1.26 -5.10 105.19 103.11 1roe n GLY 12 Ca 0.00 -0.04 -0.40 0.00 0.00 0.00 0.00 46.02 45.58 1roe n GLY 12 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1roe s SER 13 N -0.81 6.94 0.02 1.61 0.01 -1.26 -4.94 113.70 115.28 1roe s SER 13 Ca 0.00 2.45 0.02 0.00 1.31 0.00 0.00 55.95 59.73 1roe s SER 13 Cb 0.00 -2.63 -0.02 0.00 0.21 0.00 0.00 66.02 63.58 1roe s SER 13 CO 0.00 -0.39 -0.06 -1.83 0.41 0.00 0.00 173.24 171.37 1roe s GLU 14 N -1.73 0.46 0.00 12.44 4.04 -1.26 -2.76 118.70 129.89 1roe s GLU 14 Ca 0.48 -0.53 0.00 0.00 0.04 0.00 0.00 54.97 54.97 1roe s GLU 14 Cb -0.35 -0.30 0.00 0.00 0.02 0.00 0.00 34.13 33.50 1roe s GLU 14 CO 0.45 0.06 0.00 0.25 -1.84 0.00 0.00 175.26 174.19 1roe n THR 15 N 2.04 0.00 -3.50 1.83 -2.24 0.54 -4.89 114.28 108.05 1roe n THR 15 Ca -0.19 0.00 -0.15 0.00 -2.27 0.00 0.00 64.05 61.44 1roe n THR 15 Cb 0.56 0.00 -0.05 0.00 -2.10 0.00 0.00 70.33 68.74 1roe n THR 15 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 1roe s THR 16 N -1.34 0.00 0.25 4.28 -1.32 -1.24 -1.07 115.64 115.20 1roe s THR 16 Ca 0.00 0.00 0.04 0.00 -1.21 0.00 0.00 61.69 60.52 1roe s THR 16 Cb 0.00 -1.00 -0.01 0.00 -1.51 0.00 0.00 72.50 69.98 1roe s THR 16 CO 0.00 0.00 0.13 2.30 -2.21 0.00 0.00 174.62 174.84 1roe n ILE 17 N 0.47 0.00 -3.76 5.08 -5.35 -1.03 -4.79 119.36 109.99 1roe n ILE 17 Ca -0.17 -1.60 -0.12 0.00 -0.27 0.00 0.00 62.75 60.59 1roe n ILE 17 Cb 0.60 0.67 -0.08 0.00 -1.74 0.00 0.00 39.64 39.08 1roe n ILE 17 CO 0.00 0.00 0.00 1.51 -1.76 0.00 0.00 176.55 176.30 1roe s ASP 18 N -2.62 -0.14 -0.07 7.28 1.47 -1.25 -0.54 116.67 120.79 1roe s ASP 18 Ca 0.19 -0.08 -0.06 0.00 1.18 0.00 0.00 52.55 53.78 1roe s ASP 18 Cb 0.01 0.33 0.02 0.00 -0.34 0.00 0.00 42.92 42.94 1roe s ASP 18 CO 0.13 -0.54 0.18 -0.69 0.68 0.00 0.00 175.17 174.93 1roe s VAL 19 N -2.02 0.00 -1.73 2.11 1.01 -1.10 -4.77 120.40 113.90 1roe s VAL 19 Ca -0.09 -0.00 0.00 0.00 0.00 0.00 0.00 61.98 61.89 1roe s VAL 19 Cb -0.03 -0.25 0.00 0.00 0.00 0.00 0.00 36.38 36.10 1roe s VAL 19 CO -0.00 -0.00 0.29 -0.81 0.00 0.00 0.00 175.10 174.58 1roe n PRO 20 N 2.98 0.34 -1.02 2.72 -0.04 -1.26 -0.80 135.00 137.93 1roe n PRO 20 Ca -0.13 0.00 -0.01 0.00 -0.04 0.00 0.00 63.50 63.33 1roe n PRO 20 Cb 0.59 -1.05 -0.00 0.00 -0.04 0.00 0.00 33.50 33.00 1roe n PRO 20 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 1roe n GLU 21 N -0.28 -1.88 -2.78 0.54 2.13 -1.25 -4.75 120.64 112.37 1roe n GLU 21 Ca 0.00 0.49 -0.10 0.00 0.66 0.00 0.00 57.16 58.22 1roe n GLU 21 Cb 0.02 -4.91 0.08 0.00 0.27 0.00 0.00 31.44 26.90 1roe n GLU 21 CO 0.00 0.00 0.00 -0.25 -0.41 0.00 0.00 177.13 176.47 1roe n ASP 22 N -0.95 -1.51 0.00 4.31 9.92 -1.26 -4.87 116.55 122.18 1roe n ASP 22 Ca -0.01 -3.22 0.00 0.00 -0.53 0.00 0.00 54.79 51.04 1roe n ASP 22 Cb 0.48 1.16 0.00 0.00 -0.64 0.00 0.00 41.12 42.12 1roe n ASP 22 CO 0.00 0.00 0.00 -1.84 0.13 0.00 0.00 177.20 175.49 1roe n GLU 23 N 0.07 0.00 -3.90 -1.24 0.28 -1.26 -5.13 120.64 109.46 1roe n GLU 23 Ca 0.07 0.00 -0.11 0.00 -0.16 0.00 0.00 57.16 56.96 1roe n GLU 23 Cb 0.74 0.00 -0.00 0.00 1.43 0.00 0.00 31.44 33.61 1roe n GLU 23 CO 0.00 0.00 0.00 0.71 -0.16 0.00 0.00 177.13 177.68 1roe s TYR 24 N 2.34 0.40 -1.06 -1.84 2.02 -1.26 -4.54 117.35 113.42 1roe s TYR 24 Ca 0.00 -0.92 0.00 0.00 -0.37 0.00 0.00 57.07 55.78 1roe s TYR 24 Cb 0.00 0.52 0.00 0.00 -0.40 0.00 0.00 41.96 42.08 1roe s TYR 24 CO 0.00 -1.40 0.51 0.44 -1.57 0.00 0.00 175.55 173.53 1roe n ILE 25 N -0.53 0.00 0.72 2.71 -5.35 -1.24 -3.52 119.36 112.14 1roe n ILE 25 Ca -0.05 0.00 0.13 0.00 -0.27 0.00 0.00 62.75 62.56 1roe n ILE 25 Cb 0.60 -0.45 0.47 0.00 -1.74 0.00 0.00 39.64 38.52 1roe n ILE 25 CO 0.00 0.00 0.00 0.18 -1.76 0.00 0.00 176.55 174.97 1roe n LEU 26 N -0.01 0.53 0.21 7.28 4.32 -1.26 0.12 117.00 128.19 1roe n LEU 26 Ca 0.00 0.56 0.07 0.00 -0.02 0.00 0.00 56.01 56.62 1roe n LEU 26 Cb 0.23 -0.40 0.45 0.00 -1.62 0.00 0.00 43.42 42.08 1roe n LEU 26 CO 0.00 -0.15 0.77 -0.78 -1.22 0.00 0.00 177.39 176.01 1roe h ASP 27 N 0.00 0.00 0.76 -1.43 3.58 -1.89 0.44 116.42 117.88 1roe h ASP 27 Ca 0.00 0.00 -0.17 0.00 0.42 0.00 0.00 57.03 57.28 1roe h ASP 27 Cb 0.63 0.00 -0.03 0.00 1.72 0.00 0.00 39.33 41.65 1roe h ASP 27 CO 0.00 0.30 -1.35 -0.37 -2.88 0.00 0.00 179.24 174.94 1roe h VAL 28 N 0.00 0.54 -0.40 2.25 -1.51 -0.99 -2.79 116.25 113.35 1roe h VAL 28 Ca -0.00 -2.04 0.12 0.00 -1.23 0.00 0.00 66.70 63.54 1roe h VAL 28 Cb 0.68 2.08 -0.02 0.00 -2.13 0.00 0.00 31.29 31.90 1roe h VAL 28 CO 0.04 0.31 0.75 0.00 -1.23 0.00 0.00 177.57 177.44 1roe h ALA 29 N 1.41 2.15 -0.61 5.19 0.00 0.32 3.03 119.26 130.75 1roe h ALA 29 Ca -0.15 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.74 1roe h ALA 29 Cb 1.59 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.41 1roe h ALA 29 CO 0.05 -0.96 0.00 0.39 0.00 0.00 0.00 179.25 178.73 1roe n GLU 30 N -3.14 0.00 -0.29 0.00 1.02 -1.09 0.25 120.64 117.39 1roe n GLU 30 Ca 0.08 0.00 0.25 0.00 -0.02 0.00 0.00 57.16 57.47 1roe n GLU 30 Cb 0.90 -0.30 0.58 0.00 -0.02 0.00 0.00 31.44 32.59 1roe n GLU 30 CO 0.00 0.00 0.00 1.05 1.18 0.00 0.00 177.13 179.36 1roe h GLU 31 N 0.00 0.27 0.14 3.49 4.11 -1.33 1.62 114.58 122.89 1roe h GLU 31 Ca 0.00 -0.02 -0.34 0.00 0.07 0.00 0.00 59.36 59.07 1roe h GLU 31 Cb 0.00 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.18 1roe h GLU 31 CO 0.00 0.18 -1.76 0.37 0.07 0.00 0.00 179.01 177.87 1roe h GLN 32 N 0.28 0.30 0.00 1.06 5.75 0.48 -3.49 115.11 119.49 1roe h GLN 32 Ca 0.55 -0.51 0.00 0.00 -0.15 0.00 0.00 58.65 58.54 1roe h GLN 32 Cb 1.62 0.19 0.00 0.00 1.07 0.00 0.00 27.48 30.36 1roe h GLN 32 CO -0.19 1.19 0.00 0.41 -2.65 0.00 0.00 178.83 177.59 1roe n GLY 33 N 1.83 0.67 0.00 2.39 0.00 0.55 -4.89 105.19 105.74 1roe n GLY 33 Ca -0.24 -0.73 0.00 0.00 0.00 0.00 0.00 46.02 45.05 1roe n GLY 33 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1roe n LEU 34 N 0.00 0.00 -1.32 0.99 4.77 0.69 -4.51 117.00 117.62 1roe n LEU 34 Ca 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 56.01 55.95 1roe n LEU 34 Cb 0.40 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.48 1roe n LEU 34 CO 0.00 0.00 -0.03 -0.67 -1.33 0.00 0.00 177.39 175.36 1roe n ASP 35 N 0.00 -0.83 -0.10 -1.43 -0.08 -1.26 -4.65 116.55 108.21 1roe n ASP 35 Ca 0.00 0.13 -0.22 0.00 -1.51 0.00 0.00 54.79 53.18 1roe n ASP 35 Cb 0.00 -1.10 -0.12 0.00 2.34 0.00 0.00 41.12 42.24 1roe n ASP 35 CO 0.00 0.00 0.00 0.18 0.12 0.00 0.00 177.20 177.50 1roe n LEU 36 N -1.41 1.94 -4.86 -2.67 4.77 -1.26 -4.93 117.00 108.58 1roe n LEU 36 Ca -0.03 0.39 -0.31 0.00 -0.03 0.00 0.00 56.01 56.04 1roe n LEU 36 Cb 0.16 -0.97 -0.03 0.00 -2.33 0.00 0.00 43.42 40.25 1roe n LEU 36 CO 0.04 0.36 0.54 -2.16 -1.33 0.00 0.00 177.39 174.84 1roe s PRO 37 N -2.39 3.86 -0.54 3.23 0.04 -1.26 -5.03 135.00 132.90 1roe s PRO 37 Ca -0.29 0.68 -0.19 0.00 0.04 0.00 0.00 61.00 61.24 1roe s PRO 37 Cb 0.07 -2.28 0.07 0.00 0.04 0.00 0.00 34.50 32.40 1roe s PRO 37 CO 0.60 -0.13 0.67 -0.06 0.04 0.00 0.00 177.00 178.12 1roe s PHE 38 N -2.47 3.01 0.00 0.56 0.08 -1.26 -4.95 117.98 112.95 1roe s PHE 38 Ca 0.55 -0.67 0.00 0.00 0.12 0.00 0.00 56.93 56.93 1roe s PHE 38 Cb -0.10 -3.74 0.00 0.00 -0.57 0.00 0.00 43.02 38.61 1roe s PHE 38 CO 0.31 -1.15 0.00 0.45 -0.10 0.00 0.00 175.22 174.73 1roe n SER 39 N 6.31 0.00 -0.11 1.36 2.88 -1.26 -5.01 113.62 117.79 1roe n SER 39 Ca -0.07 0.00 -0.18 0.00 -1.33 0.00 0.00 58.87 57.28 1roe n SER 39 Cb 0.44 0.00 -0.09 0.00 -0.75 0.00 0.00 64.21 63.81 1roe n SER 39 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1roe n ARG 41 N -3.48 -1.91 0.00 0.00 1.74 -1.26 -4.58 116.66 107.17 1roe n ARG 41 Ca -0.40 0.23 0.00 0.00 -0.77 0.00 0.00 57.85 56.92 1roe n ARG 41 Cb 0.86 -4.54 0.00 0.00 -1.02 0.00 0.00 32.46 27.75 1roe n ARG 41 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1roe n ALA 42 N -1.46 1.02 -1.65 7.54 0.00 -1.26 -5.02 120.51 119.69 1roe n ALA 42 Ca -0.05 -0.18 0.00 0.00 0.00 0.00 0.00 53.44 53.21 1roe n ALA 42 Cb 0.34 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.79 1roe n ALA 42 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1roe n GLY 43 N 0.06 0.66 0.22 0.00 0.00 -1.26 -4.99 105.19 99.88 1roe n GLY 43 Ca 0.00 -0.42 0.00 0.00 0.00 0.00 0.00 46.02 45.60 1roe n GLY 43 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1roe n ALA 44 N -1.19 1.48 -3.19 4.61 0.00 -1.26 -5.01 120.51 115.95 1roe n ALA 44 Ca 0.00 -0.76 -0.11 0.00 0.00 0.00 0.00 53.44 52.57 1roe n ALA 44 Cb 0.37 -0.23 -0.04 0.00 0.00 0.00 0.00 19.45 19.56 1roe n ALA 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1roe n SER 46 N -0.90 0.23 0.30 0.00 3.41 -1.26 -4.19 113.62 111.21 1roe n SER 46 Ca -0.02 -1.25 0.20 0.00 -0.26 0.00 0.00 58.87 57.55 1roe n SER 46 Cb 0.61 -0.03 1.08 0.00 -0.26 0.00 0.00 64.21 65.61 1roe n SER 46 CO 0.00 0.00 0.00 0.74 -0.16 0.00 0.00 175.04 175.62 1roe h THR 47 N 3.12 0.00 -0.67 6.66 2.02 -1.92 -0.86 112.91 121.27 1roe h THR 47 Ca 0.00 -0.03 -0.25 0.00 0.77 0.00 0.00 66.41 66.90 1roe h THR 47 Cb 1.00 0.93 -0.15 0.00 -1.74 0.00 0.00 68.15 68.18 1roe h THR 47 CO 0.00 0.00 0.26 0.00 0.37 0.00 0.00 175.52 176.15 1roe n ALA 49 N -0.62 0.00 0.00 0.00 0.00 -0.33 -4.37 120.51 115.19 1roe n ALA 49 Ca 0.42 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.86 1roe n ALA 49 Cb 1.33 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.78 1roe n ALA 49 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1roe n GLY 50 N 5.00 -2.13 0.00 0.00 0.00 -1.24 -4.46 105.19 102.35 1roe n GLY 50 Ca 0.00 -1.39 0.00 0.00 0.00 0.00 0.00 46.02 44.63 1roe n GLY 50 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1roe n LYS 51 N -1.15 0.00 -1.66 1.61 4.81 0.75 -4.45 118.16 118.07 1roe n LYS 51 Ca 0.00 0.00 -0.02 0.00 -0.87 0.00 0.00 58.31 57.42 1roe n LYS 51 Cb 0.00 0.00 -0.00 0.00 0.02 0.00 0.00 35.03 35.05 1roe n LYS 51 CO 0.00 0.00 0.00 1.47 1.17 0.00 0.00 177.40 180.04 1roe n LEU 52 N 0.00 0.00 -0.08 3.14 -0.00 -1.26 0.02 117.00 118.82 1roe n LEU 52 Ca 0.00 -0.40 -0.18 0.00 -0.00 0.00 0.00 56.01 55.43 1roe n LEU 52 Cb 0.00 0.47 -0.13 0.00 -0.00 0.00 0.00 43.42 43.76 1roe n LEU 52 CO 0.00 -0.11 -1.14 0.00 -0.00 0.00 0.00 177.39 176.13 1roe n LEU 53 N 0.00 2.51 0.00 1.47 -0.00 -0.92 -3.81 117.00 116.25 1roe n LEU 53 Ca -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 56.01 56.00 1roe n LEU 53 Cb 0.09 -0.79 0.00 0.00 -0.00 0.00 0.00 43.42 42.72 1roe n LEU 53 CO 0.04 0.85 0.00 -1.84 -0.00 0.00 0.00 177.39 176.44 1roe n GLU 54 N -3.26 0.00 0.00 1.47 0.28 -1.19 -3.69 120.64 114.25 1roe n GLU 54 Ca -0.39 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.61 1roe n GLU 54 Cb 1.03 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.90 1roe n GLU 54 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1roe n GLY 55 N 0.00 0.00 0.00 -1.84 0.00 -1.22 -4.72 105.19 97.41 1roe n GLY 55 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1roe n GLY 55 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1roe n GLU 56 N 0.00 0.00 -2.20 1.61 4.07 -1.23 -1.52 120.64 121.37 1roe n GLU 56 Ca 0.00 0.00 -0.16 0.00 -0.06 0.00 0.00 57.16 56.94 1roe n GLU 56 Cb 0.00 0.00 0.08 0.00 -0.06 0.00 0.00 31.44 31.46 1roe n GLU 56 CO 0.00 0.00 0.00 1.33 -0.06 0.00 0.00 177.13 178.40 1roe n VAL 57 N -0.48 0.00 -3.98 6.31 0.24 -1.25 0.24 118.33 119.40 1roe n VAL 57 Ca 0.00 -1.27 -0.10 0.00 -2.04 0.00 0.00 64.34 60.94 1roe n VAL 57 Cb 0.00 -0.90 -0.11 0.00 -1.47 0.00 0.00 33.84 31.36 1roe n VAL 57 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 1roe s ASP 58 N -3.94 0.31 -0.11 -1.34 2.15 0.73 -4.58 116.67 109.88 1roe s ASP 58 Ca 0.48 -0.45 0.17 0.00 0.43 0.00 0.00 52.55 53.18 1roe s ASP 58 Cb -0.03 0.08 -0.24 0.00 -0.30 0.00 0.00 42.92 42.43 1roe s ASP 58 CO 0.32 -0.25 0.34 0.00 -0.17 0.00 0.00 175.17 175.40 1roe n GLN 59 N 1.74 0.66 -3.96 4.34 6.02 -1.26 -1.64 117.38 123.29 1roe n GLN 59 Ca -0.23 0.07 -0.34 0.00 -0.01 0.00 0.00 57.00 56.50 1roe n GLN 59 Cb 0.55 -1.62 -0.00 0.00 1.02 0.00 0.00 30.24 30.19 1roe n GLN 59 CO 0.00 0.00 0.00 0.43 -1.01 0.00 0.00 177.06 176.48 1roe n SER 60 N -2.79 -2.66 0.00 1.08 7.64 -1.26 -4.81 113.62 110.82 1roe n SER 60 Ca -0.24 -1.13 0.00 0.00 1.01 0.00 0.00 58.87 58.52 1roe n SER 60 Cb 1.04 -2.57 0.00 0.00 -1.01 0.00 0.00 64.21 61.67 1roe n SER 60 CO 0.00 0.00 0.00 -0.90 -3.01 0.00 0.00 175.04 171.13 1roe n ASP 61 N -2.65 0.38 -3.62 6.43 5.75 -1.26 -5.13 116.55 116.45 1roe n ASP 61 Ca -0.19 0.00 -0.07 0.00 -0.01 0.00 0.00 54.79 54.51 1roe n ASP 61 Cb 0.63 0.01 -0.06 0.00 -1.03 0.00 0.00 41.12 40.67 1roe n ASP 61 CO 0.00 0.00 0.00 -1.58 -0.11 0.00 0.00 177.20 175.51 1roe s GLN 62 N -1.09 0.37 0.17 0.11 0.74 -1.26 -4.99 119.66 113.71 1roe s GLN 62 Ca 0.00 0.25 0.15 0.00 0.05 0.00 0.00 55.36 55.81 1roe s GLN 62 Cb 0.00 0.18 0.74 0.00 1.10 0.00 0.00 33.01 35.02 1roe s GLN 62 CO 0.00 -0.08 1.47 -1.13 -0.55 0.00 0.00 175.29 174.99 1roe n SER 63 N 1.32 0.35 0.09 6.67 3.41 -1.26 -2.16 113.62 122.04 1roe n SER 63 Ca -0.09 0.63 0.18 0.00 -0.26 0.00 0.00 58.87 59.33 1roe n SER 63 Cb 0.57 -0.69 0.72 0.00 -0.26 0.00 0.00 64.21 64.55 1roe n SER 63 CO 0.00 0.00 0.00 0.15 -0.16 0.00 0.00 175.04 175.03 1roe h PHE 64 N 0.00 0.00 -2.77 7.33 3.04 -2.06 -3.40 116.94 119.08 1roe h PHE 64 Ca 0.00 0.00 -0.14 0.00 3.98 0.00 0.00 57.97 61.81 1roe h PHE 64 Cb 0.12 0.00 -0.28 0.00 2.56 0.00 0.00 35.95 38.36 1roe h PHE 64 CO 0.00 0.00 -0.36 -0.48 -2.02 0.00 0.00 178.31 175.45 1roe s LEU 65 N -8.44 0.07 0.00 0.59 2.34 -0.92 -4.97 118.68 107.35 1roe s LEU 65 Ca -0.05 0.77 0.00 0.00 0.06 0.00 0.00 54.13 54.91 1roe s LEU 65 Cb 0.18 1.14 0.00 0.00 -0.56 0.00 0.00 46.19 46.95 1roe s LEU 65 CO 0.67 -0.18 0.00 0.47 -1.06 0.00 0.00 176.35 176.24 1roe n ASP 66 N 4.27 0.00 0.22 1.48 8.00 -1.26 -4.59 116.55 124.66 1roe n ASP 66 Ca -0.24 0.00 0.10 0.00 0.71 0.00 0.00 54.79 55.36 1roe n ASP 66 Cb 0.54 0.00 0.45 0.00 -0.02 0.00 0.00 41.12 42.09 1roe n ASP 66 CO 0.00 0.00 0.00 -0.78 -0.39 0.00 0.00 177.20 176.03 1roe h ASP 67 N 0.00 0.00 0.00 -2.24 1.82 -1.96 -2.75 116.42 111.28 1roe h ASP 67 Ca 0.00 0.00 -0.00 0.00 -0.39 0.00 0.00 57.03 56.64 1roe h ASP 67 Cb 0.00 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.01 1roe h ASP 67 CO 0.00 0.21 -0.00 -0.78 -1.61 0.00 0.00 179.24 177.06 1roe h ASP 68 N 0.00 -0.00 -0.17 2.28 3.58 -1.93 1.42 116.42 121.60 1roe h ASP 68 Ca -0.00 -0.64 -0.01 0.00 0.42 0.00 0.00 57.03 56.79 1roe h ASP 68 Cb 0.77 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 41.81 1roe h ASP 68 CO 0.03 0.64 0.05 0.06 -2.88 0.00 0.00 179.24 177.14 1roe h GLN 69 N -0.65 0.27 0.00 0.28 3.07 -1.88 -2.09 115.11 114.11 1roe h GLN 69 Ca -0.00 -0.06 -0.07 0.00 0.09 0.00 0.00 58.65 58.61 1roe h GLN 69 Cb 0.64 -0.04 -0.01 0.00 0.08 0.00 0.00 27.48 28.16 1roe h GLN 69 CO 0.00 0.39 -0.33 0.82 0.09 0.00 0.00 178.83 179.81 1roe h ILE 70 N 0.09 0.65 -1.31 1.86 2.04 -1.54 -2.81 117.51 116.48 1roe h ILE 70 Ca 0.05 -1.57 0.38 0.00 1.00 0.00 0.00 64.86 64.72 1roe h ILE 70 Cb 0.24 2.06 -0.05 0.00 -0.74 0.00 0.00 36.82 38.33 1roe h ILE 70 CO -0.00 0.32 1.08 1.05 0.00 0.00 0.00 178.15 180.60 1roe h GLU 71 N 0.00 0.00 -3.18 2.37 4.11 0.27 -2.61 114.58 115.54 1roe h GLU 71 Ca -0.00 0.00 -0.55 0.00 0.07 0.00 0.00 59.36 58.88 1roe h GLU 71 Cb 1.03 0.00 -0.40 0.00 0.50 0.00 0.00 28.75 29.88 1roe h GLU 71 CO 0.04 0.00 -0.77 0.15 0.07 0.00 0.00 179.01 178.50 1roe s LYS 72 N -4.75 0.44 0.55 1.06 -0.14 -1.06 -2.17 119.74 113.66 1roe s LYS 72 Ca -0.04 -0.72 0.00 0.00 -1.36 0.00 0.00 55.97 53.85 1roe s LYS 72 Cb 0.21 -1.61 0.00 0.00 -1.68 0.00 0.00 37.83 34.75 1roe s LYS 72 CO 0.72 -0.96 0.00 0.41 -0.76 0.00 0.00 175.35 174.76 1roe n GLY 73 N 5.07 -4.46 1.96 -3.33 0.00 -0.98 0.32 105.19 103.77 1roe n GLY 73 Ca -0.05 -0.62 -0.17 0.00 0.00 0.00 0.00 46.02 45.18 1roe n GLY 73 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1roe n PHE 74 N -1.00 0.54 0.00 1.61 3.72 -0.33 -2.24 117.46 119.76 1roe n PHE 74 Ca 0.00 -1.34 0.00 0.00 -0.05 0.00 0.00 57.45 56.06 1roe n PHE 74 Cb 0.03 -0.18 0.00 0.00 -0.94 0.00 0.00 39.48 38.39 1roe n PHE 74 CO 0.00 0.00 0.00 1.55 -0.05 0.00 0.00 176.76 178.26 1roe n VAL 75 N -0.71 0.00 -2.06 -4.37 3.14 -1.26 -4.36 118.33 108.72 1roe n VAL 75 Ca -0.11 0.00 -0.42 0.00 -2.96 0.00 0.00 64.34 60.85 1roe n VAL 75 Cb 0.34 -0.30 0.00 0.00 -1.06 0.00 0.00 33.84 32.83 1roe n VAL 75 CO 0.00 0.00 0.00 0.18 -6.46 0.00 0.00 176.83 170.55 1roe n LEU 76 N -1.14 6.29 0.05 6.55 4.32 -1.26 -4.18 117.00 127.63 1roe n LEU 76 Ca 0.00 -4.15 -0.19 0.00 -0.02 0.00 0.00 56.01 51.65 1roe n LEU 76 Cb 0.00 -1.66 -0.09 0.00 -1.62 0.00 0.00 43.42 40.04 1roe n LEU 76 CO 0.00 0.88 0.09 0.74 -1.22 0.00 0.00 177.39 177.87 1roe h THR 77 N 4.40 1.30 0.00 -5.08 2.02 -1.86 1.31 112.91 115.00 1roe h THR 77 Ca 0.51 -2.30 0.00 0.00 0.77 0.00 0.00 66.41 65.39 1roe h THR 77 Cb 0.71 2.41 0.00 0.00 -1.74 0.00 0.00 68.15 69.53 1roe h THR 77 CO 1.73 0.71 0.00 0.00 0.37 0.00 0.00 175.52 178.32 1roe n VAL 79 N -2.32 0.00 -2.83 0.00 0.31 -0.98 -4.95 118.33 107.56 1roe n VAL 79 Ca -0.00 -0.30 -0.41 0.00 -0.01 0.00 0.00 64.34 63.62 1roe n VAL 79 Cb 0.10 0.99 -0.04 0.00 -0.91 0.00 0.00 33.84 33.98 1roe n VAL 79 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1roe s ALA 80 N -1.79 3.28 -0.13 3.52 0.00 0.45 -4.85 121.76 122.22 1roe s ALA 80 Ca 0.03 0.44 -0.03 0.00 0.00 0.00 0.00 51.96 52.40 1roe s ALA 80 Cb 0.06 -3.17 -0.03 0.00 0.00 0.00 0.00 23.12 19.98 1roe s ALA 80 CO 0.34 -0.04 -0.02 -0.47 0.00 0.00 0.00 175.76 175.57 1roe s TYR 81 N 0.21 3.07 -0.37 0.00 5.04 -0.65 -3.73 117.35 120.92 1roe s TYR 81 Ca 0.44 -0.12 -0.28 0.00 -2.44 0.00 0.00 57.07 54.67 1roe s TYR 81 Cb -0.22 -1.90 -0.01 0.00 0.35 0.00 0.00 41.96 40.18 1roe s TYR 81 CO 0.26 0.13 1.68 -1.25 -1.34 0.00 0.00 175.55 175.04 1roe s PRO 82 N -0.04 3.38 -0.10 4.97 0.04 -1.22 0.26 135.00 142.30 1roe s PRO 82 Ca 0.02 1.24 0.13 0.00 0.04 0.00 0.00 61.00 62.43 1roe s PRO 82 Cb -0.13 -4.15 0.26 0.00 0.04 0.00 0.00 34.50 30.52 1roe s PRO 82 CO 0.02 -1.80 1.17 2.89 0.04 0.00 0.00 177.00 179.32 1roe n ARG 83 N 8.36 2.13 -3.66 4.56 -4.01 0.14 -4.33 116.66 119.85 1roe n ARG 83 Ca 0.21 -2.31 -0.04 0.00 -1.04 0.00 0.00 57.85 54.66 1roe n ARG 83 Cb 0.47 -1.42 0.02 0.00 -3.04 0.00 0.00 32.46 28.50 1roe n ARG 83 CO 0.00 0.00 0.00 0.43 -3.04 0.00 0.00 177.63 175.02 1roe n SER 84 N -0.88 -1.77 -4.78 2.89 7.64 -1.18 -4.97 113.62 110.57 1roe n SER 84 Ca 0.13 -2.03 -0.33 0.00 1.01 0.00 0.00 58.87 57.65 1roe n SER 84 Cb 0.57 2.90 0.04 0.00 -1.01 0.00 0.00 64.21 66.70 1roe n SER 84 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 1roe s ASP 85 N -3.17 5.30 0.20 6.43 -1.08 -0.58 -4.13 116.67 119.64 1roe s ASP 85 Ca 0.19 1.93 -0.06 0.00 -0.52 0.00 0.00 52.55 54.09 1roe s ASP 85 Cb -0.03 -2.54 -0.02 0.00 -1.46 0.00 0.00 42.92 38.86 1roe s ASP 85 CO 0.07 -1.50 0.27 0.00 0.52 0.00 0.00 175.17 174.52 1roe n LYS 87 N -0.27 0.66 0.00 0.00 -0.00 -1.25 -0.41 118.16 116.88 1roe n LYS 87 Ca -0.02 -2.02 0.00 0.00 -0.00 0.00 0.00 58.31 56.27 1roe n LYS 87 Cb 0.64 -1.46 0.00 0.00 -0.00 0.00 0.00 35.03 34.21 1roe n LYS 87 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.40 176.51 1roe n ILE 88 N 2.17 0.00 -3.56 0.58 2.08 0.45 -3.75 119.36 117.33 1roe n ILE 88 Ca 0.14 0.00 -0.09 0.00 0.56 0.00 0.00 62.75 63.37 1roe n ILE 88 Cb 0.59 0.00 -0.04 0.00 -0.75 0.00 0.00 39.64 39.44 1roe n ILE 88 CO 0.00 0.00 0.00 -0.22 0.56 0.00 0.00 176.55 176.89 1roe s LEU 89 N 0.00 -0.32 0.00 1.39 0.20 -0.56 0.56 118.68 119.95 1roe s LEU 89 Ca 0.00 0.23 0.00 0.00 0.69 0.00 0.00 54.13 55.05 1roe s LEU 89 Cb 0.00 1.79 0.00 0.00 -0.43 0.00 0.00 46.19 47.55 1roe s LEU 89 CO 0.00 -0.38 0.36 0.35 -0.29 0.00 0.00 176.35 176.40 1roe n THR 90 N 0.37 0.04 1.43 3.68 -2.24 -0.04 0.27 114.28 117.79 1roe n THR 90 Ca -0.08 -0.35 0.01 0.00 -2.27 0.00 0.00 64.05 61.36 1roe n THR 90 Cb 0.59 1.29 0.04 0.00 -2.10 0.00 0.00 70.33 70.15 1roe n THR 90 CO 0.00 0.00 0.00 -3.20 -0.57 0.00 0.00 175.07 171.30 1roe n ASN 91 N -0.02 0.78 -4.00 3.42 5.15 0.12 -4.76 115.26 115.96 1roe n ASN 91 Ca 0.00 -2.03 -0.09 0.00 -0.60 0.00 0.00 54.58 51.85 1roe n ASN 91 Cb 0.10 -0.21 -0.06 0.00 -0.53 0.00 0.00 39.78 39.08 1roe n ASN 91 CO 0.00 0.00 0.00 -1.58 1.40 0.00 0.00 177.26 177.08 1roe s GLN 92 N -1.66 1.44 0.00 1.20 -0.44 -1.25 -4.82 119.66 114.13 1roe s GLN 92 Ca 0.06 -1.26 0.00 0.00 -2.50 0.00 0.00 55.36 51.66 1roe s GLN 92 Cb 0.03 0.44 0.00 0.00 -1.64 0.00 0.00 33.01 31.84 1roe s GLN 92 CO 0.03 -0.58 0.00 -0.85 0.50 0.00 0.00 175.29 174.39 1roe n GLU 93 N -0.34 0.00 0.00 1.67 0.00 -1.26 -3.63 120.64 117.08 1roe n GLU 93 Ca -0.03 0.00 0.01 0.00 0.00 0.00 0.00 57.16 57.15 1roe n GLU 93 Cb 0.63 0.00 0.07 0.00 0.00 0.00 0.00 31.44 32.14 1roe n GLU 93 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.13 177.52 1roe n GLU 94 N 0.00 0.15 0.33 3.44 1.02 -1.26 -1.18 120.64 123.13 1roe n GLU 94 Ca 0.00 0.00 0.15 0.00 -0.02 0.00 0.00 57.16 57.29 1roe n GLU 94 Cb 0.00 -1.26 0.77 0.00 -0.02 0.00 0.00 31.44 30.94 1roe n GLU 94 CO 0.00 0.00 0.00 0.93 1.18 0.00 0.00 177.13 179.24 1roe h GLU 95 N 0.00 0.00 -1.24 3.49 5.08 -1.79 -1.72 114.58 118.40 1roe h GLU 95 Ca 0.00 0.00 0.36 0.00 -1.00 0.00 0.00 59.36 58.72 1roe h GLU 95 Cb 0.00 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.20 1roe h GLU 95 CO 0.00 0.00 1.06 -0.07 -1.00 0.00 0.00 179.01 179.00 1roe h LEU 96 N 0.00 0.00 -1.16 1.33 3.38 0.57 -3.38 115.31 116.04 1roe h LEU 96 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1roe h LEU 96 Cb 0.75 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.50 1roe h LEU 96 CO -0.00 0.00 0.00 -1.22 0.09 0.00 0.00 178.44 177.31