#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 0.40 0.00 2.01 -1.26 -3.69 115.64 113.16 1roe s THR 2 Ca 0.00 -1.01 0.08 0.00 0.31 0.00 0.00 61.69 61.07 1roe s THR 2 Cb 0.00 -1.61 -0.03 0.00 0.01 0.00 0.00 72.50 70.87 1roe s THR 2 CO 0.00 -0.25 0.32 -0.31 -0.69 0.00 0.00 174.62 173.69 1roe s TYR 3 N -3.90 2.71 0.02 4.92 2.02 0.02 -4.84 117.35 118.30 1roe s TYR 3 Ca 0.11 -0.48 -0.03 0.00 -0.37 0.00 0.00 57.07 56.29 1roe s TYR 3 Cb 0.01 -2.07 -0.01 0.00 -0.40 0.00 0.00 41.96 39.49 1roe s TYR 3 CO -0.03 -0.01 0.05 0.21 -1.57 0.00 0.00 175.55 174.19 1roe s LYS 4 N -4.06 0.41 0.17 -0.62 2.36 -1.24 -2.59 119.74 114.17 1roe s LYS 4 Ca 0.46 -0.56 -0.12 0.00 -2.55 0.00 0.00 55.97 53.19 1roe s LYS 4 Cb -0.02 0.16 0.00 0.00 -1.05 0.00 0.00 37.83 36.92 1roe s LYS 4 CO 0.27 -0.09 0.37 0.14 1.55 0.00 0.00 175.35 177.59 1roe s VAL 5 N -1.62 0.05 -0.11 4.02 -7.23 -0.10 -0.79 120.40 114.62 1roe s VAL 5 Ca -0.14 -1.18 -0.02 0.00 -1.81 0.00 0.00 61.98 58.84 1roe s VAL 5 Cb -0.08 -1.75 0.04 0.00 0.56 0.00 0.00 36.38 35.15 1roe s VAL 5 CO -0.01 -0.24 -0.00 -0.89 -0.31 0.00 0.00 175.10 173.65 1roe s THR 6 N -3.93 0.53 0.00 5.32 2.01 -0.06 -2.49 115.64 117.01 1roe s THR 6 Ca 0.14 -0.14 0.00 0.00 0.31 0.00 0.00 61.69 62.00 1roe s THR 6 Cb 0.02 -0.76 0.00 0.00 0.01 0.00 0.00 72.50 71.77 1roe s THR 6 CO -0.01 0.14 0.00 0.00 -0.69 0.00 0.00 174.62 174.06 1roe n LEU 7 N 5.09 0.00 0.00 4.42 -0.00 -0.11 0.17 117.00 126.56 1roe n LEU 7 Ca -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.93 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 0.12 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 0.04 1.47 0.24 0.23 -0.24 118.33 120.07 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 -1.07 -1.54 116.66 123.03 1roe n ARG 9 Ca 0.00 0.00 -0.15 0.00 -0.77 0.00 0.00 57.85 56.93 1roe n ARG 9 Cb 0.00 0.00 -0.06 0.00 -1.02 0.00 0.00 32.46 31.38 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 -2.78 0.52 0.00 5.56 -0.04 -1.26 -0.12 135.00 136.88 1roe n PRO 10 Ca 0.00 0.44 0.00 0.00 -0.04 0.00 0.00 63.50 63.90 1roe n PRO 10 Cb 0.00 -1.63 0.00 0.00 -0.04 0.00 0.00 33.50 31.83 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 -4.47 0.00 0.00 3.54 8.00 -1.26 -4.94 116.55 117.42 1roe n ASP 11 Ca -0.24 -0.57 0.00 0.00 0.71 0.00 0.00 54.79 54.69 1roe n ASP 11 Cb 0.54 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.64 1roe n ASP 11 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1roe n GLY 12 N 0.00 0.00 3.77 0.44 0.00 -1.26 -5.10 105.19 103.03 1roe n GLY 12 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 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 -0.63 6.49 0.01 1.61 0.01 -1.26 -4.91 113.70 115.01 1roe s SER 13 Ca 0.00 2.63 0.02 0.00 1.31 0.00 0.00 55.95 59.91 1roe s SER 13 Cb 0.00 -2.64 -0.01 0.00 0.21 0.00 0.00 66.02 63.58 1roe s SER 13 CO 0.00 -0.72 -0.07 -1.61 0.41 0.00 0.00 173.24 171.25 1roe s GLU 14 N -2.10 0.54 0.00 12.44 2.02 -1.26 -2.60 118.70 127.74 1roe s GLU 14 Ca 0.54 -0.34 0.00 0.00 0.02 0.00 0.00 54.97 55.19 1roe s GLU 14 Cb -0.38 -0.48 0.00 0.00 0.10 0.00 0.00 34.13 33.37 1roe s GLU 14 CO 0.49 0.13 0.00 0.25 0.02 0.00 0.00 175.26 176.14 1roe n THR 15 N 2.62 0.00 -3.50 3.63 -2.24 0.66 -4.89 114.28 110.56 1roe n THR 15 Ca -0.15 0.00 -0.17 0.00 -2.27 0.00 0.00 64.05 61.47 1roe n THR 15 Cb 0.57 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 -1.02 0.00 0.31 4.28 -1.32 -1.24 -0.94 115.64 115.71 1roe s THR 16 Ca 0.00 -0.00 0.05 0.00 -1.21 0.00 0.00 61.69 60.53 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 0.19 2.30 -2.21 0.00 0.00 174.62 174.90 1roe n ILE 17 N 0.61 0.00 -3.92 5.08 -5.35 -1.04 -4.80 119.36 109.94 1roe n ILE 17 Ca -0.19 -2.04 -0.10 0.00 -0.27 0.00 0.00 62.75 60.15 1roe n ILE 17 Cb 0.59 0.91 -0.11 0.00 -1.74 0.00 0.00 39.64 39.29 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 -3.03 0.12 -0.01 7.28 -4.77 -1.26 -0.92 116.67 114.09 1roe s ASP 18 Ca 0.27 -0.33 0.00 0.00 -3.30 0.00 0.00 52.55 49.20 1roe s ASP 18 Cb 0.01 0.15 0.01 0.00 -1.09 0.00 0.00 42.92 42.00 1roe s ASP 18 CO 0.19 -0.32 -0.00 -0.69 0.70 0.00 0.00 175.17 175.05 1roe s VAL 19 N -1.35 0.09 -2.00 2.11 1.01 -1.07 -4.80 120.40 114.38 1roe s VAL 19 Ca -0.15 0.00 0.00 0.00 0.00 0.00 0.00 61.98 61.84 1roe s VAL 19 Cb -0.08 -0.12 0.01 0.00 0.00 0.00 0.00 36.38 36.19 1roe s VAL 19 CO 0.00 0.05 0.21 -0.81 0.00 0.00 0.00 175.10 174.55 1roe n PRO 20 N 3.37 0.18 0.00 2.72 -0.04 -1.26 -0.80 135.00 139.17 1roe n PRO 20 Ca -0.17 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.29 1roe n PRO 20 Cb 0.57 -1.02 0.00 0.00 -0.04 0.00 0.00 33.50 33.01 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 -0.52 0.00 -3.14 0.54 2.13 -1.24 -4.69 120.64 113.72 1roe n GLU 21 Ca 0.00 0.00 -0.21 0.00 0.66 0.00 0.00 57.16 57.61 1roe n GLU 21 Cb 0.00 -1.59 -0.05 0.00 0.27 0.00 0.00 31.44 30.07 1roe n GLU 21 CO 0.00 0.00 0.00 -0.40 -0.41 0.00 0.00 177.13 176.32 1roe n ASP 22 N 0.00 -0.10 0.00 4.31 5.68 -1.26 -4.58 116.55 120.60 1roe n ASP 22 Ca 0.00 -2.80 0.00 0.00 -0.50 0.00 0.00 54.79 51.49 1roe n ASP 22 Cb 0.00 -0.35 0.00 0.00 -1.14 0.00 0.00 41.12 39.63 1roe n ASP 22 CO 0.00 0.00 0.00 -1.84 -1.33 0.00 0.00 177.20 174.03 1roe n GLU 23 N 1.29 0.00 -3.69 0.11 0.00 -1.26 -5.11 120.64 111.98 1roe n GLU 23 Ca 0.20 0.00 -0.01 0.00 0.00 0.00 0.00 57.16 57.35 1roe n GLU 23 Cb 0.56 0.00 -0.01 0.00 0.00 0.00 0.00 31.44 31.99 1roe n GLU 23 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 177.13 177.84 1roe s TYR 24 N 1.11 -0.10 -0.77 -1.84 1.51 -1.26 -4.66 117.35 111.34 1roe s TYR 24 Ca 0.00 -0.11 0.00 0.00 -1.01 0.00 0.00 57.07 55.95 1roe s TYR 24 Cb 0.00 0.60 0.00 0.00 -0.11 0.00 0.00 41.96 42.45 1roe s TYR 24 CO 0.00 -0.58 0.53 0.44 -1.11 0.00 0.00 175.55 174.83 1roe n ILE 25 N -0.47 0.20 0.77 2.71 -5.35 -1.24 -3.49 119.36 112.50 1roe n ILE 25 Ca -0.07 0.00 0.13 0.00 -0.27 0.00 0.00 62.75 62.54 1roe n ILE 25 Cb 0.62 -0.55 0.50 0.00 -1.74 0.00 0.00 39.64 38.47 1roe n ILE 25 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1roe n LEU 26 N 0.18 0.39 0.19 7.28 -0.00 -1.26 0.17 117.00 123.95 1roe n LEU 26 Ca 0.00 0.54 0.04 0.00 -0.00 0.00 0.00 56.01 56.59 1roe n LEU 26 Cb 0.27 -0.43 0.36 0.00 -0.00 0.00 0.00 43.42 43.62 1roe n LEU 26 CO 0.00 -0.13 0.70 -0.78 -0.00 0.00 0.00 177.39 177.19 1roe h ASP 27 N 0.00 0.00 0.83 1.45 3.58 -1.90 0.09 116.42 120.47 1roe h ASP 27 Ca 0.00 0.00 -0.15 0.00 0.42 0.00 0.00 57.03 57.30 1roe h ASP 27 Cb 0.58 0.00 -0.03 0.00 1.72 0.00 0.00 39.33 41.60 1roe h ASP 27 CO 0.00 0.38 -1.26 -0.37 -2.88 0.00 0.00 179.24 175.11 1roe h VAL 28 N 0.00 0.54 -0.45 2.25 -1.51 -0.91 -2.84 116.25 113.32 1roe h VAL 28 Ca -0.00 -1.99 0.13 0.00 -1.23 0.00 0.00 66.70 63.60 1roe h VAL 28 Cb 0.75 2.07 -0.02 0.00 -2.13 0.00 0.00 31.29 31.96 1roe h VAL 28 CO 0.05 0.31 0.74 0.00 -1.23 0.00 0.00 177.57 177.43 1roe h ALA 29 N 1.45 2.19 0.00 5.19 0.00 0.37 3.04 119.26 131.51 1roe h ALA 29 Ca -0.13 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.76 1roe h ALA 29 Cb 1.53 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.36 1roe h ALA 29 CO 0.05 -0.97 -0.02 0.39 0.00 0.00 0.00 179.25 178.70 1roe n GLU 30 N -3.22 0.01 -0.28 0.00 1.02 -1.10 0.25 120.64 117.33 1roe n GLU 30 Ca 0.09 0.00 0.23 0.00 -0.02 0.00 0.00 57.16 57.47 1roe n GLU 30 Cb 0.90 -0.37 0.56 0.00 -0.02 0.00 0.00 31.44 32.50 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 -0.02 0.31 0.11 3.49 4.11 -1.34 1.08 114.58 122.32 1roe h GLU 31 Ca 0.00 -0.02 -0.33 0.00 0.07 0.00 0.00 59.36 59.08 1roe h GLU 31 Cb 0.02 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.18 1roe h GLU 31 CO 0.00 0.21 -1.79 0.37 0.07 0.00 0.00 179.01 177.86 1roe h GLN 32 N 0.32 0.23 0.00 1.06 5.75 0.48 -3.49 115.11 119.47 1roe h GLN 32 Ca 0.53 -0.39 0.00 0.00 -0.15 0.00 0.00 58.65 58.63 1roe h GLN 32 Cb 1.47 0.15 0.00 0.00 1.07 0.00 0.00 27.48 30.17 1roe h GLN 32 CO -0.19 1.07 0.00 0.41 -2.65 0.00 0.00 178.83 177.47 1roe n GLY 33 N 1.81 0.73 0.00 2.39 0.00 0.37 -4.89 105.19 105.61 1roe n GLY 33 Ca -0.24 -0.70 0.00 0.00 0.00 0.00 0.00 46.02 45.08 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 0.00 0.99 4.77 0.69 -4.67 117.00 118.78 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 0.32 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.41 1roe n LEU 34 CO 0.00 0.00 0.00 -0.67 -1.33 0.00 0.00 177.39 175.39 1roe n ASP 35 N 0.00 0.00 -0.68 -1.43 2.03 -1.26 -4.68 116.55 110.53 1roe n ASP 35 Ca 0.00 0.00 0.09 0.00 0.52 0.00 0.00 54.79 55.40 1roe n ASP 35 Cb 0.00 0.00 -0.02 0.00 -0.72 0.00 0.00 41.12 40.38 1roe n ASP 35 CO 0.00 0.00 0.00 0.18 -1.92 0.00 0.00 177.20 175.46 1roe n LEU 36 N 0.00 0.00 0.00 -2.67 4.32 -1.26 -4.74 117.00 112.65 1roe n LEU 36 Ca 0.00 0.68 0.00 0.00 -0.02 0.00 0.00 56.01 56.67 1roe n LEU 36 Cb 0.00 -2.16 0.00 0.00 -1.62 0.00 0.00 43.42 39.64 1roe n LEU 36 CO 0.00 -1.32 0.00 -0.81 -1.22 0.00 0.00 177.39 174.04 1roe n PRO 37 N -2.18 0.00 -3.68 3.23 -0.04 -1.26 -4.99 135.00 126.08 1roe n PRO 37 Ca 0.00 0.00 -0.18 0.00 -0.04 0.00 0.00 63.50 63.29 1roe n PRO 37 Cb 0.29 -0.10 -0.17 0.00 -0.04 0.00 0.00 33.50 33.48 1roe n PRO 37 CO 0.00 0.00 0.00 0.12 -0.04 0.00 0.00 175.50 175.58 1roe s PHE 38 N -0.01 -0.04 0.00 0.54 2.19 -1.26 -5.10 117.98 114.30 1roe s PHE 38 Ca 0.00 0.39 0.00 0.00 0.33 0.00 0.00 56.93 57.65 1roe s PHE 38 Cb 0.00 -0.35 0.00 0.00 -1.31 0.00 0.00 43.02 41.36 1roe s PHE 38 CO 0.00 -0.21 0.00 -1.13 1.83 0.00 0.00 175.22 175.71 1roe n SER 39 N 5.12 0.00 -0.10 6.13 3.41 -1.26 -5.02 113.62 121.90 1roe n SER 39 Ca -0.08 0.00 -0.14 0.00 -0.26 0.00 0.00 58.87 58.39 1roe n SER 39 Cb 0.50 0.00 -0.10 0.00 -0.26 0.00 0.00 64.21 64.35 1roe n SER 39 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1roe n ARG 41 N -3.10 -1.94 -0.70 0.00 5.12 -1.26 -4.79 116.66 109.99 1roe n ARG 41 Ca -0.37 0.29 -0.03 0.00 -1.93 0.00 0.00 57.85 55.81 1roe n ARG 41 Cb 0.90 -3.94 -0.03 0.00 -1.16 0.00 0.00 32.46 28.22 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 -4.51 1.77 -3.99 7.54 0.00 -1.26 -4.99 120.51 115.08 1roe n ALA 42 Ca -0.25 -0.34 -0.30 0.00 0.00 0.00 0.00 53.44 52.56 1roe n ALA 42 Cb 0.65 -0.23 0.00 0.00 0.00 0.00 0.00 19.45 19.87 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 -0.39 0.00 0.00 0.00 -1.26 -4.82 105.19 98.72 1roe n GLY 43 Ca -0.14 0.16 0.00 0.00 0.00 0.00 0.00 46.02 46.04 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 1.95 -2.22 4.61 0.00 -1.26 -5.03 120.51 114.08 1roe n ALA 44 Ca -0.07 -0.40 -0.08 0.00 0.00 0.00 0.00 53.44 52.89 1roe n ALA 44 Cb 0.57 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 19.93 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 0.02 1.59 0.17 0.00 2.88 -1.26 -4.59 113.62 112.43 1roe n SER 46 Ca -0.12 -2.91 0.12 0.00 -1.33 0.00 0.00 58.87 54.63 1roe n SER 46 Cb 0.62 -0.39 0.16 0.00 -0.75 0.00 0.00 64.21 63.85 1roe n SER 46 CO 0.00 0.00 0.00 0.71 -1.23 0.00 0.00 175.04 174.52 1roe h THR 47 N 2.33 0.00 0.00 2.46 1.35 -1.92 -3.25 112.91 113.88 1roe h THR 47 Ca -0.02 -0.90 0.00 0.00 -0.55 0.00 0.00 66.41 64.94 1roe h THR 47 Cb 1.16 1.75 0.00 0.00 -1.73 0.00 0.00 68.15 69.34 1roe h THR 47 CO 0.01 0.00 -0.68 0.00 -0.25 0.00 0.00 175.52 174.60 1roe n ALA 49 N -1.66 0.00 0.00 0.00 0.00 -1.23 -4.29 120.51 113.33 1roe n ALA 49 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.48 1roe n ALA 49 Cb 0.39 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.84 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 2.94 0.00 0.00 0.00 -1.22 -4.54 105.19 107.37 1roe n GLY 50 Ca 0.00 -1.70 0.00 0.00 0.00 0.00 0.00 46.02 44.32 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 0.31 0.00 -0.76 1.61 4.76 0.21 -4.74 118.16 119.56 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 -0.06 -0.35 -0.00 -1.24 -1.06 117.00 114.29 1roe n LEU 52 Ca 0.00 0.00 -0.21 0.00 -0.00 0.00 0.00 56.01 55.80 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 -1.00 0.00 -0.00 0.00 0.00 177.39 176.39 1roe n LEU 53 N 0.00 2.59 0.00 1.47 -0.00 -0.85 -3.70 117.00 116.51 1roe n LEU 53 Ca 0.00 0.14 0.00 0.00 -0.00 0.00 0.00 56.01 56.15 1roe n LEU 53 Cb 0.00 -1.01 0.00 0.00 -0.00 0.00 0.00 43.42 42.41 1roe n LEU 53 CO 0.00 0.78 0.00 -1.84 -0.00 0.00 0.00 177.39 176.33 1roe n GLU 54 N -3.60 0.00 0.00 1.47 0.28 -1.21 -3.67 120.64 113.91 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 0.97 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.84 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 1.01 -1.84 0.00 -1.24 -4.75 105.19 98.38 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 -2.32 1.61 4.07 -1.25 -1.32 120.64 121.42 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 -0.10 -0.01 0.00 -0.06 0.00 0.00 31.44 31.27 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 -2.70 0.00 -3.98 6.31 0.24 -1.25 -2.25 118.33 114.70 1roe n VAL 57 Ca -0.00 -0.29 -0.08 0.00 -2.04 0.00 0.00 64.34 61.93 1roe n VAL 57 Cb 0.00 0.06 -0.08 0.00 -1.47 0.00 0.00 33.84 32.35 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 -1.34 0.27 -0.06 -1.34 2.15 0.97 -4.57 116.67 112.76 1roe s ASP 58 Ca 0.00 -0.85 0.17 0.00 0.43 0.00 0.00 52.55 52.31 1roe s ASP 58 Cb 0.00 0.29 -0.26 0.00 -0.30 0.00 0.00 42.92 42.65 1roe s ASP 58 CO 0.00 -0.69 0.32 0.00 -0.17 0.00 0.00 175.17 174.62 1roe n GLN 59 N -0.01 0.71 -1.65 4.34 6.02 -1.26 -1.61 117.38 123.92 1roe n GLN 59 Ca -0.13 -0.13 -0.19 0.00 -0.01 0.00 0.00 57.00 56.54 1roe n GLN 59 Cb 0.62 -1.42 -0.08 0.00 1.02 0.00 0.00 30.24 30.38 1roe n GLN 59 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 177.06 176.50 1roe n SER 60 N -2.23 -5.37 -3.79 1.08 2.88 -1.26 -4.95 113.62 99.99 1roe n SER 60 Ca -0.09 0.43 -0.20 0.00 -1.33 0.00 0.00 58.87 57.68 1roe n SER 60 Cb 0.59 -4.56 -0.17 0.00 -0.75 0.00 0.00 64.21 59.32 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 -2.73 1.07 -0.52 -3.46 -1.08 -1.26 -5.10 116.67 103.59 1roe s ASP 61 Ca 0.00 -0.05 -0.28 0.00 -0.52 0.00 0.00 52.55 51.70 1roe s ASP 61 Cb 0.00 -0.33 0.03 0.00 -1.46 0.00 0.00 42.92 41.17 1roe s ASP 61 CO 0.00 -0.16 1.15 -1.10 0.52 0.00 0.00 175.17 175.59 1roe s GLN 62 N 1.57 3.62 -0.29 4.34 -1.52 -1.26 -4.68 119.66 121.43 1roe s GLN 62 Ca -0.02 0.40 0.11 0.00 -1.95 0.00 0.00 55.36 53.90 1roe s GLN 62 Cb -0.13 -3.96 0.35 0.00 -0.22 0.00 0.00 33.01 29.05 1roe s GLN 62 CO -0.03 -1.52 1.41 0.43 -0.25 0.00 0.00 175.29 175.34 1roe n SER 63 N 8.09 -1.29 -1.76 5.90 7.64 -1.26 -4.96 113.62 125.97 1roe n SER 63 Ca 0.10 -2.07 -0.15 0.00 1.01 0.00 0.00 58.87 57.75 1roe n SER 63 Cb 0.49 0.60 -0.01 0.00 -1.01 0.00 0.00 64.21 64.28 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 -1.33 -0.73 -3.60 1.43 -0.00 -1.26 -4.98 117.46 106.99 1roe n PHE 64 Ca -0.17 0.00 -0.19 0.00 -0.00 0.00 0.00 57.45 57.10 1roe n PHE 64 Cb 0.83 -3.20 -0.15 0.00 -0.00 0.00 0.00 39.48 36.96 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 -4.45 -0.02 0.00 -2.13 1.02 -1.26 -4.93 118.68 106.92 1roe s LEU 65 Ca 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 54.13 54.14 1roe s LEU 65 Cb 0.00 0.22 0.00 0.00 0.02 0.00 0.00 46.19 46.43 1roe s LEU 65 CO 0.00 -0.29 0.00 0.47 0.02 0.00 0.00 176.35 176.55 1roe n ASP 66 N 5.32 0.11 0.25 2.29 8.00 -1.26 -4.78 116.55 126.47 1roe n ASP 66 Ca -0.05 0.00 0.13 0.00 0.71 0.00 0.00 54.79 55.58 1roe n ASP 66 Cb 0.50 0.00 0.53 0.00 -0.02 0.00 0.00 41.12 42.13 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 0.22 -2.24 3.58 -1.96 -2.82 116.42 113.21 1roe h ASP 67 Ca 0.00 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.44 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 0.11 -0.10 -0.78 -2.88 0.00 0.00 179.24 175.59 1roe h ASP 68 N 0.00 -0.25 -0.17 2.28 1.82 -1.94 2.11 116.42 120.28 1roe h ASP 68 Ca -0.00 -0.27 -0.00 0.00 -0.39 0.00 0.00 57.03 56.36 1roe h ASP 68 Cb 0.67 0.06 -0.01 0.00 0.68 0.00 0.00 39.33 40.73 1roe h ASP 68 CO 0.01 0.26 0.09 0.06 -1.61 0.00 0.00 179.24 178.05 1roe h GLN 69 N -0.88 0.23 0.00 0.28 -0.00 -1.91 -1.56 115.11 111.27 1roe h GLN 69 Ca -0.03 -0.03 -0.05 0.00 -0.00 0.00 0.00 58.65 58.54 1roe h GLN 69 Cb 0.51 -0.04 -0.01 0.00 -0.00 0.00 0.00 27.48 27.93 1roe h GLN 69 CO 0.05 0.24 -0.26 0.82 -0.00 0.00 0.00 178.83 179.68 1roe h ILE 70 N 0.16 0.50 -1.40 1.86 2.04 -1.55 -2.85 117.51 116.27 1roe h ILE 70 Ca 0.06 -1.46 0.41 0.00 1.00 0.00 0.00 64.86 64.87 1roe h ILE 70 Cb 0.08 2.05 -0.06 0.00 -0.74 0.00 0.00 36.82 38.15 1roe h ILE 70 CO -0.01 0.25 1.09 1.05 0.00 0.00 0.00 178.15 180.53 1roe h GLU 71 N 0.00 0.00 -3.53 2.37 4.11 0.45 -2.38 114.58 115.61 1roe h GLU 71 Ca -0.00 0.00 -0.60 0.00 0.07 0.00 0.00 59.36 58.83 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 0.03 0.00 -0.75 0.15 0.07 0.00 0.00 179.01 178.51 1roe s LYS 72 N -4.82 0.92 0.44 1.06 -0.14 -1.07 -2.00 119.74 114.13 1roe s LYS 72 Ca -0.05 -1.37 0.00 0.00 -1.36 0.00 0.00 55.97 53.19 1roe s LYS 72 Cb 0.23 -2.18 0.00 0.00 -1.68 0.00 0.00 37.83 34.20 1roe s LYS 72 CO 0.77 -1.03 0.00 0.41 -0.76 0.00 0.00 175.35 174.75 1roe n GLY 73 N 4.48 -4.08 3.51 -3.33 0.00 -0.90 0.26 105.19 105.14 1roe n GLY 73 Ca 0.01 -0.86 -0.29 0.00 0.00 0.00 0.00 46.02 44.87 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 -4.02 2.59 0.00 1.61 0.08 -1.22 -3.56 117.98 113.46 1roe s PHE 74 Ca 0.00 -0.23 0.00 0.00 0.12 0.00 0.00 56.93 56.82 1roe s PHE 74 Cb 0.00 -1.37 0.00 0.00 -0.57 0.00 0.00 43.02 41.08 1roe s PHE 74 CO 0.00 0.40 0.74 0.28 -0.10 0.00 0.00 175.22 176.54 1roe n VAL 75 N 0.74 0.00 -3.91 -0.44 0.31 -1.26 -4.52 118.33 109.26 1roe n VAL 75 Ca -0.15 1.24 -0.30 0.00 -0.01 0.00 0.00 64.34 65.12 1roe n VAL 75 Cb 0.53 -2.18 -0.15 0.00 -0.91 0.00 0.00 33.84 31.12 1roe n VAL 75 CO 0.00 0.00 0.00 -1.48 -1.32 0.00 0.00 176.83 174.03 1roe s LEU 76 N -2.60 2.87 0.46 7.52 2.34 -1.26 -4.35 118.68 123.64 1roe s LEU 76 Ca 0.00 -1.44 0.23 0.00 0.06 0.00 0.00 54.13 52.98 1roe s LEU 76 Cb 0.00 -1.18 1.09 0.00 -0.56 0.00 0.00 46.19 45.54 1roe s LEU 76 CO 0.00 -0.30 1.93 0.74 -1.06 0.00 0.00 176.35 177.66 1roe h THR 77 N 6.62 0.74 0.00 5.48 2.02 -1.81 0.39 112.91 126.35 1roe h THR 77 Ca -0.14 -0.93 0.00 0.00 0.77 0.00 0.00 66.41 66.10 1roe h THR 77 Cb 1.05 1.58 0.00 0.00 -1.74 0.00 0.00 68.15 69.04 1roe h THR 77 CO 0.44 0.22 0.00 0.00 0.37 0.00 0.00 175.52 176.56 1roe n VAL 79 N -2.52 0.00 -2.41 0.00 0.31 -0.46 -5.02 118.33 108.22 1roe n VAL 79 Ca -0.02 -0.30 -0.42 0.00 -0.01 0.00 0.00 64.34 63.59 1roe n VAL 79 Cb 0.05 1.05 -0.03 0.00 -0.91 0.00 0.00 33.84 34.01 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 -0.52 3.50 -0.11 3.52 0.00 0.12 -4.80 121.76 123.48 1roe s ALA 80 Ca 0.00 0.69 -0.01 0.00 0.00 0.00 0.00 51.96 52.64 1roe s ALA 80 Cb 0.00 -3.53 -0.03 0.00 0.00 0.00 0.00 23.12 19.57 1roe s ALA 80 CO 0.00 -0.77 -0.07 -0.47 0.00 0.00 0.00 175.76 174.45 1roe s TYR 81 N 2.17 2.93 0.07 0.00 5.04 -0.63 -3.65 117.35 123.28 1roe s TYR 81 Ca 0.58 -0.22 -0.31 0.00 -2.44 0.00 0.00 57.07 54.67 1roe s TYR 81 Cb -0.26 -1.81 -0.07 0.00 0.35 0.00 0.00 41.96 40.16 1roe s TYR 81 CO 0.23 0.10 1.41 -1.25 -1.34 0.00 0.00 175.55 174.69 1roe s PRO 82 N -0.19 4.30 0.00 4.97 0.04 -1.20 0.32 135.00 143.25 1roe s PRO 82 Ca 0.02 2.05 0.00 0.00 0.04 0.00 0.00 61.00 63.11 1roe s PRO 82 Cb -0.13 -3.39 0.00 0.00 0.04 0.00 0.00 34.50 31.02 1roe s PRO 82 CO 0.03 -0.50 0.89 2.89 0.04 0.00 0.00 177.00 180.35 1roe n ARG 83 N 4.55 0.00 -3.70 4.56 -4.01 -0.95 -4.24 116.66 112.87 1roe n ARG 83 Ca 0.12 -0.85 -0.03 0.00 -1.04 0.00 0.00 57.85 56.05 1roe n ARG 83 Cb 0.43 -0.46 -0.01 0.00 -3.04 0.00 0.00 32.46 29.38 1roe n ARG 83 CO 0.00 0.00 0.00 -1.54 -3.04 0.00 0.00 177.63 173.05 1roe s SER 84 N -0.80 -0.16 0.40 2.89 1.04 -1.26 -4.98 113.70 110.83 1roe s SER 84 Ca 0.00 -0.31 -0.27 0.00 0.48 0.00 0.00 55.95 55.85 1roe s SER 84 Cb 0.00 0.40 -0.10 0.00 0.10 0.00 0.00 66.02 66.43 1roe s SER 84 CO 0.00 -0.74 1.39 -0.62 0.98 0.00 0.00 173.24 174.25 1roe s ASP 85 N -2.90 6.29 0.34 7.02 2.15 -1.06 -3.96 116.67 124.55 1roe s ASP 85 Ca 0.12 2.84 0.08 0.00 0.43 0.00 0.00 52.55 56.02 1roe s ASP 85 Cb 0.00 -2.65 -0.07 0.00 -0.30 0.00 0.00 42.92 39.90 1roe s ASP 85 CO 0.00 -0.88 -0.06 0.00 -0.17 0.00 0.00 175.17 174.06 1roe n LYS 87 N -0.78 0.67 0.00 0.00 3.00 -1.25 -0.88 118.16 118.92 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 0.64 -1.46 0.00 0.00 0.00 0.00 0.00 35.03 34.22 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 2.09 0.00 -3.53 3.15 2.08 0.44 -4.05 119.36 119.55 1roe n ILE 88 Ca 0.14 0.00 -0.07 0.00 0.56 0.00 0.00 62.75 63.38 1roe n ILE 88 Cb 0.59 0.00 -0.02 0.00 -0.75 0.00 0.00 39.64 39.46 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 -0.30 0.00 1.39 0.20 -0.22 0.74 118.68 120.49 1roe s LEU 89 Ca 0.00 -0.00 0.00 0.00 0.69 0.00 0.00 54.13 54.82 1roe s LEU 89 Cb 0.00 1.83 0.00 0.00 -0.43 0.00 0.00 46.19 47.59 1roe s LEU 89 CO 0.00 -0.51 0.21 1.07 -0.29 0.00 0.00 176.35 176.83 1roe n THR 90 N -0.20 0.00 0.73 3.68 5.66 -0.59 0.67 114.28 124.22 1roe n THR 90 Ca -0.06 -0.24 0.03 0.00 -3.05 0.00 0.00 64.05 60.72 1roe n THR 90 Cb 0.61 1.44 0.12 0.00 -1.55 0.00 0.00 70.33 70.95 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 -0.07 2.01 -3.84 1.09 5.15 0.82 -4.54 115.26 115.89 1roe n ASN 91 Ca 0.00 -2.18 -0.09 0.00 -0.60 0.00 0.00 54.58 51.70 1roe n ASN 91 Cb 0.11 -0.41 -0.05 0.00 -0.53 0.00 0.00 39.78 38.90 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 -1.60 1.31 0.00 1.20 -0.44 -1.25 -4.82 119.66 114.06 1roe s GLN 92 Ca 0.16 -1.00 0.00 0.00 -2.50 0.00 0.00 55.36 52.02 1roe s GLN 92 Cb 0.11 0.47 0.00 0.00 -1.64 0.00 0.00 33.01 31.95 1roe s GLN 92 CO 0.07 -0.53 0.00 -0.85 0.50 0.00 0.00 175.29 174.48 1roe n GLU 93 N -0.30 0.00 0.00 1.67 0.28 -1.26 -3.40 120.64 117.63 1roe n GLU 93 Ca -0.09 0.00 0.01 0.00 -0.16 0.00 0.00 57.16 56.93 1roe n GLU 93 Cb 0.63 0.00 0.07 0.00 1.43 0.00 0.00 31.44 33.56 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 0.08 0.29 3.44 -0.58 -1.26 -2.85 120.64 119.75 1roe n GLU 94 Ca 0.00 0.00 0.08 0.00 -0.42 0.00 0.00 57.16 56.82 1roe n GLU 94 Cb 0.05 -1.44 0.44 0.00 -0.57 0.00 0.00 31.44 29.92 1roe n GLU 94 CO 0.00 0.00 0.00 0.93 -0.48 0.00 0.00 177.13 177.58 1roe h GLU 95 N 0.00 0.00 0.00 3.49 5.08 -1.85 -0.12 114.58 121.18 1roe h GLU 95 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1roe h GLU 95 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1roe h GLU 95 CO 0.00 0.00 0.00 1.28 -1.00 0.00 0.00 179.01 179.29 1roe n LEU 96 N -2.52 0.00 0.00 1.33 4.77 0.73 -4.19 117.00 117.12 1roe n LEU 96 Ca -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.97 1roe n LEU 96 Cb 0.56 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.65 1roe n LEU 96 CO 0.07 0.00 0.00 -1.22 -1.33 0.00 0.00 177.39 174.91