#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 -3.62 115.64 113.22 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 -1.65 -0.03 0.00 0.01 0.00 0.00 72.50 70.82 1roe s THR 2 CO 0.00 -0.20 0.28 -0.31 -0.69 0.00 0.00 174.62 173.70 1roe s TYR 3 N -3.91 2.69 0.03 4.92 2.02 0.18 -4.84 117.35 118.44 1roe s TYR 3 Ca 0.12 -0.50 -0.03 0.00 -0.37 0.00 0.00 57.07 56.29 1roe s TYR 3 Cb 0.01 -2.02 -0.02 0.00 -0.40 0.00 0.00 41.96 39.53 1roe s TYR 3 CO -0.02 0.05 0.04 0.21 -1.57 0.00 0.00 175.55 174.26 1roe s LYS 4 N -4.02 0.47 0.12 -0.62 2.36 -1.24 -2.64 119.74 114.18 1roe s LYS 4 Ca 0.44 -0.70 -0.12 0.00 -2.55 0.00 0.00 55.97 53.04 1roe s LYS 4 Cb -0.01 0.18 0.01 0.00 -1.05 0.00 0.00 37.83 36.96 1roe s LYS 4 CO 0.25 -0.10 0.30 0.14 1.55 0.00 0.00 175.35 177.49 1roe s VAL 5 N -2.16 0.10 -0.12 4.02 -7.23 0.15 -0.99 120.40 114.16 1roe s VAL 5 Ca -0.09 -0.94 -0.01 0.00 -1.81 0.00 0.00 61.98 59.14 1roe s VAL 5 Cb -0.04 -1.33 0.03 0.00 0.56 0.00 0.00 36.38 35.60 1roe s VAL 5 CO -0.03 -0.46 -0.06 -0.89 -0.31 0.00 0.00 175.10 173.36 1roe s THR 6 N -3.85 0.94 0.00 5.32 2.01 -0.08 -2.49 115.64 117.48 1roe s THR 6 Ca 0.05 -0.32 0.00 0.00 0.31 0.00 0.00 61.69 61.74 1roe s THR 6 Cb 0.03 -1.03 0.00 0.00 0.01 0.00 0.00 72.50 71.51 1roe s THR 6 CO -0.10 0.28 0.00 0.00 -0.69 0.00 0.00 174.62 174.11 1roe n LEU 7 N 4.96 0.00 0.00 4.42 -0.00 -0.06 0.18 117.00 126.51 1roe n LEU 7 Ca -0.11 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.90 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 0.16 0.00 0.00 1.33 -0.00 0.00 0.00 177.39 178.88 1roe n VAL 8 N 0.00 0.00 0.00 1.47 0.24 0.26 -0.57 118.33 119.74 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 -0.08 7.34 1.74 -1.24 -1.85 116.66 122.56 1roe n ARG 9 Ca 0.00 0.00 -0.10 0.00 -0.77 0.00 0.00 57.85 56.98 1roe n ARG 9 Cb 0.00 0.00 -0.04 0.00 -1.02 0.00 0.00 32.46 31.40 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 -1.84 0.50 0.00 5.56 -0.04 -1.26 -0.76 135.00 137.16 1roe n PRO 10 Ca 0.00 0.43 0.00 0.00 -0.04 0.00 0.00 63.50 63.89 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 -4.53 0.00 -0.92 3.54 -0.08 -1.26 -4.92 116.55 108.38 1roe n ASP 11 Ca -0.15 0.00 -0.05 0.00 -1.51 0.00 0.00 54.79 53.07 1roe n ASP 11 Cb 0.43 0.00 -0.05 0.00 2.34 0.00 0.00 41.12 43.84 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 0.03 0.29 3.99 0.27 0.00 -1.26 -5.13 105.19 103.39 1roe n GLY 12 Ca 0.00 -0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.82 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 -0.77 5.28 -0.20 1.61 0.01 -1.26 -4.95 113.70 113.41 1roe s SER 13 Ca 0.00 -0.28 -0.14 0.00 1.31 0.00 0.00 55.95 56.84 1roe s SER 13 Cb 0.01 -0.57 0.06 0.00 0.21 0.00 0.00 66.02 65.72 1roe s SER 13 CO -0.00 -1.12 0.51 -1.61 0.41 0.00 0.00 173.24 171.42 1roe s GLU 14 N -4.66 0.53 0.00 12.44 2.02 -1.26 -3.72 118.70 124.06 1roe s GLU 14 Ca 0.58 0.85 0.00 0.00 0.02 0.00 0.00 54.97 56.42 1roe s GLU 14 Cb -0.09 0.13 0.00 0.00 0.10 0.00 0.00 34.13 34.27 1roe s GLU 14 CO 0.37 -0.12 0.00 0.25 0.02 0.00 0.00 175.26 175.78 1roe n THR 15 N 3.73 0.00 -3.51 3.63 -2.24 0.27 -4.88 114.28 111.28 1roe n THR 15 Ca -0.19 0.00 -0.15 0.00 -2.27 0.00 0.00 64.05 61.44 1roe n THR 15 Cb 0.56 0.00 -0.05 0.00 -2.10 0.00 0.00 70.33 68.75 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 -2.30 0.00 0.27 4.28 -1.32 -1.24 -0.88 115.64 114.44 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 0.58 0.00 -3.84 5.08 -5.35 -1.04 -4.80 119.36 110.00 1roe n ILE 17 Ca -0.17 -1.87 -0.11 0.00 -0.27 0.00 0.00 62.75 60.34 1roe n ILE 17 Cb 0.59 0.88 -0.09 0.00 -1.74 0.00 0.00 39.64 39.28 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 -2.82 0.01 -0.04 7.28 1.47 -1.25 -0.67 116.67 120.63 1roe s ASP 18 Ca 0.27 -0.29 -0.03 0.00 1.18 0.00 0.00 52.55 53.68 1roe s ASP 18 Cb 0.01 0.28 0.01 0.00 -0.34 0.00 0.00 42.92 42.89 1roe s ASP 18 CO 0.19 -0.52 0.11 -0.69 0.68 0.00 0.00 175.17 174.94 1roe s VAL 19 N -2.24 -0.01 -2.00 2.11 1.01 -1.08 -4.79 120.40 113.40 1roe s VAL 19 Ca -0.08 0.04 0.01 0.00 0.00 0.00 0.00 61.98 61.95 1roe s VAL 19 Cb -0.03 -0.16 0.02 0.00 0.00 0.00 0.00 36.38 36.22 1roe s VAL 19 CO -0.02 0.01 0.25 -0.81 0.00 0.00 0.00 175.10 174.53 1roe n PRO 20 N 3.24 0.14 -0.78 2.72 -0.04 -1.26 -0.64 135.00 138.37 1roe n PRO 20 Ca -0.15 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.31 1roe n PRO 20 Cb 0.58 -1.09 0.00 0.00 -0.04 0.00 0.00 33.50 32.94 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 -0.59 -0.17 -2.84 0.54 2.13 -1.24 -4.66 120.64 113.81 1roe n GLU 21 Ca 0.01 0.04 -0.11 0.00 0.66 0.00 0.00 57.16 57.76 1roe n GLU 21 Cb 0.00 -3.62 0.05 0.00 0.27 0.00 0.00 31.44 28.15 1roe n GLU 21 CO 0.00 0.00 0.00 -0.25 -0.41 0.00 0.00 177.13 176.47 1roe n ASP 22 N -0.09 -1.74 0.00 4.31 9.92 -1.26 -4.88 116.55 122.81 1roe n ASP 22 Ca 0.00 -3.47 0.00 0.00 -0.53 0.00 0.00 54.79 50.79 1roe n ASP 22 Cb 0.04 1.34 0.00 0.00 -0.64 0.00 0.00 41.12 41.86 1roe n ASP 22 CO 0.00 0.00 0.00 -1.84 0.13 0.00 0.00 177.20 175.49 1roe n GLU 23 N 0.59 0.00 -3.99 -1.24 0.28 -1.26 -5.13 120.64 109.89 1roe n GLU 23 Ca 0.11 0.00 -0.13 0.00 -0.16 0.00 0.00 57.16 56.98 1roe n GLU 23 Cb 0.67 0.00 -0.02 0.00 1.43 0.00 0.00 31.44 33.53 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 2.39 0.75 -0.21 -1.84 2.02 -1.26 -4.52 117.35 114.68 1roe s TYR 24 Ca 0.00 -1.14 0.00 0.00 -0.37 0.00 0.00 57.07 55.57 1roe s TYR 24 Cb 0.00 0.23 0.06 0.00 -0.40 0.00 0.00 41.96 41.85 1roe s TYR 24 CO 0.00 -1.29 0.98 0.44 -1.57 0.00 0.00 175.55 174.11 1roe n ILE 25 N -0.56 1.00 0.59 2.71 -5.35 -1.24 -3.65 119.36 112.86 1roe n ILE 25 Ca -0.02 -0.15 0.12 0.00 -0.27 0.00 0.00 62.75 62.43 1roe n ILE 25 Cb 0.61 -0.86 0.26 0.00 -1.74 0.00 0.00 39.64 37.91 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 0.30 0.75 0.20 7.28 4.77 -1.26 0.14 117.00 129.18 1roe n LEU 26 Ca 0.04 0.37 0.07 0.00 -0.03 0.00 0.00 56.01 56.46 1roe n LEU 26 Cb 0.54 -0.24 0.43 0.00 -2.33 0.00 0.00 43.42 41.83 1roe n LEU 26 CO 0.05 -0.11 0.76 -0.78 -1.33 0.00 0.00 177.39 175.98 1roe h ASP 27 N 0.00 0.00 0.75 -1.43 3.58 -1.89 0.13 116.42 117.55 1roe h ASP 27 Ca 0.00 0.00 -0.17 0.00 0.42 0.00 0.00 57.03 57.28 1roe h ASP 27 Cb 0.74 0.00 -0.03 0.00 1.72 0.00 0.00 39.33 41.76 1roe h ASP 27 CO 0.00 0.31 -1.36 -0.37 -2.88 0.00 0.00 179.24 174.94 1roe h VAL 28 N 0.00 0.53 -0.44 2.25 -1.51 -1.52 -2.80 116.25 112.75 1roe h VAL 28 Ca -0.00 -2.02 0.13 0.00 -1.23 0.00 0.00 66.70 63.58 1roe h VAL 28 Cb 0.71 2.06 -0.02 0.00 -2.13 0.00 0.00 31.29 31.92 1roe h VAL 28 CO 0.04 0.30 0.75 0.00 -1.23 0.00 0.00 177.57 177.43 1roe h ALA 29 N 1.42 2.19 -0.15 5.19 0.00 0.33 2.97 119.26 131.21 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 1.58 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.40 1roe h ALA 29 CO 0.05 -0.98 0.00 0.39 0.00 0.00 0.00 179.25 178.71 1roe n GLU 30 N -3.18 0.00 -0.25 0.00 1.02 -1.09 0.26 120.64 117.39 1roe n GLU 30 Ca 0.09 0.00 0.23 0.00 -0.02 0.00 0.00 57.16 57.46 1roe n GLU 30 Cb 0.91 -0.35 0.57 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 0.28 0.13 3.49 4.11 -1.32 1.26 114.58 122.54 1roe h GLU 31 Ca 0.00 -0.02 -0.34 0.00 0.07 0.00 0.00 59.36 59.07 1roe h GLU 31 Cb 0.00 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.18 1roe h GLU 31 CO 0.00 0.19 -1.78 0.37 0.07 0.00 0.00 179.01 177.86 1roe h GLN 32 N 0.29 0.28 0.00 1.06 5.75 0.47 -3.49 115.11 119.48 1roe h GLN 32 Ca 0.49 -0.48 0.00 0.00 -0.15 0.00 0.00 58.65 58.51 1roe h GLN 32 Cb 1.43 0.18 0.00 0.00 1.07 0.00 0.00 27.48 30.16 1roe h GLN 32 CO -0.16 1.16 0.00 0.41 -2.65 0.00 0.00 178.83 177.59 1roe n GLY 33 N 1.83 0.75 0.00 2.39 0.00 0.43 -4.89 105.19 105.70 1roe n GLY 33 Ca -0.24 -0.69 0.00 0.00 0.00 0.00 0.00 46.02 45.09 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 0.71 -4.64 117.00 118.83 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 0.33 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.42 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 -0.56 -1.43 -0.08 -1.26 -4.68 116.55 108.53 1roe n ASP 35 Ca 0.00 0.00 0.06 0.00 -1.51 0.00 0.00 54.79 53.34 1roe n ASP 35 Cb 0.00 0.00 -0.01 0.00 2.34 0.00 0.00 41.12 43.45 1roe n ASP 35 CO 0.00 0.00 0.00 0.18 0.12 0.00 0.00 177.20 177.50 1roe n LEU 36 N 0.00 0.00 0.00 -2.67 4.32 -1.26 -4.63 117.00 112.76 1roe n LEU 36 Ca 0.00 0.44 0.00 0.00 -0.02 0.00 0.00 56.01 56.43 1roe n LEU 36 Cb 0.00 -1.41 0.00 0.00 -1.62 0.00 0.00 43.42 40.39 1roe n LEU 36 CO 0.00 -1.04 0.03 -0.81 -1.22 0.00 0.00 177.39 174.36 1roe n PRO 37 N -1.68 0.00 -3.42 3.23 -0.04 -1.26 -4.95 135.00 126.88 1roe n PRO 37 Ca 0.00 0.23 -0.11 0.00 -0.04 0.00 0.00 63.50 63.58 1roe n PRO 37 Cb 0.18 -0.77 -0.09 0.00 -0.04 0.00 0.00 33.50 32.78 1roe n PRO 37 CO 0.00 0.00 0.00 -0.59 -0.04 0.00 0.00 175.50 174.87 1roe s PHE 38 N -0.59 -0.70 0.00 0.54 -0.12 -1.26 -5.11 117.98 110.75 1roe s PHE 38 Ca 0.00 0.78 0.00 0.00 -0.05 0.00 0.00 56.93 57.66 1roe s PHE 38 Cb 0.00 -0.03 0.00 0.00 -0.63 0.00 0.00 43.02 42.36 1roe s PHE 38 CO 0.00 -0.66 0.00 0.43 -0.05 0.00 0.00 175.22 174.94 1roe n SER 39 N 5.36 0.00 -0.06 1.98 7.64 -1.26 -4.99 113.62 122.29 1roe n SER 39 Ca -0.04 0.00 -0.04 0.00 1.01 0.00 0.00 58.87 59.80 1roe n SER 39 Cb 0.50 0.00 -0.13 0.00 -1.01 0.00 0.00 64.21 63.57 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 -2.47 -0.72 -0.66 0.00 1.85 -1.26 -4.73 116.66 108.67 1roe n ARG 41 Ca -0.20 0.07 -0.03 0.00 -1.00 0.00 0.00 57.85 56.68 1roe n ARG 41 Cb 0.88 -3.09 -0.03 0.00 -1.05 0.00 0.00 32.46 29.17 1roe n ARG 41 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1roe n ALA 42 N -4.60 1.88 -4.18 2.89 0.00 -1.26 -4.99 120.51 110.25 1roe n ALA 42 Ca -0.25 -0.30 -0.32 0.00 0.00 0.00 0.00 53.44 52.57 1roe n ALA 42 Cb 0.63 -0.19 -0.05 0.00 0.00 0.00 0.00 19.45 19.85 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 -0.29 0.00 0.00 0.00 -1.26 -4.79 105.19 98.85 1roe n GLY 43 Ca -0.12 0.14 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 -4.40 1.68 -4.44 4.61 0.00 -1.26 -4.67 120.51 112.03 1roe n ALA 44 Ca -0.15 -0.17 -0.26 0.00 0.00 0.00 0.00 53.44 52.86 1roe n ALA 44 Cb 0.60 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.99 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 -1.54 0.53 0.27 0.00 7.64 -1.26 -4.33 113.62 114.94 1roe n SER 46 Ca -0.06 -1.63 0.16 0.00 1.01 0.00 0.00 58.87 58.34 1roe n SER 46 Cb 0.59 -0.10 0.69 0.00 -1.01 0.00 0.00 64.21 64.38 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 3.37 0.20 -0.62 0.44 1.35 -1.92 -2.35 112.91 113.39 1roe h THR 47 Ca 0.00 -0.61 -0.20 0.00 -0.55 0.00 0.00 66.41 65.06 1roe h THR 47 Cb 1.03 1.50 -0.12 0.00 -1.73 0.00 0.00 68.15 68.84 1roe h THR 47 CO 0.00 0.07 0.20 0.00 -0.25 0.00 0.00 175.52 175.54 1roe n ALA 49 N -0.42 0.00 0.00 0.00 0.00 -0.88 -4.37 120.51 114.84 1roe n ALA 49 Ca 0.38 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.82 1roe n ALA 49 Cb 1.28 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.73 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 -1.38 0.00 0.00 0.00 -1.21 -4.73 105.19 102.87 1roe n GLY 50 Ca 0.00 -1.40 0.00 0.00 0.00 0.00 0.00 46.02 44.62 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 -0.43 0.00 -1.19 1.61 4.76 0.25 -4.69 118.16 118.47 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 -0.02 -0.35 -0.00 -1.24 -1.15 117.00 114.24 1roe n LEU 52 Ca 0.00 -0.01 -0.22 0.00 -0.00 0.00 0.00 56.01 55.79 1roe n LEU 52 Cb 0.00 0.01 -0.13 0.00 -0.00 0.00 0.00 43.42 43.30 1roe n LEU 52 CO 0.00 -0.00 -0.68 0.17 -0.00 0.00 0.00 177.39 176.87 1roe h LEU 53 N 0.00 0.33 0.00 1.47 8.10 -1.63 -1.42 115.31 122.16 1roe h LEU 53 Ca -0.00 -0.84 0.00 0.00 0.11 0.00 0.00 57.88 57.15 1roe h LEU 53 Cb 0.00 -0.11 0.00 0.00 -0.44 0.00 0.00 40.66 40.12 1roe h LEU 53 CO 0.00 1.75 0.00 -1.84 -4.11 0.00 0.00 178.44 174.24 1roe n GLU 54 N -3.76 0.00 0.00 0.17 0.28 -1.26 -4.27 120.64 111.80 1roe n GLU 54 Ca -0.31 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.69 1roe n GLU 54 Cb 0.95 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.82 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 -1.97 1.61 4.07 -1.25 -1.47 120.64 121.63 1roe n GLU 56 Ca 0.00 0.00 -0.13 0.00 -0.06 0.00 0.00 57.16 56.97 1roe n GLU 56 Cb 0.00 0.00 0.06 0.00 -0.06 0.00 0.00 31.44 31.44 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 -4.09 6.31 0.24 -1.25 -0.30 118.33 119.24 1roe n VAL 57 Ca 0.00 -1.05 -0.14 0.00 -2.04 0.00 0.00 64.34 61.11 1roe n VAL 57 Cb 0.00 -0.93 -0.12 0.00 -1.47 0.00 0.00 33.84 31.32 1roe n VAL 57 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 1roe s ASP 58 N -3.36 0.91 0.00 -1.34 2.15 0.81 -4.54 116.67 111.29 1roe s ASP 58 Ca 0.39 -0.50 0.00 0.00 0.43 0.00 0.00 52.55 52.87 1roe s ASP 58 Cb -0.03 0.02 0.00 0.00 -0.30 0.00 0.00 42.92 42.61 1roe s ASP 58 CO 0.25 -0.16 0.00 0.00 -0.17 0.00 0.00 175.17 175.09 1roe n GLN 59 N 1.62 1.98 -3.98 4.34 10.64 -1.26 -1.98 117.38 128.73 1roe n GLN 59 Ca -0.22 0.00 -0.32 0.00 -1.83 0.00 0.00 57.00 54.64 1roe n GLN 59 Cb 0.55 -0.76 -0.05 0.00 -0.86 0.00 0.00 30.24 29.12 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 -1.33 -2.23 -4.41 2.61 2.88 -1.26 -4.90 113.62 104.98 1roe n SER 60 Ca 0.00 -0.79 -0.29 0.00 -1.33 0.00 0.00 58.87 56.46 1roe n SER 60 Cb 0.26 -1.91 -0.13 0.00 -0.75 0.00 0.00 64.21 61.68 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 -2.97 3.44 0.66 -3.46 2.15 -1.26 -5.04 116.67 110.19 1roe s ASP 61 Ca 0.62 -0.70 0.00 0.00 0.43 0.00 0.00 52.55 52.90 1roe s ASP 61 Cb -0.35 -0.29 0.00 0.00 -0.30 0.00 0.00 42.92 41.97 1roe s ASP 61 CO 0.76 0.18 0.00 0.00 -0.17 0.00 0.00 175.17 175.94 1roe n GLN 62 N 0.91 0.00 0.00 4.34 1.13 -1.26 -4.59 117.38 117.91 1roe n GLN 62 Ca -0.17 0.00 0.00 0.00 -1.94 0.00 0.00 57.00 54.89 1roe n GLN 62 Cb 0.53 0.00 0.00 0.00 0.11 0.00 0.00 30.24 30.88 1roe n GLN 62 CO 0.00 0.00 0.00 0.45 -1.44 0.00 0.00 177.06 176.07 1roe n SER 63 N -3.34 1.03 0.00 1.08 2.88 -1.26 -4.74 113.62 109.27 1roe n SER 63 Ca 0.00 0.00 0.10 0.00 -1.33 0.00 0.00 58.87 57.64 1roe n SER 63 Cb 0.00 0.01 0.57 0.00 -0.75 0.00 0.00 64.21 64.04 1roe n SER 63 CO 0.00 0.00 0.00 2.22 -1.23 0.00 0.00 175.04 176.03 1roe n PHE 64 N -1.67 0.00 -3.86 0.66 -1.74 -1.26 -4.56 117.46 105.03 1roe n PHE 64 Ca 0.00 0.00 -0.36 0.00 -0.56 0.00 0.00 57.45 56.53 1roe n PHE 64 Cb 0.13 -0.16 -0.13 0.00 1.52 0.00 0.00 39.48 40.83 1roe n PHE 64 CO 0.00 0.00 0.00 -0.51 -0.56 0.00 0.00 176.76 175.69 1roe s LEU 65 N -2.32 3.29 0.00 5.98 1.02 -1.26 -4.84 118.68 120.55 1roe s LEU 65 Ca 0.25 -0.56 0.00 0.00 0.02 0.00 0.00 54.13 53.84 1roe s LEU 65 Cb 0.14 -1.78 0.00 0.00 0.02 0.00 0.00 46.19 44.57 1roe s LEU 65 CO 0.28 -0.09 0.00 0.47 0.02 0.00 0.00 176.35 177.03 1roe n ASP 66 N 4.80 0.43 0.25 2.29 9.92 -1.26 -4.77 116.55 128.21 1roe n ASP 66 Ca -0.17 0.00 0.12 0.00 -0.53 0.00 0.00 54.79 54.21 1roe n ASP 66 Cb 0.49 0.00 0.61 0.00 -0.64 0.00 0.00 41.12 41.58 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 0.56 -2.24 1.82 -1.95 -2.67 116.42 111.94 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 0.16 -0.27 -0.78 -1.61 0.00 0.00 179.24 176.74 1roe h ASP 68 N 0.00 -0.64 -0.92 2.28 3.58 -1.94 2.28 116.42 121.06 1roe h ASP 68 Ca -0.00 0.02 0.07 0.00 0.42 0.00 0.00 57.03 57.54 1roe h ASP 68 Cb 0.53 0.17 -0.06 0.00 1.72 0.00 0.00 39.33 41.68 1roe h ASP 68 CO 0.02 -0.28 0.60 0.06 -2.88 0.00 0.00 179.24 176.76 1roe h GLN 69 N -1.11 1.00 0.00 0.28 -0.00 -1.83 0.24 115.11 113.69 1roe h GLN 69 Ca -0.08 -0.06 0.00 0.00 -0.00 0.00 0.00 58.65 58.51 1roe h GLN 69 Cb 0.58 -0.22 0.00 0.00 -0.00 0.00 0.00 27.48 27.83 1roe h GLN 69 CO 0.13 0.66 -0.44 -0.89 -0.00 0.00 0.00 178.83 178.28 1roe n ILE 70 N -4.50 0.24 0.22 1.86 5.41 -1.01 -2.53 119.36 119.05 1roe n ILE 70 Ca 0.14 -0.17 0.01 0.00 1.00 0.00 0.00 62.75 63.74 1roe n ILE 70 Cb 0.22 -0.12 0.06 0.00 -0.71 0.00 0.00 39.64 39.09 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 4.57 0.74 -1.85 114.58 118.42 1roe h GLU 71 Ca 0.00 0.00 -0.07 0.00 -1.18 0.00 0.00 59.36 58.11 1roe h GLU 71 Cb 0.65 0.00 -0.07 0.00 -0.16 0.00 0.00 28.75 29.17 1roe h GLU 71 CO 0.00 0.00 -0.16 1.63 -1.18 0.00 0.00 179.01 179.30 1roe n LYS 72 N -2.06 0.00 0.00 1.92 4.01 -0.53 -2.64 118.16 118.86 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 0.78 0.33 0.00 0.00 -0.51 0.00 0.00 35.03 35.63 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 2.67 3.89 0.72 0.00 -0.70 -3.51 105.19 108.26 1roe n GLY 73 Ca -0.15 0.23 -0.21 0.00 0.00 0.00 0.00 46.02 45.89 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 2.62 0.00 1.61 0.08 -1.26 -3.40 117.98 117.64 1roe s PHE 74 Ca 0.00 -0.51 0.00 0.00 0.12 0.00 0.00 56.93 56.54 1roe s PHE 74 Cb 0.00 -2.18 0.00 0.00 -0.57 0.00 0.00 43.02 40.27 1roe s PHE 74 CO 0.00 -0.20 0.00 1.55 -0.10 0.00 0.00 175.22 176.47 1roe n VAL 75 N -1.61 0.00 -2.14 -0.44 3.14 -1.26 -4.43 118.33 111.60 1roe n VAL 75 Ca 0.04 0.00 -0.40 0.00 -2.96 0.00 0.00 64.34 61.02 1roe n VAL 75 Cb 0.62 -0.63 -0.02 0.00 -1.06 0.00 0.00 33.84 32.75 1roe n VAL 75 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1roe n LEU 76 N -0.72 4.85 -0.01 6.55 -0.00 -1.26 -4.47 117.00 121.93 1roe n LEU 76 Ca 0.00 -3.69 -0.15 0.00 -0.00 0.00 0.00 56.01 52.16 1roe n LEU 76 Cb 0.00 -1.66 -0.04 0.00 -0.00 0.00 0.00 43.42 41.72 1roe n LEU 76 CO 0.00 -0.14 0.30 0.74 -0.00 0.00 0.00 177.39 178.30 1roe h THR 77 N 5.25 1.30 0.00 1.47 2.02 -1.83 2.17 112.91 123.29 1roe h THR 77 Ca 0.42 -2.00 0.00 0.00 0.77 0.00 0.00 66.41 65.60 1roe h THR 77 Cb 0.81 1.99 0.00 0.00 -1.74 0.00 0.00 68.15 69.22 1roe h THR 77 CO 1.55 0.63 0.00 0.00 0.37 0.00 0.00 175.52 178.07 1roe n VAL 79 N -2.33 0.00 -2.84 0.00 0.31 -0.79 -4.97 118.33 107.72 1roe n VAL 79 Ca -0.00 -0.45 -0.41 0.00 -0.01 0.00 0.00 64.34 63.47 1roe n VAL 79 Cb 0.10 1.03 -0.04 0.00 -0.91 0.00 0.00 33.84 34.02 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 -0.98 3.26 -0.14 3.52 0.00 0.73 -4.85 121.76 123.29 1roe s ALA 80 Ca 0.02 0.35 -0.04 0.00 0.00 0.00 0.00 51.96 52.30 1roe s ALA 80 Cb 0.03 -3.21 -0.03 0.00 0.00 0.00 0.00 23.12 19.91 1roe s ALA 80 CO 0.11 -0.25 -0.01 -0.47 0.00 0.00 0.00 175.76 175.14 1roe s TYR 81 N 1.10 3.11 -0.39 0.00 5.04 -0.84 -3.66 117.35 121.71 1roe s TYR 81 Ca 0.46 -0.09 -0.28 0.00 -2.44 0.00 0.00 57.07 54.72 1roe s TYR 81 Cb -0.19 -1.94 -0.02 0.00 0.35 0.00 0.00 41.96 40.16 1roe s TYR 81 CO 0.23 0.14 1.77 -1.25 -1.34 0.00 0.00 175.55 175.10 1roe s PRO 82 N 0.04 3.22 -0.12 4.97 0.04 -1.23 0.28 135.00 142.20 1roe s PRO 82 Ca 0.02 1.22 0.15 0.00 0.04 0.00 0.00 61.00 62.43 1roe s PRO 82 Cb -0.13 -4.22 0.32 0.00 0.04 0.00 0.00 34.50 30.52 1roe s PRO 82 CO 0.02 -2.00 1.22 2.89 0.04 0.00 0.00 177.00 179.17 1roe n ARG 83 N 8.53 2.10 -3.75 4.56 -4.01 0.59 -4.45 116.66 120.23 1roe n ARG 83 Ca 0.22 -2.48 -0.03 0.00 -1.04 0.00 0.00 57.85 54.52 1roe n ARG 83 Cb 0.48 -1.52 -0.01 0.00 -3.04 0.00 0.00 32.46 28.37 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 -2.22 -0.14 0.36 2.89 0.01 -1.20 -4.98 113.70 108.41 1roe s SER 84 Ca 0.30 -0.40 -0.28 0.00 1.31 0.00 0.00 55.95 56.88 1roe s SER 84 Cb 0.25 0.44 -0.11 0.00 0.21 0.00 0.00 66.02 66.82 1roe s SER 84 CO 0.05 -0.83 1.45 -0.62 0.41 0.00 0.00 173.24 173.71 1roe s ASP 85 N -3.00 6.45 0.34 2.44 2.15 -1.05 -3.99 116.67 120.01 1roe s ASP 85 Ca 0.14 2.96 0.09 0.00 0.43 0.00 0.00 52.55 56.16 1roe s ASP 85 Cb -0.01 -2.66 -0.07 0.00 -0.30 0.00 0.00 42.92 39.89 1roe s ASP 85 CO 0.02 -0.80 -0.07 0.00 -0.17 0.00 0.00 175.17 174.15 1roe n LYS 87 N -0.78 0.63 0.00 0.00 3.00 -1.25 -0.90 118.16 118.85 1roe n LYS 87 Ca -0.05 -2.05 0.00 0.00 -0.00 0.00 0.00 58.31 56.21 1roe n LYS 87 Cb 0.64 -1.47 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 2.31 0.00 -3.57 3.15 2.08 0.49 -3.95 119.36 119.87 1roe n ILE 88 Ca 0.15 0.00 -0.06 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 -0.23 0.00 1.39 0.20 -0.30 0.93 118.68 120.66 1roe s LEU 89 Ca 0.00 -0.04 0.00 0.00 0.69 0.00 0.00 54.13 54.78 1roe s LEU 89 Cb 0.00 1.71 0.00 0.00 -0.43 0.00 0.00 46.19 47.47 1roe s LEU 89 CO 0.00 -0.45 0.07 1.07 -0.29 0.00 0.00 176.35 176.75 1roe n THR 90 N -0.21 0.00 0.19 3.68 5.66 -0.77 0.87 114.28 123.70 1roe n THR 90 Ca -0.05 -0.31 -0.03 0.00 -3.05 0.00 0.00 64.05 60.61 1roe n THR 90 Cb 0.60 1.08 0.12 0.00 -1.55 0.00 0.00 70.33 70.58 1roe n THR 90 CO 0.00 0.00 0.00 0.59 -3.05 0.00 0.00 175.07 172.61 1roe n ASN 91 N -0.50 3.07 -3.69 1.09 5.03 0.06 -4.42 115.26 115.90 1roe n ASN 91 Ca 0.00 -2.49 -0.12 0.00 0.87 0.00 0.00 54.58 52.84 1roe n ASN 91 Cb 0.02 -0.60 -0.06 0.00 -1.02 0.00 0.00 39.78 38.12 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 -1.52 0.92 0.00 3.52 -0.44 -1.26 -4.81 119.66 116.06 1roe s GLN 92 Ca 0.22 -0.51 0.00 0.00 -2.50 0.00 0.00 55.36 52.57 1roe s GLN 92 Cb 0.18 0.40 0.00 0.00 -1.64 0.00 0.00 33.01 31.95 1roe s GLN 92 CO 0.05 -0.32 0.02 -0.85 0.50 0.00 0.00 175.29 174.70 1roe n GLU 93 N 0.34 0.00 0.00 1.67 0.28 -1.23 -3.28 120.64 118.42 1roe n GLU 93 Ca -0.18 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.82 1roe n GLU 93 Cb 0.61 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.48 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 -0.52 3.44 1.02 -1.26 -2.91 120.64 120.41 1roe n GLU 94 Ca 0.00 0.10 0.43 0.00 -0.02 0.00 0.00 57.16 57.67 1roe n GLU 94 Cb 0.05 -1.54 0.75 0.00 -0.02 0.00 0.00 31.44 30.68 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 0.04 -1.12 3.49 4.22 -1.72 0.57 114.58 120.06 1roe h GLU 95 Ca 0.00 -0.00 -0.68 0.00 0.08 0.00 0.00 59.36 58.76 1roe h GLU 95 Cb 0.08 -0.01 -0.30 0.00 0.50 0.00 0.00 28.75 29.02 1roe h GLU 95 CO 0.00 0.03 0.71 1.28 -2.18 0.00 0.00 179.01 178.85 1roe n LEU 96 N -4.23 7.38 -0.34 1.64 4.32 -1.05 -4.68 117.00 120.03 1roe n LEU 96 Ca 0.37 -4.42 0.04 0.00 -0.02 0.00 0.00 56.01 51.98 1roe n LEU 96 Cb 1.61 -0.92 0.04 0.00 -1.62 0.00 0.00 43.42 42.53 1roe n LEU 96 CO 0.36 1.58 0.39 -1.22 -1.22 0.00 0.00 177.39 177.28