#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 0.40 0.00 2.01 -1.26 -3.68 115.64 113.19 1roe s THR 2 Ca 0.00 -0.65 0.07 0.00 0.31 0.00 0.00 61.69 61.42 1roe s THR 2 Cb 0.00 -0.94 0.01 0.00 0.01 0.00 0.00 72.50 71.58 1roe s THR 2 CO 0.00 -0.36 0.55 -0.31 -0.69 0.00 0.00 174.62 173.81 1roe s TYR 3 N -2.54 2.90 0.02 4.92 2.02 0.30 -4.84 117.35 120.13 1roe s TYR 3 Ca -0.05 -0.33 -0.04 0.00 -0.37 0.00 0.00 57.07 56.29 1roe s TYR 3 Cb -0.01 -2.29 -0.01 0.00 -0.40 0.00 0.00 41.96 39.25 1roe s TYR 3 CO -0.03 -0.32 0.05 0.21 -1.57 0.00 0.00 175.55 173.89 1roe s LYS 4 N -4.32 0.47 0.13 -0.62 2.36 -1.24 -2.67 119.74 113.85 1roe s LYS 4 Ca 0.52 -0.65 -0.13 0.00 -2.55 0.00 0.00 55.97 53.17 1roe s LYS 4 Cb -0.10 0.18 0.01 0.00 -1.05 0.00 0.00 37.83 36.88 1roe s LYS 4 CO 0.33 -0.10 0.34 0.14 1.55 0.00 0.00 175.35 177.60 1roe s VAL 5 N -1.99 0.08 -0.09 4.02 -7.23 0.11 -0.99 120.40 114.31 1roe s VAL 5 Ca -0.10 -0.95 -0.01 0.00 -1.81 0.00 0.00 61.98 59.10 1roe s VAL 5 Cb -0.05 -1.43 0.03 0.00 0.56 0.00 0.00 36.38 35.49 1roe s VAL 5 CO -0.02 -0.37 -0.02 -0.89 -0.31 0.00 0.00 175.10 173.49 1roe s THR 6 N -3.87 0.56 0.00 5.32 2.01 -0.15 -2.48 115.64 117.03 1roe s THR 6 Ca 0.08 -0.02 0.00 0.00 0.31 0.00 0.00 61.69 62.06 1roe s THR 6 Cb 0.03 -0.69 0.00 0.00 0.01 0.00 0.00 72.50 71.84 1roe s THR 6 CO -0.08 0.27 0.00 0.00 -0.69 0.00 0.00 174.62 174.13 1roe n LEU 7 N 5.09 0.00 0.00 4.42 -0.00 -0.06 0.20 117.00 126.64 1roe n LEU 7 Ca -0.09 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.92 1roe n LEU 7 Cb 0.50 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.92 1roe n LEU 7 CO 0.12 0.00 0.00 1.33 -0.00 0.00 0.00 177.39 178.84 1roe n VAL 8 N 0.00 0.00 0.00 1.47 0.24 0.21 -0.54 118.33 119.71 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 -0.09 7.34 1.74 -1.23 -1.67 116.66 122.75 1roe n ARG 9 Ca 0.00 0.00 -0.12 0.00 -0.77 0.00 0.00 57.85 56.96 1roe n ARG 9 Cb 0.00 0.00 -0.05 0.00 -1.02 0.00 0.00 32.46 31.39 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 -1.86 0.51 0.00 5.56 -0.04 -1.26 -0.78 135.00 137.13 1roe n PRO 10 Ca 0.00 0.39 0.00 0.00 -0.04 0.00 0.00 63.50 63.85 1roe n PRO 10 Cb 0.00 -1.59 0.00 0.00 -0.04 0.00 0.00 33.50 31.87 1roe n PRO 10 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1roe n ASP 11 N -4.49 0.00 -0.47 3.54 -0.08 -1.26 -4.93 116.55 108.86 1roe n ASP 11 Ca -0.20 0.00 -0.01 0.00 -1.51 0.00 0.00 54.79 53.07 1roe n ASP 11 Cb 0.50 0.00 -0.01 0.00 2.34 0.00 0.00 41.12 43.95 1roe n ASP 11 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1roe n GLY 12 N 0.00 0.70 3.95 0.27 0.00 -1.26 -5.12 105.19 103.72 1roe n GLY 12 Ca 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.78 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 -0.13 5.60 -0.20 1.61 0.01 -1.26 -4.94 113.70 114.39 1roe s SER 13 Ca 0.00 0.35 -0.14 0.00 1.31 0.00 0.00 55.95 57.47 1roe s SER 13 Cb 0.00 -1.42 0.06 0.00 0.21 0.00 0.00 66.02 64.87 1roe s SER 13 CO 0.00 -0.94 0.51 -1.61 0.41 0.00 0.00 173.24 171.61 1roe s GLU 14 N -4.75 0.54 0.00 12.44 2.02 -1.26 -3.50 118.70 124.18 1roe s GLU 14 Ca 0.52 0.85 0.00 0.00 0.02 0.00 0.00 54.97 56.36 1roe s GLU 14 Cb -0.10 0.13 0.00 0.00 0.10 0.00 0.00 34.13 34.26 1roe s GLU 14 CO 0.40 -0.12 0.00 0.25 0.02 0.00 0.00 175.26 175.81 1roe n THR 15 N 3.70 0.00 -3.50 3.63 -2.24 0.30 -4.89 114.28 111.28 1roe n THR 15 Ca -0.19 0.00 -0.16 0.00 -2.27 0.00 0.00 64.05 61.43 1roe n THR 15 Cb 0.56 0.00 -0.05 0.00 -2.10 0.00 0.00 70.33 68.75 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 -2.18 0.00 0.29 4.28 -1.32 -1.24 -0.88 115.64 114.58 1roe s THR 16 Ca 0.00 0.00 0.06 0.00 -1.21 0.00 0.00 61.69 60.54 1roe s THR 16 Cb 0.00 -1.00 -0.02 0.00 -1.51 0.00 0.00 72.50 69.97 1roe s THR 16 CO 0.00 0.00 0.21 2.30 -2.21 0.00 0.00 174.62 174.92 1roe n ILE 17 N 0.57 0.00 -3.84 5.08 -5.35 -1.04 -4.80 119.36 109.98 1roe n ILE 17 Ca -0.18 -2.00 -0.12 0.00 -0.27 0.00 0.00 62.75 60.18 1roe n ILE 17 Cb 0.59 0.94 -0.10 0.00 -1.74 0.00 0.00 39.64 39.33 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 -2.96 -0.03 -0.03 7.28 -4.77 -1.26 -0.72 116.67 114.19 1roe s ASP 18 Ca 0.29 -0.14 -0.03 0.00 -3.30 0.00 0.00 52.55 49.38 1roe s ASP 18 Cb 0.01 0.23 0.01 0.00 -1.09 0.00 0.00 42.92 42.09 1roe s ASP 18 CO 0.21 -0.39 0.09 -0.69 0.70 0.00 0.00 175.17 175.08 1roe s VAL 19 N -1.39 -0.00 -1.50 2.11 1.01 -1.09 -4.83 120.40 114.70 1roe s VAL 19 Ca -0.14 0.02 0.00 0.00 0.00 0.00 0.00 61.98 61.85 1roe s VAL 19 Cb -0.07 -0.13 0.00 0.00 0.00 0.00 0.00 36.38 36.18 1roe s VAL 19 CO 0.02 0.01 0.28 -0.81 0.00 0.00 0.00 175.10 174.59 1roe n PRO 20 N 3.13 0.37 -0.96 2.72 -0.04 -1.26 -0.54 135.00 138.41 1roe n PRO 20 Ca -0.13 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.33 1roe n PRO 20 Cb 0.59 -1.09 0.00 0.00 -0.04 0.00 0.00 33.50 32.96 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 -0.09 -1.73 -2.73 0.54 2.13 -1.24 -4.68 120.64 112.83 1roe n GLU 21 Ca 0.00 0.43 -0.09 0.00 0.66 0.00 0.00 57.16 58.17 1roe n GLU 21 Cb 0.05 -4.86 0.08 0.00 0.27 0.00 0.00 31.44 26.97 1roe n GLU 21 CO 0.00 0.00 0.00 -3.47 -0.41 0.00 0.00 177.13 173.25 1roe n ASP 22 N -0.87 -0.98 -3.63 4.31 2.03 -1.26 -4.87 116.55 111.28 1roe n ASP 22 Ca 0.00 -2.78 -0.10 0.00 0.52 0.00 0.00 54.79 52.43 1roe n ASP 22 Cb 0.43 0.68 -0.04 0.00 -0.72 0.00 0.00 41.12 41.48 1roe n ASP 22 CO 0.00 0.00 0.00 -0.70 -1.92 0.00 0.00 177.20 174.58 1roe s GLU 23 N -0.78 1.13 0.77 -0.67 2.56 -1.26 -5.11 118.70 115.34 1roe s GLU 23 Ca 0.25 -0.71 -0.13 0.00 0.00 0.00 0.00 54.97 54.38 1roe s GLU 23 Cb 0.39 0.49 0.18 0.00 2.00 0.00 0.00 34.13 37.19 1roe s GLU 23 CO -0.05 -0.45 1.03 0.66 -0.56 0.00 0.00 175.26 175.88 1roe n TYR 24 N -0.26 -3.99 0.68 5.30 4.01 -1.26 -2.55 117.16 119.09 1roe n TYR 24 Ca -0.15 -0.91 0.01 0.00 -0.16 0.00 0.00 57.90 56.69 1roe n TYR 24 Cb 0.64 -0.80 0.07 0.00 -0.31 0.00 0.00 39.34 38.93 1roe n TYR 24 CO 0.00 0.00 0.00 0.44 -0.46 0.00 0.00 176.86 176.84 1roe n ILE 25 N -3.48 0.55 0.94 -0.72 -5.35 -1.15 -3.50 119.36 106.64 1roe n ILE 25 Ca 0.13 -0.24 0.13 0.00 -0.27 0.00 0.00 62.75 62.50 1roe n ILE 25 Cb 0.45 -0.50 0.58 0.00 -1.74 0.00 0.00 39.64 38.43 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 0.12 0.00 0.19 7.28 4.32 -1.26 0.74 117.00 128.38 1roe n LEU 26 Ca 0.05 0.50 0.04 0.00 -0.02 0.00 0.00 56.01 56.58 1roe n LEU 26 Cb 0.44 -0.50 0.36 0.00 -1.62 0.00 0.00 43.42 42.10 1roe n LEU 26 CO 0.06 -0.03 0.70 -0.78 -1.22 0.00 0.00 177.39 176.11 1roe h ASP 27 N 0.00 0.00 0.77 -1.43 1.82 -1.90 -0.19 116.42 115.48 1roe h ASP 27 Ca 0.00 0.00 -0.19 0.00 -0.39 0.00 0.00 57.03 56.45 1roe h ASP 27 Cb 0.46 0.00 -0.03 0.00 0.68 0.00 0.00 39.33 40.44 1roe h ASP 27 CO 0.00 0.39 -1.34 -0.37 -1.61 0.00 0.00 179.24 176.31 1roe h VAL 28 N 0.00 0.66 -0.43 2.25 -1.51 -0.73 -2.77 116.25 113.72 1roe h VAL 28 Ca -0.00 -2.22 0.13 0.00 -1.23 0.00 0.00 66.70 63.37 1roe h VAL 28 Cb 0.78 2.19 -0.02 0.00 -2.13 0.00 0.00 31.29 32.11 1roe h VAL 28 CO 0.05 0.38 0.76 0.00 -1.23 0.00 0.00 177.57 177.53 1roe h ALA 29 N 1.33 2.18 -0.43 5.19 0.00 0.22 2.87 119.26 130.62 1roe h ALA 29 Ca -0.16 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.74 1roe h ALA 29 Cb 1.65 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.47 1roe h ALA 29 CO 0.06 -0.98 0.00 0.39 0.00 0.00 0.00 179.25 178.72 1roe n GLU 30 N -3.16 0.00 -0.28 0.00 -0.58 -1.09 0.20 120.64 115.74 1roe n GLU 30 Ca 0.09 0.00 0.24 0.00 -0.42 0.00 0.00 57.16 57.07 1roe n GLU 30 Cb 0.91 -0.32 0.57 0.00 -0.57 0.00 0.00 31.44 32.04 1roe n GLU 30 CO 0.00 0.00 0.00 1.05 -0.48 0.00 0.00 177.13 177.70 1roe h GLU 31 N 0.00 0.29 0.13 3.49 4.11 -1.32 1.51 114.58 122.78 1roe h GLU 31 Ca 0.00 -0.02 -0.34 0.00 0.07 0.00 0.00 59.36 59.08 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 0.19 -1.76 0.37 0.07 0.00 0.00 179.01 177.88 1roe h GLN 32 N 0.29 0.28 -0.28 1.06 5.75 0.45 -3.49 115.11 119.16 1roe h GLN 32 Ca 0.53 -0.48 0.00 0.00 -0.15 0.00 0.00 58.65 58.55 1roe h GLN 32 Cb 1.52 0.18 0.00 0.00 1.07 0.00 0.00 27.48 30.25 1roe h GLN 32 CO -0.18 1.15 0.00 0.41 -2.65 0.00 0.00 178.83 177.56 1roe n GLY 33 N 1.82 0.62 0.00 2.39 0.00 0.52 -4.89 105.19 105.64 1roe n GLY 33 Ca -0.24 -0.78 0.00 0.00 0.00 0.00 0.00 46.02 45.01 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 -0.14 0.00 -1.16 0.99 4.77 0.55 -4.45 117.00 117.56 1roe n LEU 34 Ca 0.00 0.00 -0.05 0.00 -0.03 0.00 0.00 56.01 55.93 1roe n LEU 34 Cb 0.47 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.54 1roe n LEU 34 CO 0.00 0.00 -0.05 -0.67 -1.33 0.00 0.00 177.39 175.34 1roe n ASP 35 N 0.00 -1.41 -0.04 -1.43 2.03 -1.26 -4.72 116.55 109.71 1roe n ASP 35 Ca 0.00 0.13 -0.22 0.00 0.52 0.00 0.00 54.79 55.23 1roe n ASP 35 Cb 0.00 -1.62 -0.13 0.00 -0.72 0.00 0.00 41.12 38.65 1roe n ASP 35 CO 0.00 0.00 0.00 -0.07 -1.92 0.00 0.00 177.20 175.21 1roe h LEU 36 N 0.00 0.22 -9.59 -2.67 3.38 -1.89 -3.46 115.31 101.30 1roe h LEU 36 Ca -0.11 -0.73 -0.52 0.00 0.09 0.00 0.00 57.88 56.61 1roe h LEU 36 Cb 0.35 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 41.01 1roe h LEU 36 CO 0.16 1.64 0.30 -2.16 0.09 0.00 0.00 178.44 178.48 1roe s PRO 37 N -2.45 4.66 -0.73 1.13 0.04 -1.26 -5.00 135.00 131.39 1roe s PRO 37 Ca -0.25 1.35 -0.21 0.00 0.04 0.00 0.00 61.00 61.93 1roe s PRO 37 Cb 0.06 -3.36 0.09 0.00 0.04 0.00 0.00 34.50 31.33 1roe s PRO 37 CO 0.69 0.29 0.99 -0.06 0.04 0.00 0.00 177.00 178.94 1roe s PHE 38 N -0.22 2.83 0.00 0.56 0.08 -1.26 -4.89 117.98 115.08 1roe s PHE 38 Ca 0.44 -0.83 0.00 0.00 0.12 0.00 0.00 56.93 56.65 1roe s PHE 38 Cb -0.23 -4.27 0.00 0.00 -0.57 0.00 0.00 43.02 37.95 1roe s PHE 38 CO 0.28 -1.57 0.00 0.43 -0.10 0.00 0.00 175.22 174.26 1roe n SER 39 N 7.25 0.00 -0.11 1.36 7.64 -1.26 -5.01 113.62 123.49 1roe n SER 39 Ca 0.04 0.00 -0.21 0.00 1.01 0.00 0.00 58.87 59.71 1roe n SER 39 Cb 0.46 0.00 -0.09 0.00 -1.01 0.00 0.00 64.21 63.58 1roe n SER 39 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1roe n ARG 41 N -3.71 -1.74 0.00 0.00 1.74 -1.26 -4.57 116.66 107.12 1roe n ARG 41 Ca -0.42 0.28 0.00 0.00 -0.77 0.00 0.00 57.85 56.94 1roe n ARG 41 Cb 0.84 -4.55 0.00 0.00 -1.02 0.00 0.00 32.46 27.72 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 -1.21 0.79 -0.12 7.54 0.00 -1.26 -5.03 120.51 121.23 1roe n ALA 42 Ca -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 53.44 53.37 1roe n ALA 42 Cb 0.32 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.77 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 0.35 0.70 2.43 0.00 0.00 -1.26 -5.04 105.19 102.36 1roe n GLY 43 Ca 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 46.02 45.98 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 -0.08 2.76 -3.73 4.61 0.00 -1.26 -5.12 120.51 117.69 1roe n ALA 44 Ca 0.00 -1.97 0.01 0.00 0.00 0.00 0.00 53.44 51.48 1roe n ALA 44 Cb 0.03 -0.79 -0.00 0.00 0.00 0.00 0.00 19.45 18.69 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 -0.66 0.38 0.22 0.00 7.64 -1.26 -4.50 113.62 115.44 1roe n SER 46 Ca -0.05 -1.93 0.15 0.00 1.01 0.00 0.00 58.87 58.04 1roe n SER 46 Cb 0.61 -0.19 0.46 0.00 -1.01 0.00 0.00 64.21 64.09 1roe n SER 46 CO 0.00 0.00 0.00 0.71 -3.01 0.00 0.00 175.04 172.74 1roe h THR 47 N 6.71 0.00 0.00 0.44 1.35 -1.95 -2.91 112.91 116.56 1roe h THR 47 Ca -0.15 -0.64 0.00 0.00 -0.55 0.00 0.00 66.41 65.07 1roe h THR 47 Cb 1.60 1.61 0.00 0.00 -1.73 0.00 0.00 68.15 69.63 1roe h THR 47 CO 0.02 0.00 -1.16 0.00 -0.25 0.00 0.00 175.52 174.13 1roe n ALA 49 N -1.84 -0.17 0.00 0.00 0.00 -1.10 -4.32 120.51 113.08 1roe n ALA 49 Ca 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 53.44 53.40 1roe n ALA 49 Cb 0.44 -0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.88 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 -0.11 2.23 0.00 0.00 0.00 -1.21 -4.62 105.19 101.48 1roe n GLY 50 Ca 0.00 -1.74 0.00 0.00 0.00 0.00 0.00 46.02 44.28 1roe n GLY 50 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1roe n LYS 51 N 1.90 0.00 -1.14 1.61 5.02 0.24 -4.69 118.16 121.10 1roe n LYS 51 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 1roe n LYS 51 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.01 1roe n LYS 51 CO 0.00 0.00 0.00 1.47 -0.52 0.00 0.00 177.40 178.35 1roe n LEU 52 N 0.00 0.00 -0.05 -0.35 -0.00 -1.23 -0.91 117.00 114.46 1roe n LEU 52 Ca 0.00 0.00 -0.22 0.00 -0.00 0.00 0.00 56.01 55.79 1roe n LEU 52 Cb 0.00 0.00 -0.13 0.00 -0.00 0.00 0.00 43.42 43.29 1roe n LEU 52 CO 0.00 0.00 -0.68 0.00 -0.00 0.00 0.00 177.39 176.71 1roe n LEU 53 N 0.00 2.27 0.00 1.47 -0.00 -1.07 -1.53 117.00 118.14 1roe n LEU 53 Ca 0.00 0.31 0.00 0.00 -0.00 0.00 0.00 56.01 56.32 1roe n LEU 53 Cb 0.00 -1.05 0.00 0.00 -0.00 0.00 0.00 43.42 42.37 1roe n LEU 53 CO 0.00 0.58 0.00 -1.84 -0.00 0.00 0.00 177.39 176.13 1roe n GLU 54 N -3.94 0.00 0.00 1.47 0.28 -1.26 -4.19 120.64 113.00 1roe n GLU 54 Ca -0.32 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.68 1roe n GLU 54 Cb 0.88 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.75 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 -1.24 -4.78 105.19 97.33 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 -1.27 1.61 4.07 -1.25 -1.53 120.64 122.27 1roe n GLU 56 Ca 0.00 0.00 -0.04 0.00 -0.06 0.00 0.00 57.16 57.06 1roe n GLU 56 Cb 0.00 0.00 0.02 0.00 -0.06 0.00 0.00 31.44 31.40 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 0.00 0.00 -4.01 6.31 0.24 -1.26 -0.18 118.33 119.43 1roe n VAL 57 Ca 0.00 -0.37 -0.08 0.00 -2.04 0.00 0.00 64.34 61.84 1roe n VAL 57 Cb 0.00 -1.04 -0.10 0.00 -1.47 0.00 0.00 33.84 31.23 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 -1.78 0.33 -0.12 -1.34 2.15 0.69 -4.48 116.67 112.11 1roe s ASP 58 Ca 0.13 -0.69 0.16 0.00 0.43 0.00 0.00 52.55 52.58 1roe s ASP 58 Cb -0.01 0.15 0.28 0.00 -0.30 0.00 0.00 42.92 43.04 1roe s ASP 58 CO 0.08 -0.44 1.14 0.00 -0.17 0.00 0.00 175.17 175.79 1roe n GLN 59 N 0.93 1.18 0.00 4.34 10.64 -1.26 -2.30 117.38 130.90 1roe n GLN 59 Ca -0.20 -2.50 0.00 0.00 -1.83 0.00 0.00 57.00 52.47 1roe n GLN 59 Cb 0.58 -1.40 0.00 0.00 -0.86 0.00 0.00 30.24 28.56 1roe n GLN 59 CO 0.00 0.00 0.00 0.45 -1.83 0.00 0.00 177.06 175.68 1roe n SER 60 N -1.25 0.00 -3.97 2.61 2.88 -1.26 -4.36 113.62 108.27 1roe n SER 60 Ca 0.15 0.00 -0.13 0.00 -1.33 0.00 0.00 58.87 57.56 1roe n SER 60 Cb 0.66 0.00 -0.13 0.00 -0.75 0.00 0.00 64.21 63.99 1roe n SER 60 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 1roe s ASP 61 N -4.00 0.46 0.00 -3.46 -1.08 -1.26 -5.10 116.67 102.23 1roe s ASP 61 Ca 0.00 -0.28 0.00 0.00 -0.52 0.00 0.00 52.55 51.75 1roe s ASP 61 Cb 0.00 0.01 0.00 0.00 -1.46 0.00 0.00 42.92 41.47 1roe s ASP 61 CO 0.00 -0.10 0.00 1.67 0.52 0.00 0.00 175.17 177.26 1roe n GLN 62 N 2.30 0.00 0.00 4.34 0.00 -1.26 -5.11 117.38 117.65 1roe n GLN 62 Ca -0.18 0.00 0.00 0.00 -0.00 0.00 0.00 57.00 56.82 1roe n GLN 62 Cb 0.57 0.00 0.00 0.00 0.00 0.00 0.00 30.24 30.81 1roe n GLN 62 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.06 177.49 1roe n SER 63 N 0.00 -1.02 -3.70 1.69 7.64 -1.26 -2.84 113.62 114.12 1roe n SER 63 Ca 0.00 0.00 -0.41 0.00 1.01 0.00 0.00 58.87 59.47 1roe n SER 63 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 1roe n SER 63 CO 0.00 0.00 0.00 0.33 -3.01 0.00 0.00 175.04 172.36 1roe n PHE 64 N 0.00 2.68 -4.75 1.43 -0.00 -1.26 -4.93 117.46 110.64 1roe n PHE 64 Ca 0.00 -2.75 -0.32 0.00 -0.00 0.00 0.00 57.45 54.38 1roe n PHE 64 Cb 0.00 -1.74 -0.16 0.00 -0.00 0.00 0.00 39.48 37.58 1roe n PHE 64 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.76 176.25 1roe s LEU 65 N -1.73 2.13 0.00 -2.13 1.02 -1.13 -4.97 118.68 111.87 1roe s LEU 65 Ca 0.44 -0.59 0.00 0.00 0.02 0.00 0.00 54.13 54.00 1roe s LEU 65 Cb 0.14 -1.45 0.00 0.00 0.02 0.00 0.00 46.19 44.90 1roe s LEU 65 CO -0.04 0.09 0.00 0.47 0.02 0.00 0.00 176.35 176.90 1roe n ASP 66 N 3.98 0.00 0.22 2.29 8.00 -1.26 -4.82 116.55 124.96 1roe n ASP 66 Ca -0.20 0.00 0.08 0.00 0.71 0.00 0.00 54.79 55.39 1roe n ASP 66 Cb 0.52 0.00 0.48 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 0.61 -2.24 1.82 -1.95 -2.77 116.42 111.89 1roe h ASP 67 Ca 0.00 0.00 -0.03 0.00 -0.39 0.00 0.00 57.03 56.61 1roe h ASP 67 Cb 0.00 0.00 0.01 0.00 0.68 0.00 0.00 39.33 40.02 1roe h ASP 67 CO 0.00 0.26 -0.29 -0.78 -1.61 0.00 0.00 179.24 176.82 1roe h ASP 68 N 0.00 -0.69 -0.89 2.28 1.82 -1.94 2.46 116.42 119.46 1roe h ASP 68 Ca -0.00 0.02 0.11 0.00 -0.39 0.00 0.00 57.03 56.77 1roe h ASP 68 Cb 0.68 0.18 -0.08 0.00 0.68 0.00 0.00 39.33 40.79 1roe h ASP 68 CO 0.03 -0.35 0.53 0.06 -1.61 0.00 0.00 179.24 177.90 1roe h GLN 69 N -1.09 0.83 0.00 0.28 -0.00 -1.85 0.24 115.11 113.51 1roe h GLN 69 Ca -0.08 -0.05 0.00 0.00 -0.00 0.00 0.00 58.65 58.52 1roe h GLN 69 Cb 0.62 -0.19 0.00 0.00 -0.00 0.00 0.00 27.48 27.92 1roe h GLN 69 CO 0.14 0.55 -0.39 -0.89 -0.00 0.00 0.00 178.83 178.24 1roe n ILE 70 N -4.71 0.13 0.21 1.86 5.41 -1.04 -2.70 119.36 118.52 1roe n ILE 70 Ca 0.16 -0.09 0.01 0.00 1.00 0.00 0.00 62.75 63.83 1roe n ILE 70 Cb 0.32 -0.07 0.08 0.00 -0.71 0.00 0.00 39.64 39.25 1roe n ILE 70 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 176.55 176.47 1roe h GLU 71 N 0.00 0.00 0.00 0.38 4.81 0.78 -1.86 114.58 118.69 1roe h GLU 71 Ca 0.00 0.00 -0.07 0.00 -0.13 0.00 0.00 59.36 59.16 1roe h GLU 71 Cb 0.58 0.00 -0.07 0.00 0.63 0.00 0.00 28.75 29.89 1roe h GLU 71 CO 0.00 0.00 -0.16 1.63 -0.73 0.00 0.00 179.01 179.75 1roe n LYS 72 N -2.00 0.00 0.00 1.92 4.01 -0.58 -2.58 118.16 118.92 1roe n LYS 72 Ca -0.00 -0.54 0.00 0.00 -0.51 0.00 0.00 58.31 57.26 1roe n LYS 72 Cb 0.74 0.31 0.00 0.00 -0.51 0.00 0.00 35.03 35.57 1roe n LYS 72 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 1roe n GLY 73 N 0.00 2.79 3.84 0.72 0.00 -0.70 -3.39 105.19 108.46 1roe n GLY 73 Ca -0.15 0.18 -0.22 0.00 0.00 0.00 0.00 46.02 45.84 1roe n GLY 73 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1roe s PHE 74 N 0.00 2.72 0.00 1.61 0.08 -1.26 -3.47 117.98 117.67 1roe s PHE 74 Ca 0.00 -0.47 0.00 0.00 0.12 0.00 0.00 56.93 56.58 1roe s PHE 74 Cb 0.00 -2.06 0.00 0.00 -0.57 0.00 0.00 43.02 40.39 1roe s PHE 74 CO 0.00 -0.01 0.82 0.28 -0.10 0.00 0.00 175.22 176.21 1roe n VAL 75 N -1.45 0.00 -3.98 -0.44 0.31 -1.26 -4.47 118.33 107.03 1roe n VAL 75 Ca 0.02 1.32 -0.31 0.00 -0.01 0.00 0.00 64.34 65.36 1roe n VAL 75 Cb 0.62 -2.23 -0.16 0.00 -0.91 0.00 0.00 33.84 31.16 1roe n VAL 75 CO 0.00 0.00 0.00 -0.76 -1.32 0.00 0.00 176.83 174.75 1roe s LEU 76 N -3.20 2.69 0.50 7.52 1.43 -1.26 -4.26 118.68 122.10 1roe s LEU 76 Ca 0.00 -1.15 0.33 0.00 -1.03 0.00 0.00 54.13 52.28 1roe s LEU 76 Cb 0.00 -1.28 1.48 0.00 0.03 0.00 0.00 46.19 46.42 1roe s LEU 76 CO 0.00 -0.20 1.98 0.74 0.23 0.00 0.00 176.35 179.10 1roe h THR 77 N 6.62 0.00 0.00 5.49 2.02 -1.81 0.73 112.91 125.96 1roe h THR 77 Ca -0.21 -0.34 0.00 0.00 0.77 0.00 0.00 66.41 66.64 1roe h THR 77 Cb 1.07 1.25 0.00 0.00 -1.74 0.00 0.00 68.15 68.73 1roe h THR 77 CO 0.44 0.00 -0.33 0.00 0.37 0.00 0.00 175.52 176.00 1roe n VAL 79 N -1.88 0.00 -3.05 0.00 0.31 -0.30 -4.95 118.33 108.46 1roe n VAL 79 Ca 0.05 -0.45 -0.40 0.00 -0.01 0.00 0.00 64.34 63.53 1roe n VAL 79 Cb 0.39 1.07 -0.05 0.00 -0.91 0.00 0.00 33.84 34.35 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 -0.24 3.39 -0.17 3.52 0.00 0.24 -4.89 121.76 123.62 1roe s ALA 80 Ca 0.00 0.19 -0.02 0.00 0.00 0.00 0.00 51.96 52.13 1roe s ALA 80 Cb 0.00 -2.92 -0.02 0.00 0.00 0.00 0.00 23.12 20.18 1roe s ALA 80 CO 0.00 0.06 -0.07 -0.47 0.00 0.00 0.00 175.76 175.28 1roe s TYR 81 N 0.05 2.92 -0.25 0.00 6.14 -0.97 -2.96 117.35 122.27 1roe s TYR 81 Ca 0.36 -0.67 -0.28 0.00 0.64 0.00 0.00 57.07 57.12 1roe s TYR 81 Cb -0.19 -1.97 -0.04 0.00 0.42 0.00 0.00 41.96 40.18 1roe s TYR 81 CO 0.21 -0.30 2.00 -1.25 0.64 0.00 0.00 175.55 176.85 1roe s PRO 82 N 0.78 3.29 -0.09 4.97 0.04 -1.06 0.25 135.00 143.18 1roe s PRO 82 Ca -0.03 1.78 0.14 0.00 0.04 0.00 0.00 61.00 62.93 1roe s PRO 82 Cb -0.15 -4.27 0.21 0.00 0.04 0.00 0.00 34.50 30.33 1roe s PRO 82 CO 0.02 -1.91 1.10 2.89 0.04 0.00 0.00 177.00 179.14 1roe n ARG 83 N 8.52 1.63 -3.75 4.56 -4.01 0.74 -4.31 116.66 120.03 1roe n ARG 83 Ca 0.26 -2.26 -0.02 0.00 -1.04 0.00 0.00 57.85 54.79 1roe n ARG 83 Cb 0.46 -1.34 -0.01 0.00 -3.04 0.00 0.00 32.46 28.53 1roe n ARG 83 CO 0.00 0.00 0.00 -1.12 -3.04 0.00 0.00 177.63 173.47 1roe s SER 84 N -2.35 -0.12 0.36 2.89 0.01 -1.19 -4.97 113.70 108.32 1roe s SER 84 Ca 0.23 -0.40 -0.28 0.00 1.31 0.00 0.00 55.95 56.81 1roe s SER 84 Cb 0.20 0.42 -0.11 0.00 0.21 0.00 0.00 66.02 66.75 1roe s SER 84 CO 0.02 -0.80 1.41 -0.62 0.41 0.00 0.00 173.24 173.67 1roe s ASP 85 N -3.04 6.52 0.31 2.44 2.15 -1.00 -3.99 116.67 120.06 1roe s ASP 85 Ca 0.14 2.90 0.08 0.00 0.43 0.00 0.00 52.55 56.11 1roe s ASP 85 Cb -0.00 -2.66 -0.06 0.00 -0.30 0.00 0.00 42.92 39.90 1roe s ASP 85 CO 0.02 -0.73 -0.08 0.00 -0.17 0.00 0.00 175.17 174.20 1roe n LYS 87 N -0.69 0.62 0.00 0.00 3.00 -1.25 -0.98 118.16 118.85 1roe n LYS 87 Ca -0.05 -2.03 0.00 0.00 -0.00 0.00 0.00 58.31 56.23 1roe n LYS 87 Cb 0.63 -1.47 0.00 0.00 0.00 0.00 0.00 35.03 34.19 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 2.39 0.00 -3.58 3.15 2.08 0.52 -3.95 119.36 119.97 1roe n ILE 88 Ca 0.15 0.00 -0.05 0.00 0.56 0.00 0.00 62.75 63.41 1roe n ILE 88 Cb 0.58 0.00 -0.02 0.00 -0.75 0.00 0.00 39.64 39.45 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 -0.20 0.00 1.39 0.20 -0.09 0.68 118.68 120.66 1roe s LEU 89 Ca 0.00 -0.03 0.00 0.00 0.69 0.00 0.00 54.13 54.79 1roe s LEU 89 Cb 0.00 1.61 0.00 0.00 -0.43 0.00 0.00 46.19 47.37 1roe s LEU 89 CO 0.00 -0.39 0.04 0.35 -0.29 0.00 0.00 176.35 176.06 1roe n THR 90 N -0.20 0.00 0.20 3.68 -2.24 -0.67 0.83 114.28 115.88 1roe n THR 90 Ca -0.03 -0.35 -0.05 0.00 -2.27 0.00 0.00 64.05 61.35 1roe n THR 90 Cb 0.60 1.03 0.10 0.00 -2.10 0.00 0.00 70.33 69.96 1roe n THR 90 CO 0.00 0.00 0.00 0.59 -0.57 0.00 0.00 175.07 175.09 1roe n ASN 91 N -0.63 3.11 -3.69 3.42 5.03 0.04 -4.37 115.26 118.18 1roe n ASN 91 Ca 0.00 -2.52 -0.14 0.00 0.87 0.00 0.00 54.58 52.80 1roe n ASN 91 Cb 0.01 -0.61 -0.07 0.00 -1.02 0.00 0.00 39.78 38.09 1roe n ASN 91 CO 0.00 0.00 0.00 -1.58 -1.83 0.00 0.00 177.26 173.85 1roe s GLN 92 N -1.41 0.83 0.00 3.52 -0.44 -1.26 -4.81 119.66 116.09 1roe s GLN 92 Ca 0.21 -0.22 0.00 0.00 -2.50 0.00 0.00 55.36 52.86 1roe s GLN 92 Cb 0.17 0.37 0.00 0.00 -1.64 0.00 0.00 33.01 31.92 1roe s GLN 92 CO 0.05 -0.26 0.04 -0.85 0.50 0.00 0.00 175.29 174.77 1roe n GLU 93 N 0.87 0.00 0.00 1.67 0.28 -1.22 -3.34 120.64 118.90 1roe n GLU 93 Ca -0.20 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.80 1roe n GLU 93 Cb 0.58 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.45 1roe n GLU 93 CO 0.00 0.00 0.00 -0.85 -0.16 0.00 0.00 177.13 176.12 1roe n GLU 94 N 0.00 0.00 -0.43 3.44 0.28 -1.26 -2.86 120.64 119.80 1roe n GLU 94 Ca 0.00 0.13 0.36 0.00 -0.16 0.00 0.00 57.16 57.48 1roe n GLU 94 Cb 0.09 -1.56 0.64 0.00 1.43 0.00 0.00 31.44 32.05 1roe n GLU 94 CO 0.00 0.00 0.00 1.49 -0.16 0.00 0.00 177.13 178.46 1roe h GLU 95 N 0.00 0.12 -1.19 3.44 4.22 -1.74 0.66 114.58 120.09 1roe h GLU 95 Ca 0.00 -0.01 -0.56 0.00 0.08 0.00 0.00 59.36 58.88 1roe h GLU 95 Cb 0.11 -0.03 -0.24 0.00 0.50 0.00 0.00 28.75 29.10 1roe h GLU 95 CO 0.00 0.08 0.72 1.28 -2.18 0.00 0.00 179.01 178.91 1roe n LEU 96 N -4.64 7.29 0.00 1.64 4.32 -1.10 -4.74 117.00 119.77 1roe n LEU 96 Ca 0.36 -3.95 0.00 0.00 -0.02 0.00 0.00 56.01 52.39 1roe n LEU 96 Cb 1.37 -1.01 0.00 0.00 -1.62 0.00 0.00 43.42 42.17 1roe n LEU 96 CO 0.23 1.39 0.03 -1.22 -1.22 0.00 0.00 177.39 176.60