#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 0.05 0.51 0.00 2.01 -1.26 -3.67 115.64 113.28 1roe s THR 2 Ca 0.00 -0.39 0.04 0.00 0.31 0.00 0.00 61.69 61.65 1roe s THR 2 Cb 0.00 -0.65 0.03 0.00 0.01 0.00 0.00 72.50 71.89 1roe s THR 2 CO 0.00 -0.21 0.71 -0.31 -0.69 0.00 0.00 174.62 174.12 1roe s TYR 3 N -1.20 2.80 0.00 4.92 2.02 -0.24 -4.83 117.35 120.82 1roe s TYR 3 Ca -0.12 -0.16 -0.07 0.00 -0.37 0.00 0.00 57.07 56.35 1roe s TYR 3 Cb -0.04 -2.63 0.00 0.00 -0.40 0.00 0.00 41.96 38.89 1roe s TYR 3 CO 0.05 -0.74 0.13 0.21 -1.57 0.00 0.00 175.55 173.62 1roe s LYS 4 N -4.63 0.46 0.14 -0.62 2.36 -1.25 -2.63 119.74 113.57 1roe s LYS 4 Ca 0.57 -0.39 -0.09 0.00 -2.55 0.00 0.00 55.97 53.52 1roe s LYS 4 Cb -0.10 0.19 -0.01 0.00 -1.05 0.00 0.00 37.83 36.86 1roe s LYS 4 CO 0.37 -0.11 0.24 0.14 1.55 0.00 0.00 175.35 177.54 1roe s VAL 5 N -1.33 0.09 -0.09 4.02 -7.23 -0.48 -1.02 120.40 114.37 1roe s VAL 5 Ca -0.14 -1.33 -0.02 0.00 -1.81 0.00 0.00 61.98 58.69 1roe s VAL 5 Cb -0.07 -1.67 0.03 0.00 0.56 0.00 0.00 36.38 35.23 1roe s VAL 5 CO 0.01 -0.43 0.01 -0.89 -0.31 0.00 0.00 175.10 173.50 1roe s THR 6 N -3.93 0.33 0.00 5.32 2.01 -0.66 -2.43 115.64 116.29 1roe s THR 6 Ca 0.13 0.05 0.00 0.00 0.31 0.00 0.00 61.69 62.18 1roe s THR 6 Cb 0.04 -0.57 0.00 0.00 0.01 0.00 0.00 72.50 71.98 1roe s THR 6 CO -0.04 0.17 0.00 0.00 -0.69 0.00 0.00 174.62 174.06 1roe n LEU 7 N 5.15 0.00 0.00 4.42 -0.00 -0.07 0.39 117.00 126.89 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 0.50 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.92 1roe n LEU 7 CO 0.10 0.00 0.00 1.33 -0.00 0.00 0.00 177.39 178.82 1roe n VAL 8 N 0.00 0.00 0.00 1.47 0.24 0.14 -0.52 118.33 119.66 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 -1.24 0.95 116.66 125.35 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 -0.01 -0.06 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 -2.54 0.54 -0.10 5.56 -0.04 -1.26 0.22 135.00 137.37 1roe n PRO 10 Ca 0.00 0.36 0.00 0.00 -0.04 0.00 0.00 63.50 63.82 1roe n PRO 10 Cb 0.00 -1.56 0.00 0.00 -0.04 0.00 0.00 33.50 31.90 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 -4.42 0.00 0.00 3.54 9.92 -1.26 -4.87 116.55 119.45 1roe n ASP 11 Ca -0.28 -0.32 0.00 0.00 -0.53 0.00 0.00 54.79 53.66 1roe n ASP 11 Cb 0.61 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 41.09 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 0.11 3.76 0.44 0.00 -1.26 -5.11 105.19 103.13 1roe n GLY 12 Ca 0.00 -0.06 -0.31 0.00 0.00 0.00 0.00 46.02 45.65 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 -1.03 4.39 -0.15 1.61 0.01 -1.26 -4.94 113.70 112.33 1roe s SER 13 Ca 0.00 1.88 -0.18 0.00 1.31 0.00 0.00 55.95 58.96 1roe s SER 13 Cb 0.00 -2.53 0.05 0.00 0.21 0.00 0.00 66.02 63.75 1roe s SER 13 CO 0.00 -2.12 0.49 -1.61 0.41 0.00 0.00 173.24 170.41 1roe s GLU 14 N -4.79 0.65 0.00 12.44 2.02 -1.26 -3.59 118.70 124.16 1roe s GLU 14 Ca 0.62 0.51 0.00 0.00 0.02 0.00 0.00 54.97 56.12 1roe s GLU 14 Cb -0.18 0.31 0.00 0.00 0.10 0.00 0.00 34.13 34.36 1roe s GLU 14 CO 0.55 -0.11 0.00 0.25 0.02 0.00 0.00 175.26 175.96 1roe n THR 15 N 2.37 0.00 -3.46 3.63 -2.24 0.32 -4.90 114.28 110.00 1roe n THR 15 Ca -0.15 0.00 -0.12 0.00 -2.27 0.00 0.00 64.05 61.51 1roe n THR 15 Cb 0.57 0.00 -0.03 0.00 -2.10 0.00 0.00 70.33 68.77 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 -1.32 0.00 0.20 4.28 -1.32 -1.24 -0.90 115.64 115.34 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 -0.02 0.00 -1.51 0.00 0.00 72.50 69.97 1roe s THR 16 CO 0.00 0.00 0.15 2.30 -2.21 0.00 0.00 174.62 174.86 1roe n ILE 17 N -0.09 0.00 -3.85 5.08 -5.35 -1.02 -4.81 119.36 109.32 1roe n ILE 17 Ca -0.15 -1.39 -0.11 0.00 -0.27 0.00 0.00 62.75 60.82 1roe n ILE 17 Cb 0.63 0.66 -0.10 0.00 -1.74 0.00 0.00 39.64 39.09 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 -2.36 -0.01 -0.02 7.28 -4.77 -1.26 -1.38 116.67 114.16 1roe s ASP 18 Ca 0.21 -0.17 -0.02 0.00 -3.30 0.00 0.00 52.55 49.27 1roe s ASP 18 Cb 0.01 0.23 0.00 0.00 -1.09 0.00 0.00 42.92 42.07 1roe s ASP 18 CO 0.15 -0.40 0.05 -0.69 0.70 0.00 0.00 175.17 174.98 1roe s VAL 19 N -1.47 0.02 -2.00 2.11 1.01 -1.08 -4.74 120.40 114.25 1roe s VAL 19 Ca -0.14 -0.13 0.04 0.00 0.00 0.00 0.00 61.98 61.75 1roe s VAL 19 Cb -0.07 -0.13 0.11 0.00 0.00 0.00 0.00 36.38 36.29 1roe s VAL 19 CO 0.02 -0.07 0.59 -0.81 0.00 0.00 0.00 175.10 174.83 1roe n PRO 20 N 2.82 0.33 -0.54 2.72 -0.04 -1.26 -1.08 135.00 137.94 1roe n PRO 20 Ca -0.14 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.32 1roe n PRO 20 Cb 0.59 -1.18 0.00 0.00 -0.04 0.00 0.00 33.50 32.87 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 -0.68 0.00 -2.83 0.54 2.13 -1.24 -4.71 120.64 113.86 1roe n GLU 21 Ca 0.03 0.00 -0.11 0.00 0.66 0.00 0.00 57.16 57.74 1roe n GLU 21 Cb 0.01 -3.19 0.04 0.00 0.27 0.00 0.00 31.44 28.58 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 0.00 -2.08 0.00 4.31 -0.08 -1.26 -4.75 116.55 112.68 1roe n ASP 22 Ca 0.00 -3.35 0.00 0.00 -1.51 0.00 0.00 54.79 49.93 1roe n ASP 22 Cb 0.00 1.40 0.00 0.00 2.34 0.00 0.00 41.12 44.86 1roe n ASP 22 CO 0.00 0.00 0.00 1.21 0.12 0.00 0.00 177.20 178.53 1roe n GLU 23 N 1.09 0.00 0.00 -0.67 2.13 -1.26 -5.11 120.64 116.81 1roe n GLU 23 Ca 0.11 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.93 1roe n GLU 23 Cb 0.64 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.35 1roe n GLU 23 CO 0.00 0.00 0.00 0.66 -0.41 0.00 0.00 177.13 177.38 1roe n TYR 24 N -0.02 0.00 0.83 4.31 4.01 -1.26 -4.79 117.16 120.24 1roe n TYR 24 Ca 0.00 0.00 -0.01 0.00 -0.16 0.00 0.00 57.90 57.73 1roe n TYR 24 Cb 0.00 0.00 0.02 0.00 -0.31 0.00 0.00 39.34 39.05 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 -0.29 0.90 0.58 -0.72 -5.35 -1.14 -3.63 119.36 109.70 1roe n ILE 25 Ca 0.00 -0.14 0.12 0.00 -0.27 0.00 0.00 62.75 62.46 1roe n ILE 25 Cb 0.00 -0.82 0.26 0.00 -1.74 0.00 0.00 39.64 37.33 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 0.28 0.76 0.21 7.28 4.32 -1.26 0.14 117.00 128.72 1roe n LEU 26 Ca 0.04 0.36 0.07 0.00 -0.02 0.00 0.00 56.01 56.46 1roe n LEU 26 Cb 0.52 -0.23 0.43 0.00 -1.62 0.00 0.00 43.42 42.52 1roe n LEU 26 CO 0.04 -0.11 0.76 -0.78 -1.22 0.00 0.00 177.39 176.08 1roe h ASP 27 N 0.00 0.00 0.74 -1.43 1.82 -1.88 0.04 116.42 115.72 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 0.75 0.00 -0.03 0.00 0.68 0.00 0.00 39.33 40.73 1roe h ASP 27 CO 0.00 0.31 -1.38 -0.37 -1.61 0.00 0.00 179.24 176.20 1roe h VAL 28 N 0.00 0.64 -0.47 2.25 -1.51 -1.51 -2.77 116.25 112.88 1roe h VAL 28 Ca -0.00 -2.20 0.14 0.00 -1.23 0.00 0.00 66.70 63.40 1roe h VAL 28 Cb 0.71 2.17 -0.02 0.00 -2.13 0.00 0.00 31.29 32.03 1roe h VAL 28 CO 0.04 0.37 0.76 0.00 -1.23 0.00 0.00 177.57 177.51 1roe h ALA 29 N 1.33 2.23 -0.20 5.19 0.00 0.32 2.97 119.26 131.10 1roe h ALA 29 Ca -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.73 1roe h ALA 29 Cb 1.66 0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.48 1roe h ALA 29 CO 0.06 -1.01 0.00 0.39 0.00 0.00 0.00 179.25 178.69 1roe n GLU 30 N -3.21 0.00 -0.22 0.00 1.02 -1.09 0.25 120.64 117.38 1roe n GLU 30 Ca 0.10 0.00 0.21 0.00 -0.02 0.00 0.00 57.16 57.45 1roe n GLU 30 Cb 0.93 -0.36 0.56 0.00 -0.02 0.00 0.00 31.44 32.55 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 0.29 0.17 3.49 4.11 -1.31 1.62 114.58 122.95 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 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.19 1roe h GLU 31 CO 0.00 0.20 -1.71 0.37 0.07 0.00 0.00 179.01 177.94 1roe h GLN 32 N 0.30 0.35 -0.18 1.06 5.75 0.47 -3.49 115.11 119.38 1roe h GLN 32 Ca 0.46 -0.60 0.00 0.00 -0.15 0.00 0.00 58.65 58.35 1roe h GLN 32 Cb 1.30 0.23 0.00 0.00 1.07 0.00 0.00 27.48 30.07 1roe h GLN 32 CO -0.14 1.26 0.00 0.41 -2.65 0.00 0.00 178.83 177.71 1roe n GLY 33 N 1.81 0.65 0.00 2.39 0.00 0.55 -4.90 105.19 105.70 1roe n GLY 33 Ca -0.23 -0.74 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 -0.09 0.00 -1.85 0.99 4.77 0.68 -4.41 117.00 117.08 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 0.44 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.53 1roe n LEU 34 CO 0.00 -0.27 0.00 -0.67 -1.33 0.00 0.00 177.39 175.12 1roe n ASP 35 N -1.59 -0.68 -0.05 -1.43 2.03 -1.26 -4.63 116.55 108.94 1roe n ASP 35 Ca 0.00 0.34 -0.21 0.00 0.52 0.00 0.00 54.79 55.44 1roe n ASP 35 Cb 0.00 -0.68 -0.13 0.00 -0.72 0.00 0.00 41.12 39.59 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 0.17-10.23 -2.67 3.38 -1.85 -3.47 115.31 100.64 1roe h LEU 36 Ca 0.00 -0.73 -0.49 0.00 0.09 0.00 0.00 57.88 56.75 1roe h LEU 36 Cb 0.68 -0.05 0.03 0.00 0.09 0.00 0.00 40.66 41.40 1roe h LEU 36 CO 0.00 1.50 0.31 -2.16 0.09 0.00 0.00 178.44 178.18 1roe s PRO 37 N -2.40 3.80 -0.64 1.13 0.04 -1.26 -5.00 135.00 130.66 1roe s PRO 37 Ca -0.24 0.74 -0.23 0.00 0.04 0.00 0.00 61.00 61.32 1roe s PRO 37 Cb 0.04 -2.20 0.07 0.00 0.04 0.00 0.00 34.50 32.45 1roe s PRO 37 CO 0.68 -0.28 0.95 -0.06 0.04 0.00 0.00 177.00 178.33 1roe s PHE 38 N -2.71 2.70 0.00 0.56 0.40 -1.26 -4.93 117.98 112.75 1roe s PHE 38 Ca 0.55 -0.50 0.00 0.00 -0.60 0.00 0.00 56.93 56.39 1roe s PHE 38 Cb -0.10 -4.24 0.00 0.00 0.51 0.00 0.00 43.02 39.19 1roe s PHE 38 CO 0.38 -1.59 0.00 0.43 0.70 0.00 0.00 175.22 175.13 1roe n SER 39 N 7.62 0.00 -0.10 1.36 7.64 -1.26 -5.02 113.62 123.86 1roe n SER 39 Ca -0.03 0.00 -0.16 0.00 1.01 0.00 0.00 58.87 59.69 1roe n SER 39 Cb 0.46 0.00 -0.09 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 -3.23 -3.03 -0.43 0.00 5.12 -1.26 -4.82 116.66 109.00 1roe n ARG 41 Ca -0.38 0.50 -0.01 0.00 -1.93 0.00 0.00 57.85 56.03 1roe n ARG 41 Cb 0.88 -4.62 -0.01 0.00 -1.16 0.00 0.00 32.46 27.55 1roe n ARG 41 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1roe n ALA 42 N -4.26 1.43 -3.58 7.54 0.00 -1.26 -5.00 120.51 115.37 1roe n ALA 42 Ca -0.23 -0.10 -0.21 0.00 0.00 0.00 0.00 53.44 52.90 1roe n ALA 42 Cb 0.65 -0.07 0.07 0.00 0.00 0.00 0.00 19.45 20.10 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 -0.42 0.00 0.00 0.00 -1.26 -4.88 105.19 98.63 1roe n GLY 43 Ca -0.04 0.16 0.00 0.00 0.00 0.00 0.00 46.02 46.14 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 -4.48 0.83 -2.18 4.61 0.00 -1.26 -5.09 120.51 112.94 1roe n ALA 44 Ca -0.17 -0.31 -0.11 0.00 0.00 0.00 0.00 53.44 52.85 1roe n ALA 44 Cb 0.62 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.97 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 -0.13 2.61 0.17 0.00 3.41 -1.26 -4.59 113.62 113.82 1roe n SER 46 Ca -0.06 -3.35 0.12 0.00 -0.26 0.00 0.00 58.87 55.32 1roe n SER 46 Cb 0.63 -0.51 0.16 0.00 -0.26 0.00 0.00 64.21 64.23 1roe n SER 46 CO 0.00 0.00 0.00 0.71 -0.16 0.00 0.00 175.04 175.59 1roe h THR 47 N 0.79 0.00 -0.69 6.66 1.35 -1.96 -3.24 112.91 115.82 1roe h THR 47 Ca 0.04 -0.89 -0.26 0.00 -0.55 0.00 0.00 66.41 64.75 1roe h THR 47 Cb 1.22 1.75 -0.15 0.00 -1.73 0.00 0.00 68.15 69.23 1roe h THR 47 CO 0.12 0.00 0.33 0.00 -0.25 0.00 0.00 175.52 175.72 1roe n ALA 49 N -0.31 0.00 0.00 0.00 0.00 -1.23 -1.07 120.51 117.90 1roe n ALA 49 Ca 0.39 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.83 1roe n ALA 49 Cb 1.30 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.75 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 1.69 0.00 0.00 0.00 -1.26 -4.88 105.19 105.74 1roe n GLY 50 Ca 0.00 -1.54 0.00 0.00 0.00 0.00 0.00 46.02 44.48 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 1.75 0.00 -2.37 1.61 4.76 -0.85 -4.79 118.16 118.27 1roe n LYS 51 Ca 0.00 0.00 -0.16 0.00 -2.87 0.00 0.00 58.31 55.28 1roe n LYS 51 Cb 0.00 0.00 0.07 0.00 -1.84 0.00 0.00 35.03 33.26 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 -0.07 -0.35 -0.00 -1.26 -2.79 117.00 112.53 1roe n LEU 52 Ca 0.00 -1.82 -0.22 0.00 -0.00 0.00 0.00 56.01 53.97 1roe n LEU 52 Cb 0.00 -0.40 -0.12 0.00 -0.00 0.00 0.00 43.42 42.90 1roe n LEU 52 CO 0.00 -0.75 -0.66 0.00 -0.00 0.00 0.00 177.39 175.97 1roe n LEU 53 N 0.00 2.12 -3.04 1.47 -0.00 -1.18 -1.87 117.00 114.50 1roe n LEU 53 Ca 0.13 0.35 0.05 0.00 -0.00 0.00 0.00 56.01 56.53 1roe n LEU 53 Cb 0.46 -1.01 0.00 0.00 -0.00 0.00 0.00 43.42 42.88 1roe n LEU 53 CO 0.30 0.48 0.59 -1.83 -0.00 0.00 0.00 177.39 176.93 1roe s GLU 54 N -2.43 0.06 0.00 1.47 -1.05 -1.26 -3.57 118.70 111.92 1roe s GLU 54 Ca -0.27 0.03 0.00 0.00 -0.15 0.00 0.00 54.97 54.58 1roe s GLU 54 Cb 0.07 0.02 0.00 0.00 -0.44 0.00 0.00 34.13 33.77 1roe s GLU 54 CO 0.64 -0.10 0.00 0.41 0.95 0.00 0.00 175.26 177.17 1roe n GLY 55 N 4.68 0.00 0.00 -3.83 0.00 -1.25 -4.74 105.19 100.05 1roe n GLY 55 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.11 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 -1.17 1.61 4.07 -1.25 -1.80 120.64 122.10 1roe n GLU 56 Ca 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 57.16 57.07 1roe n GLU 56 Cb 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 31.44 31.39 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 -0.15 0.00 -4.24 6.31 0.24 -1.25 0.51 118.33 119.75 1roe n VAL 57 Ca 0.00 -0.26 -0.19 0.00 -2.04 0.00 0.00 64.34 61.85 1roe n VAL 57 Cb 0.00 -1.04 -0.07 0.00 -1.47 0.00 0.00 33.84 31.26 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 -1.54 1.57 0.00 -1.34 2.15 0.71 -4.58 116.67 113.64 1roe s ASP 58 Ca 0.09 -1.72 0.00 0.00 0.43 0.00 0.00 52.55 51.35 1roe s ASP 58 Cb -0.01 0.59 0.00 0.00 -0.30 0.00 0.00 42.92 43.21 1roe s ASP 58 CO 0.06 -1.14 0.74 0.00 -0.17 0.00 0.00 175.17 174.66 1roe n GLN 59 N -0.63 1.52 -3.33 4.34 10.64 -1.26 -2.45 117.38 126.21 1roe n GLN 59 Ca 0.06 -1.01 -0.12 0.00 -1.83 0.00 0.00 57.00 54.10 1roe n GLN 59 Cb 0.62 -0.82 0.02 0.00 -0.86 0.00 0.00 30.24 29.20 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 -0.27 -6.68 0.00 2.61 2.88 -1.26 -4.97 113.62 105.93 1roe n SER 60 Ca 0.00 -0.49 0.00 0.00 -1.33 0.00 0.00 58.87 57.05 1roe n SER 60 Cb 0.30 -4.31 0.00 0.00 -0.75 0.00 0.00 64.21 59.45 1roe n SER 60 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 1roe n ASP 61 N -2.30 0.00 -3.66 -3.46 -0.08 -1.26 -5.16 116.55 100.63 1roe n ASP 61 Ca -0.09 0.00 -0.06 0.00 -1.51 0.00 0.00 54.79 53.13 1roe n ASP 61 Cb 0.57 0.00 -0.07 0.00 2.34 0.00 0.00 41.12 43.95 1roe n ASP 61 CO 0.00 0.00 0.00 -1.58 0.12 0.00 0.00 177.20 175.74 1roe s GLN 62 N -1.29 0.48 0.00 -0.67 2.00 -1.26 -5.07 119.66 113.86 1roe s GLN 62 Ca 0.00 1.17 0.00 0.00 -2.00 0.00 0.00 55.36 54.53 1roe s GLN 62 Cb 0.00 0.43 0.00 0.00 0.80 0.00 0.00 33.01 34.24 1roe s GLN 62 CO 0.00 -0.20 0.00 -1.13 -0.50 0.00 0.00 175.29 173.46 1roe n SER 63 N 5.06 0.00 0.00 6.67 3.41 -1.26 -4.95 113.62 122.56 1roe n SER 63 Ca -0.14 0.00 0.09 0.00 -0.26 0.00 0.00 58.87 58.56 1roe n SER 63 Cb 0.52 0.00 0.54 0.00 -0.26 0.00 0.00 64.21 65.01 1roe n SER 63 CO 0.00 0.00 0.00 0.33 -0.16 0.00 0.00 175.04 175.21 1roe n PHE 64 N 0.08 0.00 -4.02 7.33 -0.00 -1.26 -4.60 117.46 114.98 1roe n PHE 64 Ca 0.00 0.00 -0.34 0.00 -0.00 0.00 0.00 57.45 57.11 1roe n PHE 64 Cb 0.00 0.00 -0.15 0.00 -0.00 0.00 0.00 39.48 39.33 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 -1.65 2.90 0.00 -2.13 1.02 -1.26 -4.80 118.68 112.76 1roe s LEU 65 Ca 0.27 -0.85 0.00 0.00 0.02 0.00 0.00 54.13 53.57 1roe s LEU 65 Cb 0.13 -1.60 0.00 0.00 0.02 0.00 0.00 46.19 44.74 1roe s LEU 65 CO 0.21 -0.09 0.00 0.47 0.02 0.00 0.00 176.35 176.96 1roe n ASP 66 N 4.63 0.35 0.25 2.29 8.00 -1.26 -4.79 116.55 126.02 1roe n ASP 66 Ca -0.18 0.00 0.13 0.00 0.71 0.00 0.00 54.79 55.46 1roe n ASP 66 Cb 0.47 0.00 0.59 0.00 -0.02 0.00 0.00 41.12 42.16 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 0.58 -2.24 1.82 -1.95 -2.72 116.42 111.91 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 0.13 -0.28 -0.78 -1.61 0.00 0.00 179.24 176.70 1roe h ASP 68 N 0.00 -0.65 -0.76 2.28 1.82 -1.93 2.35 116.42 119.52 1roe h ASP 68 Ca -0.00 0.02 0.05 0.00 -0.39 0.00 0.00 57.03 56.71 1roe h ASP 68 Cb 0.60 0.17 -0.05 0.00 0.68 0.00 0.00 39.33 40.72 1roe h ASP 68 CO 0.02 -0.28 0.46 0.06 -1.61 0.00 0.00 179.24 177.89 1roe h GLN 69 N -1.15 0.84 -0.00 0.28 -0.00 -1.86 0.18 115.11 113.40 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 0.59 -0.19 0.00 0.00 -0.00 0.00 0.00 27.48 27.88 1roe h GLN 69 CO 0.13 0.56 -0.17 -0.89 -0.00 0.00 0.00 178.83 178.45 1roe n ILE 70 N -4.67 0.00 0.00 1.86 5.41 -1.03 -3.36 119.36 117.57 1roe n ILE 70 Ca 0.10 -0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.84 1roe n ILE 70 Cb 0.14 -0.23 0.00 0.00 -0.71 0.00 0.00 39.64 38.84 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 -1.46 0.00 -1.83 0.38 2.13 0.79 -2.04 120.64 118.60 1roe n GLU 71 Ca 0.07 0.08 -0.03 0.00 0.66 0.00 0.00 57.16 57.94 1roe n GLU 71 Cb 0.33 -1.58 0.04 0.00 0.27 0.00 0.00 31.44 30.51 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 -0.91 0.66 0.00 5.31 4.01 -0.92 -3.55 118.16 122.76 1roe n LYS 72 Ca 0.00 -0.87 0.00 0.00 -0.51 0.00 0.00 58.31 56.93 1roe n LYS 72 Cb 0.08 0.39 0.00 0.00 -0.51 0.00 0.00 35.03 34.99 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 -0.75 3.67 3.96 0.72 0.00 -0.78 -1.92 105.19 110.09 1roe n GLY 73 Ca -0.17 -0.73 -0.19 0.00 0.00 0.00 0.00 46.02 44.93 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 2.45 0.00 1.61 0.08 -1.26 -3.37 117.98 117.50 1roe s PHE 74 Ca 0.00 -0.52 0.00 0.00 0.12 0.00 0.00 56.93 56.53 1roe s PHE 74 Cb 0.00 -2.25 0.00 0.00 -0.57 0.00 0.00 43.02 40.20 1roe s PHE 74 CO 0.00 -0.45 0.00 1.33 -0.10 0.00 0.00 175.22 176.00 1roe n VAL 75 N -1.82 0.00 -4.72 -0.44 0.24 -1.26 -4.70 118.33 105.64 1roe n VAL 75 Ca 0.07 0.12 -0.33 0.00 -2.04 0.00 0.00 64.34 62.16 1roe n VAL 75 Cb 0.61 -0.88 -0.16 0.00 -1.47 0.00 0.00 33.84 31.94 1roe n VAL 75 CO 0.00 0.00 0.00 -0.76 -2.14 0.00 0.00 176.83 173.93 1roe s LEU 76 N 0.00 2.35 0.26 1.34 2.01 -1.26 -4.57 118.68 118.81 1roe s LEU 76 Ca 0.00 -0.50 0.19 0.00 0.01 0.00 0.00 54.13 53.83 1roe s LEU 76 Cb 0.00 -1.51 0.97 0.00 0.01 0.00 0.00 46.19 45.66 1roe s LEU 76 CO 0.00 0.11 1.57 0.41 1.01 0.00 0.00 176.35 179.45 1roe n THR 77 N 3.90 1.14 1.94 5.49 -1.04 -0.23 -0.87 114.28 124.60 1roe n THR 77 Ca -0.19 0.62 0.02 0.00 -2.04 0.00 0.00 64.05 62.47 1roe n THR 77 Cb 0.52 -1.61 0.15 0.00 -1.82 0.00 0.00 70.33 67.57 1roe n THR 77 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1roe n VAL 79 N -0.58 0.00 -2.50 0.00 0.24 -0.05 -4.99 118.33 110.46 1roe n VAL 79 Ca 0.04 0.00 -0.42 0.00 -2.04 0.00 0.00 64.34 61.92 1roe n VAL 79 Cb 0.02 0.35 -0.03 0.00 -1.47 0.00 0.00 33.84 32.71 1roe n VAL 79 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1roe s ALA 80 N 0.00 3.39 -0.20 2.33 0.00 -0.72 -4.84 121.76 121.72 1roe s ALA 80 Ca 0.00 0.69 -0.05 0.00 0.00 0.00 0.00 51.96 52.60 1roe s ALA 80 Cb 0.00 -3.45 -0.02 0.00 0.00 0.00 0.00 23.12 19.64 1roe s ALA 80 CO 0.00 -0.53 -0.00 -0.47 0.00 0.00 0.00 175.76 174.76 1roe s TYR 81 N 1.52 3.04 -0.25 0.00 5.04 -1.03 -2.90 117.35 122.77 1roe s TYR 81 Ca 0.56 -0.45 -0.29 0.00 -2.44 0.00 0.00 57.07 54.45 1roe s TYR 81 Cb -0.26 -2.07 -0.02 0.00 0.35 0.00 0.00 41.96 39.96 1roe s TYR 81 CO 0.26 -0.22 1.53 -1.25 -1.34 0.00 0.00 175.55 174.53 1roe s PRO 82 N 0.95 3.80 -0.11 4.97 0.04 -1.23 0.26 135.00 143.67 1roe s PRO 82 Ca 0.01 1.52 0.14 0.00 0.04 0.00 0.00 61.00 62.71 1roe s PRO 82 Cb -0.14 -4.00 0.26 0.00 0.04 0.00 0.00 34.50 30.66 1roe s PRO 82 CO 0.02 -1.29 1.13 2.89 0.04 0.00 0.00 177.00 179.80 1roe n ARG 83 N 7.62 1.01 -3.75 4.56 -4.01 0.18 -4.18 116.66 118.10 1roe n ARG 83 Ca 0.18 -2.37 -0.02 0.00 -1.04 0.00 0.00 57.85 54.60 1roe n ARG 83 Cb 0.46 -1.24 -0.01 0.00 -3.04 0.00 0.00 32.46 28.63 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 -2.52 -0.11 0.33 2.89 0.01 -1.14 -4.98 113.70 108.17 1roe s SER 84 Ca 0.27 -0.38 -0.29 0.00 1.31 0.00 0.00 55.95 56.87 1roe s SER 84 Cb 0.25 0.40 -0.10 0.00 0.21 0.00 0.00 66.02 66.78 1roe s SER 84 CO -0.01 -0.76 1.33 -0.62 0.41 0.00 0.00 173.24 173.60 1roe s ASP 85 N -3.04 6.72 0.34 2.44 2.15 -0.76 -3.97 116.67 120.55 1roe s ASP 85 Ca 0.15 2.72 0.09 0.00 0.43 0.00 0.00 52.55 55.94 1roe s ASP 85 Cb 0.00 -2.65 -0.06 0.00 -0.30 0.00 0.00 42.92 39.91 1roe s ASP 85 CO 0.01 -0.58 -0.03 0.00 -0.17 0.00 0.00 175.17 174.41 1roe s LYS 87 N -3.67 0.46 0.00 0.00 2.47 -1.26 -1.65 119.74 116.09 1roe s LYS 87 Ca 0.34 0.29 0.00 0.00 -1.56 0.00 0.00 55.97 55.04 1roe s LYS 87 Cb 0.01 -0.12 0.00 0.00 -1.46 0.00 0.00 37.83 36.27 1roe s LYS 87 CO 0.18 -1.02 0.00 1.51 0.16 0.00 0.00 175.35 176.18 1roe n ILE 88 N 5.38 0.00 -4.23 5.43 0.00 0.16 -3.10 119.36 123.01 1roe n ILE 88 Ca 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 62.75 62.61 1roe n ILE 88 Cb 0.51 0.00 -0.11 0.00 0.00 0.00 0.00 39.64 40.04 1roe n ILE 88 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 176.55 176.33 1roe s LEU 89 N 0.00 2.44 -0.07 9.51 2.96 -1.12 0.26 118.68 132.66 1roe s LEU 89 Ca 0.00 -0.87 0.10 0.00 -0.22 0.00 0.00 54.13 53.14 1roe s LEU 89 Cb 0.00 -0.42 0.22 0.00 0.50 0.00 0.00 46.19 46.49 1roe s LEU 89 CO 0.00 -0.23 1.15 0.35 -1.32 0.00 0.00 176.35 176.30 1roe n THR 90 N 0.33 1.48 -0.03 3.68 -2.24 0.27 -2.00 114.28 115.76 1roe n THR 90 Ca -0.14 -1.55 0.01 0.00 -2.27 0.00 0.00 64.05 60.10 1roe n THR 90 Cb 0.58 0.15 0.03 0.00 -2.10 0.00 0.00 70.33 68.99 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 -0.66 2.17 -3.70 3.42 5.15 0.59 -4.72 115.26 117.52 1roe n ASN 91 Ca 0.10 -1.96 -0.10 0.00 -0.60 0.00 0.00 54.58 52.02 1roe n ASN 91 Cb 0.50 -0.05 -0.05 0.00 -0.53 0.00 0.00 39.78 39.64 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 -0.97 1.00 0.00 1.20 -0.44 -1.26 -4.91 119.66 114.28 1roe s GLN 92 Ca 0.05 -0.78 0.00 0.00 -2.50 0.00 0.00 55.36 52.13 1roe s GLN 92 Cb 0.03 0.43 0.00 0.00 -1.64 0.00 0.00 33.01 31.83 1roe s GLN 92 CO 0.04 -0.37 0.00 -0.85 0.50 0.00 0.00 175.29 174.60 1roe n GLU 93 N -0.17 0.00 0.00 1.67 0.00 -1.23 -3.12 120.64 117.79 1roe n GLU 93 Ca -0.16 0.00 0.00 0.00 0.00 0.00 0.00 57.16 57.00 1roe n GLU 93 Cb 0.63 0.00 0.00 0.00 0.00 0.00 0.00 31.44 32.07 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 0.00 -0.41 3.44 1.02 -1.21 -3.11 120.64 120.37 1roe n GLU 94 Ca 0.00 0.00 0.33 0.00 -0.02 0.00 0.00 57.16 57.47 1roe n GLU 94 Cb 0.00 -1.33 0.61 0.00 -0.02 0.00 0.00 31.44 30.70 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 0.14 0.00 3.49 4.22 -1.51 -0.30 114.58 120.62 1roe h GLU 95 Ca 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 59.36 59.43 1roe h GLU 95 Cb 0.00 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.22 1roe h GLU 95 CO 0.00 0.10 -0.02 1.47 -2.18 0.00 0.00 179.01 178.38 1roe n LEU 96 N -4.74 1.86 0.00 1.64 -0.00 -1.18 -4.70 117.00 109.88 1roe n LEU 96 Ca 0.35 -2.08 0.00 0.00 -0.00 0.00 0.00 56.01 54.28 1roe n LEU 96 Cb 1.30 -0.11 0.00 0.00 -0.00 0.00 0.00 43.42 44.61 1roe n LEU 96 CO 0.20 0.50 0.13 -1.22 -0.00 0.00 0.00 177.39 177.00