#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 0.45 0.00 2.01 -1.26 -3.67 115.64 113.25 1roe s THR 2 Ca 0.00 -0.65 0.08 0.00 0.31 0.00 0.00 61.69 61.43 1roe s THR 2 Cb 0.00 -0.89 0.02 0.00 0.01 0.00 0.00 72.50 71.64 1roe s THR 2 CO 0.00 -0.36 0.61 -0.31 -0.69 0.00 0.00 174.62 173.87 1roe s TYR 3 N -2.38 2.59 0.03 4.92 2.02 -0.03 -4.82 117.35 119.68 1roe s TYR 3 Ca -0.06 -0.44 -0.03 0.00 -0.37 0.00 0.00 57.07 56.17 1roe s TYR 3 Cb -0.01 -2.37 -0.02 0.00 -0.40 0.00 0.00 41.96 39.16 1roe s TYR 3 CO -0.02 -0.55 0.03 0.21 -1.57 0.00 0.00 175.55 173.65 1roe s LYS 4 N -4.42 0.46 0.20 -0.62 2.36 -1.24 -2.66 119.74 113.83 1roe s LYS 4 Ca 0.56 -0.71 -0.12 0.00 -2.55 0.00 0.00 55.97 53.15 1roe s LYS 4 Cb -0.09 0.18 0.00 0.00 -1.05 0.00 0.00 37.83 36.86 1roe s LYS 4 CO 0.34 -0.10 0.41 0.14 1.55 0.00 0.00 175.35 177.70 1roe s VAL 5 N -2.15 0.03 -0.07 4.02 -7.23 0.61 -1.02 120.40 114.60 1roe s VAL 5 Ca -0.09 -1.25 -0.02 0.00 -1.81 0.00 0.00 61.98 58.81 1roe s VAL 5 Cb -0.04 -1.92 0.03 0.00 0.56 0.00 0.00 36.38 35.01 1roe s VAL 5 CO -0.03 -0.14 0.04 -0.89 -0.31 0.00 0.00 175.10 173.77 1roe s THR 6 N -3.97 0.13 0.00 5.32 2.01 -0.13 -2.29 115.64 116.72 1roe s THR 6 Ca 0.17 0.21 0.00 0.00 0.31 0.00 0.00 61.69 62.39 1roe s THR 6 Cb 0.01 -0.38 0.00 0.00 0.01 0.00 0.00 72.50 72.13 1roe s THR 6 CO 0.03 0.17 0.00 0.00 -0.69 0.00 0.00 174.62 174.13 1roe n LEU 7 N 5.22 0.00 0.00 4.42 -0.00 -0.14 0.18 117.00 126.67 1roe n LEU 7 Ca -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.96 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 0.09 0.00 0.00 1.33 -0.00 0.00 0.00 177.39 178.81 1roe n VAL 8 N 0.00 0.00 0.04 1.47 0.24 0.11 -0.33 118.33 119.85 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 -1.12 -1.42 116.66 123.09 1roe n ARG 9 Ca 0.00 0.00 -0.16 0.00 -0.77 0.00 0.00 57.85 56.92 1roe n ARG 9 Cb 0.00 -0.02 -0.07 0.00 -1.02 0.00 0.00 32.46 31.35 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 -2.80 0.53 -0.02 5.56 -0.04 -1.26 -0.00 135.00 136.97 1roe n PRO 10 Ca 0.00 0.42 0.00 0.00 -0.04 0.00 0.00 63.50 63.88 1roe n PRO 10 Cb 0.00 -1.61 0.00 0.00 -0.04 0.00 0.00 33.50 31.85 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 -4.45 0.00 0.00 3.54 -0.08 -1.26 -4.92 116.55 109.38 1roe n ASP 11 Ca -0.27 -0.44 0.00 0.00 -1.51 0.00 0.00 54.79 52.57 1roe n ASP 11 Cb 0.58 0.00 0.00 0.00 2.34 0.00 0.00 41.12 44.04 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 0.07 3.77 0.27 0.00 -1.26 -5.10 105.19 102.94 1roe n GLY 12 Ca 0.00 -0.04 -0.38 0.00 0.00 0.00 0.00 46.02 45.60 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 -0.89 6.17 -0.01 1.61 0.01 -1.26 -4.92 113.70 114.41 1roe s SER 13 Ca 0.00 2.49 -0.02 0.00 1.31 0.00 0.00 55.95 59.73 1roe s SER 13 Cb 0.00 -2.62 -0.00 0.00 0.21 0.00 0.00 66.02 63.61 1roe s SER 13 CO 0.00 -0.93 0.04 -1.83 0.41 0.00 0.00 173.24 170.92 1roe s GLU 14 N -2.49 0.15 0.00 12.44 4.04 -1.26 -2.81 118.70 128.78 1roe s GLU 14 Ca 0.61 -0.14 0.00 0.00 0.04 0.00 0.00 54.97 55.48 1roe s GLU 14 Cb -0.34 0.06 0.00 0.00 0.02 0.00 0.00 34.13 33.87 1roe s GLU 14 CO 0.42 -0.03 0.00 0.25 -1.84 0.00 0.00 175.26 174.06 1roe n THR 15 N 2.56 0.00 -3.52 1.83 -2.24 0.55 -4.90 114.28 108.56 1roe n THR 15 Ca -0.16 0.00 -0.18 0.00 -2.27 0.00 0.00 64.05 61.44 1roe n THR 15 Cb 0.58 0.00 -0.06 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 -1.04 0.00 0.26 4.28 -1.32 -1.25 -0.97 115.64 115.60 1roe s THR 16 Ca 0.00 -0.01 0.04 0.00 -1.21 0.00 0.00 61.69 60.51 1roe s THR 16 Cb 0.00 -0.99 -0.02 0.00 -1.51 0.00 0.00 72.50 69.98 1roe s THR 16 CO 0.00 -0.01 0.16 2.30 -2.21 0.00 0.00 174.62 174.86 1roe n ILE 17 N 0.89 0.00 -3.85 5.08 -5.35 -0.97 -4.79 119.36 110.38 1roe n ILE 17 Ca -0.19 -1.71 -0.10 0.00 -0.27 0.00 0.00 62.75 60.48 1roe n ILE 17 Cb 0.57 0.75 -0.08 0.00 -1.74 0.00 0.00 39.64 39.14 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 -2.70 0.04 -0.06 7.28 -4.77 -1.25 -0.28 116.67 114.92 1roe s ASP 18 Ca 0.23 -0.37 -0.05 0.00 -3.30 0.00 0.00 52.55 49.06 1roe s ASP 18 Cb 0.01 0.29 0.02 0.00 -1.09 0.00 0.00 42.92 42.15 1roe s ASP 18 CO 0.16 -0.56 0.15 -0.69 0.70 0.00 0.00 175.17 174.93 1roe s VAL 19 N -2.57 -0.01 -1.87 2.11 1.01 -1.09 -4.84 120.40 113.15 1roe s VAL 19 Ca -0.05 0.03 0.00 0.00 0.00 0.00 0.00 61.98 61.96 1roe s VAL 19 Cb -0.01 -0.22 0.00 0.00 0.00 0.00 0.00 36.38 36.15 1roe s VAL 19 CO -0.04 0.01 0.29 -0.81 0.00 0.00 0.00 175.10 174.56 1roe n PRO 20 N 3.21 0.32 -1.12 2.72 -0.04 -1.26 -0.85 135.00 137.99 1roe n PRO 20 Ca -0.15 0.00 -0.04 0.00 -0.04 0.00 0.00 63.50 63.27 1roe n PRO 20 Cb 0.58 -1.02 -0.02 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 -0.39 -1.87 -2.77 0.54 2.13 -1.24 -4.70 120.64 112.35 1roe n GLU 21 Ca 0.00 0.63 -0.09 0.00 0.66 0.00 0.00 57.16 58.36 1roe n GLU 21 Cb 0.01 -5.09 0.08 0.00 0.27 0.00 0.00 31.44 26.71 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 -1.05 -1.41 0.00 4.31 2.03 -1.26 -4.90 116.55 114.27 1roe n ASP 22 Ca -0.04 -3.08 0.00 0.00 0.52 0.00 0.00 54.79 52.19 1roe n ASP 22 Cb 0.53 1.04 0.00 0.00 -0.72 0.00 0.00 41.12 41.97 1roe n ASP 22 CO 0.00 0.00 0.00 -1.84 -1.92 0.00 0.00 177.20 173.44 1roe n GLU 23 N -0.03 0.00 -3.87 -0.67 0.28 -1.26 -5.12 120.64 109.95 1roe n GLU 23 Ca 0.05 0.00 -0.09 0.00 -0.16 0.00 0.00 57.16 56.96 1roe n GLU 23 Cb 0.76 0.00 -0.00 0.00 1.43 0.00 0.00 31.44 33.63 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 2.41 0.17 -0.21 -1.84 1.51 -1.26 -4.53 117.35 113.60 1roe s TYR 24 Ca 0.00 -0.71 0.00 0.00 -1.01 0.00 0.00 57.07 55.36 1roe s TYR 24 Cb 0.00 0.63 0.02 0.00 -0.11 0.00 0.00 41.96 42.50 1roe s TYR 24 CO 0.00 -1.37 0.93 0.44 -1.11 0.00 0.00 175.55 174.43 1roe n ILE 25 N -0.50 0.87 0.55 2.71 -5.35 -1.21 -3.62 119.36 112.81 1roe n ILE 25 Ca -0.05 -0.05 0.12 0.00 -0.27 0.00 0.00 62.75 62.50 1roe n ILE 25 Cb 0.60 -0.88 0.25 0.00 -1.74 0.00 0.00 39.64 37.86 1roe n ILE 25 CO 0.00 0.00 0.00 -0.07 -1.76 0.00 0.00 176.55 174.72 1roe h LEU 26 N 0.82 0.00 -1.26 7.28 4.07 -1.92 1.26 115.31 125.56 1roe h LEU 26 Ca 0.01 -0.12 -0.07 0.00 0.08 0.00 0.00 57.88 57.79 1roe h LEU 26 Cb 0.95 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 42.68 1roe h LEU 26 CO 0.03 0.06 -0.33 -0.78 -1.08 0.00 0.00 178.44 176.34 1roe h ASP 27 N 0.00 0.00 0.77 -0.43 1.82 -1.91 0.24 116.42 116.91 1roe h ASP 27 Ca 0.00 0.00 -0.17 0.00 -0.39 0.00 0.00 57.03 56.47 1roe h ASP 27 Cb 0.77 0.00 -0.03 0.00 0.68 0.00 0.00 39.33 40.75 1roe h ASP 27 CO 0.00 0.33 -1.33 -0.37 -1.61 0.00 0.00 179.24 176.25 1roe h VAL 28 N 0.00 0.57 -0.44 2.25 -1.51 -1.49 -2.83 116.25 112.79 1roe h VAL 28 Ca -0.00 -2.07 0.13 0.00 -1.23 0.00 0.00 66.70 63.53 1roe h VAL 28 Cb 0.70 2.10 -0.02 0.00 -2.13 0.00 0.00 31.29 31.94 1roe h VAL 28 CO 0.04 0.32 0.76 0.00 -1.23 0.00 0.00 177.57 177.46 1roe h ALA 29 N 1.40 2.20 0.00 5.19 0.00 0.37 3.00 119.26 131.42 1roe h ALA 29 Ca -0.15 -0.02 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 -0.99 -0.10 0.39 0.00 0.00 0.00 179.25 178.60 1roe n GLU 30 N -3.18 0.05 -0.20 0.00 1.02 -1.10 0.28 120.64 117.52 1roe n GLU 30 Ca 0.09 0.02 0.19 0.00 -0.02 0.00 0.00 57.16 57.44 1roe n GLU 30 Cb 0.92 -0.48 0.54 0.00 -0.02 0.00 0.00 31.44 32.40 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 -0.10 0.33 0.15 3.49 4.11 -1.30 1.10 114.58 122.36 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 0.10 -0.07 -0.00 0.00 0.50 0.00 0.00 28.75 29.28 1roe h GLU 31 CO 0.00 0.22 -1.76 0.37 0.07 0.00 0.00 179.01 177.91 1roe h GLN 32 N 0.34 0.32 0.00 1.06 5.75 0.48 -3.49 115.11 119.57 1roe h GLN 32 Ca 0.42 -0.55 0.00 0.00 -0.15 0.00 0.00 58.65 58.38 1roe h GLN 32 Cb 1.13 0.20 0.00 0.00 1.07 0.00 0.00 27.48 29.88 1roe h GLN 32 CO -0.13 1.22 0.00 0.41 -2.65 0.00 0.00 178.83 177.68 1roe n GLY 33 N 1.84 0.81 0.00 2.39 0.00 0.38 -4.90 105.19 105.71 1roe n GLY 33 Ca -0.24 -0.65 0.00 0.00 0.00 0.00 0.00 46.02 45.13 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 -1.66 0.99 4.77 0.79 -4.45 117.00 117.43 1roe n LEU 34 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 1roe n LEU 34 Cb 0.27 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.36 1roe n LEU 34 CO 0.00 -0.05 0.00 -0.67 -1.33 0.00 0.00 177.39 175.34 1roe n ASP 35 N -0.27 -0.51 -0.07 -1.43 2.03 -1.26 -4.57 116.55 110.46 1roe n ASP 35 Ca 0.00 0.26 -0.21 0.00 0.52 0.00 0.00 54.79 55.36 1roe n ASP 35 Cb 0.00 -0.68 -0.12 0.00 -0.72 0.00 0.00 41.12 39.60 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 0.11 -9.58 -2.67 3.38 -1.84 -3.46 115.31 101.25 1roe h LEU 36 Ca 0.00 -0.67 -0.53 0.00 0.09 0.00 0.00 57.88 56.77 1roe h LEU 36 Cb 0.51 -0.04 -0.03 0.00 0.09 0.00 0.00 40.66 41.20 1roe h LEU 36 CO 0.00 1.50 0.26 -2.16 0.09 0.00 0.00 178.44 178.13 1roe s PRO 37 N -2.39 4.61 -0.83 1.13 0.04 -1.26 -5.00 135.00 131.30 1roe s PRO 37 Ca -0.25 1.27 -0.21 0.00 0.04 0.00 0.00 61.00 61.85 1roe s PRO 37 Cb 0.05 -3.35 0.10 0.00 0.04 0.00 0.00 34.50 31.33 1roe s PRO 37 CO 0.65 0.29 1.09 -0.06 0.04 0.00 0.00 177.00 179.02 1roe s PHE 38 N -0.21 2.90 0.00 0.56 0.40 -1.26 -4.85 117.98 115.52 1roe s PHE 38 Ca 0.42 -1.02 0.00 0.00 -0.60 0.00 0.00 56.93 55.73 1roe s PHE 38 Cb -0.22 -4.32 0.00 0.00 0.51 0.00 0.00 43.02 38.99 1roe s PHE 38 CO 0.27 -1.59 0.00 0.43 0.70 0.00 0.00 175.22 175.03 1roe n SER 39 N 7.20 0.00 -0.09 1.36 7.64 -1.26 -4.95 113.62 123.52 1roe n SER 39 Ca 0.14 0.00 -0.10 0.00 1.01 0.00 0.00 58.87 59.92 1roe n SER 39 Cb 0.48 0.00 -0.12 0.00 -1.01 0.00 0.00 64.21 63.56 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 -2.77 -1.21 -0.51 0.00 0.63 -1.26 -4.76 116.66 106.79 1roe n ARG 41 Ca -0.30 0.17 -0.01 0.00 -0.92 0.00 0.00 57.85 56.79 1roe n ARG 41 Cb 0.98 -3.50 -0.01 0.00 0.45 0.00 0.00 32.46 30.38 1roe n ARG 41 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1roe n ALA 42 N -4.66 1.75 -3.67 5.13 0.00 -1.26 -5.00 120.51 112.80 1roe n ALA 42 Ca -0.25 -0.14 -0.23 0.00 0.00 0.00 0.00 53.44 52.83 1roe n ALA 42 Cb 0.65 -0.08 0.05 0.00 0.00 0.00 0.00 19.45 20.07 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 0.00 -0.40 0.00 0.00 0.00 -1.26 -4.87 105.19 98.67 1roe n GLY 43 Ca -0.06 0.16 0.00 0.00 0.00 0.00 0.00 46.02 46.12 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 -4.46 1.01 -2.61 4.61 0.00 -1.26 -4.82 120.51 112.97 1roe n ALA 44 Ca -0.17 0.00 -0.29 0.00 0.00 0.00 0.00 53.44 52.98 1roe n ALA 44 Cb 0.62 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 20.00 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 -1.42 1.95 0.23 0.00 3.41 -1.26 -4.67 113.62 111.86 1roe n SER 46 Ca -0.11 -2.91 0.13 0.00 -0.26 0.00 0.00 58.87 55.72 1roe n SER 46 Cb 0.65 -0.39 0.32 0.00 -0.26 0.00 0.00 64.21 64.53 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 1.19 0.00 -0.49 6.66 2.02 -1.96 -3.09 112.91 117.24 1roe h THR 47 Ca -0.00 -0.84 -0.03 0.00 0.77 0.00 0.00 66.41 66.31 1roe h THR 47 Cb 1.07 1.84 -0.02 0.00 -1.74 0.00 0.00 68.15 69.30 1roe h THR 47 CO 0.00 0.00 0.03 0.00 0.37 0.00 0.00 175.52 175.92 1roe n ALA 49 N 0.12 0.00 0.00 0.00 0.00 -1.17 -4.47 120.51 115.00 1roe n ALA 49 Ca 0.27 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.71 1roe n ALA 49 Cb 1.12 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.57 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 2.60 0.00 0.00 0.00 -1.24 -4.76 105.19 106.80 1roe n GLY 50 Ca 0.00 -1.43 0.00 0.00 0.00 0.00 0.00 46.02 44.59 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 1.64 0.00 -0.55 1.61 4.76 0.30 -4.64 118.16 121.28 1roe n LYS 51 Ca 0.00 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 1roe n LYS 51 Cb 0.00 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.19 1roe n LYS 51 CO 0.00 0.00 0.00 1.47 -1.37 0.00 0.00 177.40 177.50 1roe n LEU 52 N 0.00 0.00 -0.03 -0.35 -0.00 -1.24 -1.40 117.00 113.98 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 -0.61 0.17 -0.00 0.00 0.00 177.39 176.95 1roe h LEU 53 N 0.00 0.27 0.00 1.47 -0.00 -1.56 -2.67 115.31 112.82 1roe h LEU 53 Ca 0.00 -0.79 0.00 0.00 -0.00 0.00 0.00 57.88 57.09 1roe h LEU 53 Cb 0.00 -0.09 0.00 0.00 -0.00 0.00 0.00 40.66 40.57 1roe h LEU 53 CO 0.00 1.68 0.00 -1.84 -0.00 0.00 0.00 178.44 178.28 1roe n GLU 54 N -3.91 0.00 0.00 0.17 0.28 -1.23 -4.13 120.64 111.82 1roe n GLU 54 Ca -0.30 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.70 1roe n GLU 54 Cb 0.89 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.76 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 -4.81 105.19 97.30 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 -1.60 1.61 4.07 -1.25 -1.73 120.64 121.73 1roe n GLU 56 Ca 0.00 0.00 -0.08 0.00 -0.06 0.00 0.00 57.16 57.02 1roe n GLU 56 Cb 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 31.44 31.41 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 -0.17 0.00 -4.06 6.31 0.24 -1.25 0.02 118.33 119.42 1roe n VAL 57 Ca 0.00 -0.69 -0.11 0.00 -2.04 0.00 0.00 64.34 61.51 1roe n VAL 57 Cb 0.00 -0.96 -0.11 0.00 -1.47 0.00 0.00 33.84 31.30 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 -2.44 0.70 -0.13 -1.34 -1.08 0.69 -4.54 116.67 108.52 1roe s ASP 58 Ca 0.24 -0.66 0.04 0.00 -0.52 0.00 0.00 52.55 51.65 1roe s ASP 58 Cb -0.02 0.08 -0.11 0.00 -1.46 0.00 0.00 42.92 41.42 1roe s ASP 58 CO 0.16 -0.32 -0.07 0.00 0.52 0.00 0.00 175.17 175.46 1roe n GLN 59 N 1.09 0.96 -3.62 4.34 6.02 -1.26 -2.40 117.38 122.52 1roe n GLN 59 Ca -0.20 0.05 -0.26 0.00 -0.01 0.00 0.00 57.00 56.58 1roe n GLN 59 Cb 0.56 -1.28 -0.02 0.00 1.02 0.00 0.00 30.24 30.52 1roe n GLN 59 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 177.06 174.92 1roe n SER 60 N -2.74 -2.94 0.00 1.08 3.41 -1.26 -4.78 113.62 106.38 1roe n SER 60 Ca -0.22 -0.54 0.00 0.00 -0.26 0.00 0.00 58.87 57.84 1roe n SER 60 Cb 0.79 -2.47 0.00 0.00 -0.26 0.00 0.00 64.21 62.28 1roe n SER 60 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 1roe n ASP 61 N -2.28 0.00 -2.89 4.04 8.00 -1.26 -5.09 116.55 117.06 1roe n ASP 61 Ca 0.03 0.00 -0.13 0.00 0.71 0.00 0.00 54.79 55.40 1roe n ASP 61 Cb 0.51 0.00 0.10 0.00 -0.02 0.00 0.00 41.12 41.71 1roe n ASP 61 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1roe n GLN 62 N -0.86 -1.16 0.00 -1.24 6.02 -1.26 -5.03 117.38 113.85 1roe n GLN 62 Ca 0.00 -0.85 0.00 0.00 -0.01 0.00 0.00 57.00 56.14 1roe n GLN 62 Cb 0.00 -0.65 0.00 0.00 1.02 0.00 0.00 30.24 30.61 1roe n GLN 62 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.06 176.50 1roe n SER 63 N -3.57 4.20 0.11 1.08 2.88 -1.26 -4.75 113.62 112.32 1roe n SER 63 Ca 0.07 0.00 -0.23 0.00 -1.33 0.00 0.00 58.87 57.38 1roe n SER 63 Cb 0.26 0.22 -0.14 0.00 -0.75 0.00 0.00 64.21 63.80 1roe n SER 63 CO 0.00 0.00 0.00 0.15 -1.23 0.00 0.00 175.04 173.96 1roe h PHE 64 N 0.00 1.02 -3.22 0.66 3.57 -2.07 -3.43 116.94 113.47 1roe h PHE 64 Ca 0.00 -0.67 -0.57 0.00 3.53 0.00 0.00 57.97 60.26 1roe h PHE 64 Cb 0.94 -0.07 -0.05 0.00 2.79 0.00 0.00 35.95 39.56 1roe h PHE 64 CO 0.00 1.51 0.59 -0.51 -2.23 0.00 0.00 178.31 177.68 1roe s LEU 65 N -7.79 4.20 0.00 0.59 1.02 -1.26 -4.89 118.68 110.55 1roe s LEU 65 Ca -0.09 1.44 0.00 0.00 0.02 0.00 0.00 54.13 55.49 1roe s LEU 65 Cb 0.05 -3.50 0.00 0.00 0.02 0.00 0.00 46.19 42.76 1roe s LEU 65 CO 0.94 -0.49 0.00 0.47 0.02 0.00 0.00 176.35 177.29 1roe n ASP 66 N 5.36 0.00 0.23 2.29 9.92 -1.26 -4.71 116.55 128.38 1roe n ASP 66 Ca 0.09 0.00 0.12 0.00 -0.53 0.00 0.00 54.79 54.46 1roe n ASP 66 Cb 0.48 0.00 0.47 0.00 -0.64 0.00 0.00 41.12 41.43 1roe n ASP 66 CO 0.00 0.00 0.00 -0.78 0.13 0.00 0.00 177.20 176.55 1roe h ASP 67 N 0.00 0.00 -0.04 -2.24 3.58 -1.94 -2.58 116.42 113.19 1roe h ASP 67 Ca 0.00 0.00 -0.03 0.00 0.42 0.00 0.00 57.03 57.42 1roe h ASP 67 Cb 0.00 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.05 1roe h ASP 67 CO 0.00 0.16 -0.09 -0.78 -2.88 0.00 0.00 179.24 175.66 1roe h ASP 68 N 0.00 0.15 -0.31 2.28 1.82 -1.92 1.57 116.42 120.01 1roe h ASP 68 Ca -0.00 -0.57 -0.15 0.00 -0.39 0.00 0.00 57.03 55.91 1roe h ASP 68 Cb 0.74 -0.04 -0.00 0.00 0.68 0.00 0.00 39.33 40.71 1roe h ASP 68 CO 0.02 0.69 -0.41 0.06 -1.61 0.00 0.00 179.24 178.00 1roe h GLN 69 N -0.39 0.83 0.00 0.28 -0.00 -1.89 -3.03 115.11 110.92 1roe h GLN 69 Ca 0.00 -0.47 0.00 0.00 -0.00 0.00 0.00 58.65 58.18 1roe h GLN 69 Cb 0.67 0.03 0.00 0.00 -0.00 0.00 0.00 27.48 28.18 1roe h GLN 69 CO 0.02 1.11 -0.56 -0.89 -0.00 0.00 0.00 178.83 178.51 1roe n ILE 70 N -4.12 0.35 -0.26 1.86 5.41 -0.98 -3.44 119.36 118.18 1roe n ILE 70 Ca -0.04 -0.26 0.27 0.00 1.00 0.00 0.00 62.75 63.72 1roe n ILE 70 Cb 0.55 -0.15 0.41 0.00 -0.71 0.00 0.00 39.64 39.74 1roe n ILE 70 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 176.55 177.76 1roe n GLU 71 N -2.09 0.01 -2.74 0.38 2.13 0.54 -1.06 120.64 117.81 1roe n GLU 71 Ca 0.04 0.80 -0.03 0.00 0.66 0.00 0.00 57.16 58.63 1roe n GLU 71 Cb 0.43 -1.96 0.08 0.00 0.27 0.00 0.00 31.44 30.26 1roe n GLU 71 CO 0.00 0.00 0.00 1.63 -0.41 0.00 0.00 177.13 178.35 1roe n LYS 72 N -2.97 1.45 0.00 5.31 4.01 -1.01 -2.12 118.16 122.83 1roe n LYS 72 Ca 0.22 -2.52 0.00 0.00 -0.51 0.00 0.00 58.31 55.50 1roe n LYS 72 Cb 1.29 -0.70 0.00 0.00 -0.51 0.00 0.00 35.03 35.11 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 -0.81 3.00 3.98 0.72 0.00 -0.23 -2.84 105.19 109.01 1roe n GLY 73 Ca -0.02 -0.16 -0.19 0.00 0.00 0.00 0.00 46.02 45.65 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 3.12 -0.13 1.61 0.08 -1.24 -3.04 117.98 118.38 1roe s PHE 74 Ca 0.00 -0.21 -0.09 0.00 0.12 0.00 0.00 56.93 56.75 1roe s PHE 74 Cb 0.00 -1.94 -0.06 0.00 -0.57 0.00 0.00 43.02 40.45 1roe s PHE 74 CO 0.00 0.04 -0.21 1.55 -0.10 0.00 0.00 175.22 176.50 1roe n VAL 75 N -1.60 1.09 -2.27 -0.44 3.14 -1.26 -4.42 118.33 112.57 1roe n VAL 75 Ca -0.01 -0.06 -0.43 0.00 -2.96 0.00 0.00 64.34 60.89 1roe n VAL 75 Cb 0.58 -1.84 0.00 0.00 -1.06 0.00 0.00 33.84 31.52 1roe n VAL 75 CO 0.00 0.00 0.00 -0.11 -6.46 0.00 0.00 176.83 170.26 1roe n LEU 76 N -3.86 6.29 0.04 6.55 7.94 -1.26 -4.64 117.00 128.05 1roe n LEU 76 Ca -0.24 -4.37 -0.20 0.00 -1.11 0.00 0.00 56.01 50.09 1roe n LEU 76 Cb 0.58 -1.59 -0.13 0.00 0.53 0.00 0.00 43.42 42.81 1roe n LEU 76 CO 0.06 1.04 0.09 0.74 -1.11 0.00 0.00 177.39 178.21 1roe h THR 77 N 4.19 1.43 0.00 1.96 2.02 -1.83 1.82 112.91 122.49 1roe h THR 77 Ca 0.44 -2.35 0.00 0.00 0.77 0.00 0.00 66.41 65.27 1roe h THR 77 Cb 0.70 2.88 0.00 0.00 -1.74 0.00 0.00 68.15 69.99 1roe h THR 77 CO 1.63 0.68 0.00 0.00 0.37 0.00 0.00 175.52 178.20 1roe n VAL 79 N -1.58 0.00 -2.52 0.00 0.31 -1.10 -4.98 118.33 108.46 1roe n VAL 79 Ca 0.02 -0.48 -0.42 0.00 -0.01 0.00 0.00 64.34 63.44 1roe n VAL 79 Cb 0.10 1.00 -0.03 0.00 -0.91 0.00 0.00 33.84 34.00 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 -0.97 3.35 -0.16 3.52 0.00 0.62 -4.88 121.76 123.24 1roe s ALA 80 Ca 0.00 0.70 -0.04 0.00 0.00 0.00 0.00 51.96 52.62 1roe s ALA 80 Cb 0.01 -3.43 -0.03 0.00 0.00 0.00 0.00 23.12 19.67 1roe s ALA 80 CO 0.03 -0.45 -0.03 -0.47 0.00 0.00 0.00 175.76 174.85 1roe s TYR 81 N 1.31 3.04 -0.35 0.00 5.04 -1.01 -3.29 117.35 122.08 1roe s TYR 81 Ca 0.56 -0.31 -0.28 0.00 -2.44 0.00 0.00 57.07 54.60 1roe s TYR 81 Cb -0.26 -1.98 -0.01 0.00 0.35 0.00 0.00 41.96 40.06 1roe s TYR 81 CO 0.27 -0.06 1.74 -1.25 -1.34 0.00 0.00 175.55 174.91 1roe s PRO 82 N 0.45 3.35 -0.13 4.97 0.04 -1.23 0.25 135.00 142.70 1roe s PRO 82 Ca -0.03 1.32 0.18 0.00 0.04 0.00 0.00 61.00 62.51 1roe s PRO 82 Cb -0.14 -4.18 0.29 0.00 0.04 0.00 0.00 34.50 30.51 1roe s PRO 82 CO 0.03 -1.84 1.15 2.89 0.04 0.00 0.00 177.00 179.26 1roe n ARG 83 N 8.40 1.24 -3.76 4.56 -4.01 0.10 -4.25 116.66 118.95 1roe n ARG 83 Ca 0.22 -2.55 -0.03 0.00 -1.04 0.00 0.00 57.85 54.45 1roe n ARG 83 Cb 0.47 -1.46 -0.01 0.00 -3.04 0.00 0.00 32.46 28.42 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 -2.82 -0.15 0.37 2.89 0.01 -1.18 -4.98 113.70 107.84 1roe s SER 84 Ca 0.31 -0.42 -0.28 0.00 1.31 0.00 0.00 55.95 56.87 1roe s SER 84 Cb 0.27 0.47 -0.10 0.00 0.21 0.00 0.00 66.02 66.87 1roe s SER 84 CO 0.02 -0.88 1.37 -0.62 0.41 0.00 0.00 173.24 173.54 1roe s ASP 85 N -2.99 6.51 0.32 2.44 2.15 -0.91 -3.98 116.67 120.21 1roe s ASP 85 Ca 0.13 2.81 0.09 0.00 0.43 0.00 0.00 52.55 56.01 1roe s ASP 85 Cb -0.01 -2.65 -0.06 0.00 -0.30 0.00 0.00 42.92 39.89 1roe s ASP 85 CO 0.02 -0.73 -0.09 0.00 -0.17 0.00 0.00 175.17 174.20 1roe n LYS 87 N -0.72 0.60 0.00 0.00 3.00 -1.26 -0.95 118.16 118.83 1roe n LYS 87 Ca -0.05 -2.25 0.00 0.00 -0.00 0.00 0.00 58.31 56.01 1roe n LYS 87 Cb 0.63 -1.46 0.00 0.00 0.00 0.00 0.00 35.03 34.20 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 2.27 0.00 -3.61 3.15 2.08 0.47 -4.03 119.36 119.69 1roe n ILE 88 Ca 0.17 0.00 -0.03 0.00 0.56 0.00 0.00 62.75 63.45 1roe n ILE 88 Cb 0.57 0.00 -0.01 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 -0.16 0.00 1.39 0.20 -0.49 0.05 118.68 119.66 1roe s LEU 89 Ca 0.00 -0.11 0.00 0.00 0.69 0.00 0.00 54.13 54.71 1roe s LEU 89 Cb 0.00 1.64 0.00 0.00 -0.43 0.00 0.00 46.19 47.40 1roe s LEU 89 CO 0.00 -0.45 0.19 1.07 -0.29 0.00 0.00 176.35 176.87 1roe n THR 90 N -0.31 0.00 0.55 3.68 5.66 -0.51 0.11 114.28 123.46 1roe n THR 90 Ca -0.05 -0.31 0.04 0.00 -3.05 0.00 0.00 64.05 60.67 1roe n THR 90 Cb 0.61 1.22 0.16 0.00 -1.55 0.00 0.00 70.33 70.77 1roe n THR 90 CO 0.00 0.00 0.00 -3.20 -3.05 0.00 0.00 175.07 168.82 1roe n ASN 91 N -0.25 2.43 -3.73 1.09 5.15 0.99 -4.06 115.26 116.89 1roe n ASN 91 Ca 0.00 -2.22 -0.14 0.00 -0.60 0.00 0.00 54.58 51.62 1roe n ASN 91 Cb 0.06 -0.42 -0.08 0.00 -0.53 0.00 0.00 39.78 38.80 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 -1.67 0.69 0.00 1.20 -0.44 -1.26 -4.85 119.66 113.33 1roe s GLN 92 Ca 0.22 -0.05 0.00 0.00 -2.50 0.00 0.00 55.36 53.03 1roe s GLN 92 Cb 0.15 0.31 0.00 0.00 -1.64 0.00 0.00 33.01 31.83 1roe s GLN 92 CO 0.10 -0.19 0.05 -0.85 0.50 0.00 0.00 175.29 174.91 1roe n GLU 93 N 1.41 0.00 0.00 1.67 0.28 -1.26 -3.64 120.64 119.11 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 0.56 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.43 1roe n GLU 93 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 1roe n GLU 94 N 0.00 0.00 -0.63 3.44 1.02 -1.26 -3.08 120.64 120.14 1roe n GLU 94 Ca 0.00 0.01 0.49 0.00 -0.02 0.00 0.00 57.16 57.65 1roe n GLU 94 Cb 0.07 -1.50 0.80 0.00 -0.02 0.00 0.00 31.44 30.79 1roe n GLU 94 CO 0.00 0.00 0.00 1.49 1.18 0.00 0.00 177.13 179.80 1roe h GLU 95 N 0.00 0.01 -1.31 3.49 4.22 -1.62 0.66 114.58 120.02 1roe h GLU 95 Ca 0.00 -0.00 -0.65 0.00 0.08 0.00 0.00 59.36 58.79 1roe h GLU 95 Cb 0.01 -0.00 -0.34 0.00 0.50 0.00 0.00 28.75 28.91 1roe h GLU 95 CO 0.00 0.00 0.20 1.28 -2.18 0.00 0.00 179.01 178.31 1roe n LEU 96 N -4.04 6.40 0.00 1.64 4.32 -1.17 -4.72 117.00 119.43 1roe n LEU 96 Ca 0.41 -4.73 0.00 0.00 -0.02 0.00 0.00 56.01 51.67 1roe n LEU 96 Cb 1.85 -0.75 0.00 0.00 -1.62 0.00 0.00 43.42 42.91 1roe n LEU 96 CO 0.42 1.85 0.00 -1.22 -1.22 0.00 0.00 177.39 177.22