#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 0.46 0.00 2.01 -1.26 -3.86 115.64 113.07 1roe s THR 2 Ca 0.00 -0.65 0.05 0.00 0.31 0.00 0.00 61.69 61.40 1roe s THR 2 Cb 0.00 -0.95 0.02 0.00 0.01 0.00 0.00 72.50 71.57 1roe s THR 2 CO 0.00 -0.36 0.63 -0.31 -0.69 0.00 0.00 174.62 173.89 1roe s TYR 3 N -2.60 2.87 0.02 4.92 2.02 -0.01 -4.82 117.35 119.75 1roe s TYR 3 Ca -0.05 -0.23 -0.02 0.00 -0.37 0.00 0.00 57.07 56.41 1roe s TYR 3 Cb -0.01 -2.47 -0.02 0.00 -0.40 0.00 0.00 41.96 39.06 1roe s TYR 3 CO -0.04 -0.54 0.01 0.21 -1.57 0.00 0.00 175.55 173.63 1roe s LYS 4 N -4.48 0.39 0.19 -0.62 2.36 -1.22 -2.67 119.74 113.69 1roe s LYS 4 Ca 0.55 -0.64 -0.10 0.00 -2.55 0.00 0.00 55.97 53.22 1roe s LYS 4 Cb -0.10 0.15 -0.01 0.00 -1.05 0.00 0.00 37.83 36.82 1roe s LYS 4 CO 0.35 -0.08 0.34 0.14 1.55 0.00 0.00 175.35 177.66 1roe s VAL 5 N -1.78 0.04 -0.08 4.02 -7.23 0.14 -0.83 120.40 114.69 1roe s VAL 5 Ca -0.13 -1.40 -0.02 0.00 -1.81 0.00 0.00 61.98 58.62 1roe s VAL 5 Cb -0.07 -1.98 0.03 0.00 0.56 0.00 0.00 36.38 34.92 1roe s VAL 5 CO -0.02 -0.17 0.04 -0.89 -0.31 0.00 0.00 175.10 173.76 1roe s THR 6 N -3.99 0.10 0.00 5.32 2.01 -0.15 -2.43 115.64 116.51 1roe s THR 6 Ca 0.20 0.19 0.00 0.00 0.31 0.00 0.00 61.69 62.39 1roe s THR 6 Cb 0.02 -0.39 0.00 0.00 0.01 0.00 0.00 72.50 72.14 1roe s THR 6 CO 0.03 0.13 0.00 0.00 -0.69 0.00 0.00 174.62 174.09 1roe n LEU 7 N 5.23 0.00 0.00 4.42 -0.00 -0.12 0.15 117.00 126.68 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 0.08 0.00 0.00 1.33 -0.00 0.00 0.00 177.39 178.80 1roe n VAL 8 N 0.00 0.00 0.06 1.47 0.24 0.13 -0.16 118.33 120.07 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 -0.09 7.34 1.74 -1.23 -1.48 116.66 122.93 1roe n ARG 9 Ca 0.00 0.00 -0.14 0.00 -0.77 0.00 0.00 57.85 56.94 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 -2.87 0.52 -0.09 5.56 -0.04 -1.26 -0.10 135.00 136.71 1roe n PRO 10 Ca 0.00 0.45 0.00 0.00 -0.04 0.00 0.00 63.50 63.91 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 -3.47 -0.04 0.00 0.00 175.50 171.99 1roe n ASP 11 N -4.48 0.00 0.00 3.54 -0.08 -1.26 -4.94 116.55 109.33 1roe n ASP 11 Ca -0.23 -0.35 0.00 0.00 -1.51 0.00 0.00 54.79 52.70 1roe n ASP 11 Cb 0.53 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.99 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 0.00 3.72 0.27 0.00 -1.26 -5.12 105.19 102.79 1roe n GLY 12 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 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 -0.40 3.59 -0.18 1.61 0.01 -1.26 -4.93 113.70 112.14 1roe s SER 13 Ca 0.00 1.67 -0.16 0.00 1.31 0.00 0.00 55.95 58.77 1roe s SER 13 Cb 0.00 -2.33 0.05 0.00 0.21 0.00 0.00 66.02 63.95 1roe s SER 13 CO 0.00 -2.59 0.46 -1.83 0.41 0.00 0.00 173.24 169.69 1roe s GLU 14 N -4.87 0.54 0.00 12.44 4.04 -1.26 -3.58 118.70 126.02 1roe s GLU 14 Ca 0.63 0.66 0.00 0.00 0.04 0.00 0.00 54.97 56.31 1roe s GLU 14 Cb -0.19 0.24 0.00 0.00 0.02 0.00 0.00 34.13 34.21 1roe s GLU 14 CO 0.57 -0.07 0.00 0.25 -1.84 0.00 0.00 175.26 174.17 1roe n THR 15 N 2.94 0.00 -3.55 1.83 -2.24 0.77 -4.88 114.28 109.14 1roe n THR 15 Ca -0.14 0.00 -0.16 0.00 -2.27 0.00 0.00 64.05 61.48 1roe n THR 15 Cb 0.57 0.00 -0.06 0.00 -2.10 0.00 0.00 70.33 68.73 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 -1.41 0.00 0.26 4.28 -1.32 -1.25 -0.94 115.64 115.26 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 0.17 2.30 -2.21 0.00 0.00 174.62 174.88 1roe n ILE 17 N 1.38 0.00 -3.84 5.08 -5.35 -1.02 -4.77 119.36 110.85 1roe n ILE 17 Ca -0.17 -1.75 -0.10 0.00 -0.27 0.00 0.00 62.75 60.46 1roe n ILE 17 Cb 0.57 0.79 -0.08 0.00 -1.74 0.00 0.00 39.64 39.18 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 -2.74 0.06 -0.09 7.28 -4.77 -1.25 0.26 116.67 115.43 1roe s ASP 18 Ca 0.24 -0.51 -0.08 0.00 -3.30 0.00 0.00 52.55 48.90 1roe s ASP 18 Cb 0.01 0.33 0.02 0.00 -1.09 0.00 0.00 42.92 42.19 1roe s ASP 18 CO 0.17 -0.67 0.23 -0.69 0.70 0.00 0.00 175.17 174.92 1roe s VAL 19 N -3.32 0.00 -1.27 2.11 1.01 -1.09 -4.82 120.40 113.02 1roe s VAL 19 Ca 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 61.98 61.98 1roe s VAL 19 Cb 0.02 -0.33 0.00 0.00 0.00 0.00 0.00 36.38 36.07 1roe s VAL 19 CO -0.08 -0.01 0.24 -0.81 0.00 0.00 0.00 175.10 174.45 1roe n PRO 20 N 2.93 0.39 -1.25 2.72 -0.04 -1.26 -0.83 135.00 137.65 1roe n PRO 20 Ca -0.13 0.00 -0.11 0.00 -0.04 0.00 0.00 63.50 63.22 1roe n PRO 20 Cb 0.58 -1.14 -0.05 0.00 -0.04 0.00 0.00 33.50 32.86 1roe n PRO 20 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 1roe n GLU 21 N 0.09 -1.41 -2.70 0.54 2.13 -1.25 -4.70 120.64 113.34 1roe n GLU 21 Ca 0.00 0.69 -0.08 0.00 0.66 0.00 0.00 57.16 58.43 1roe n GLU 21 Cb 0.07 -4.84 0.10 0.00 0.27 0.00 0.00 31.44 27.04 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 -0.30 -1.38 0.00 4.31 2.03 -1.26 -4.91 116.55 115.04 1roe n ASP 22 Ca -0.11 -2.60 0.00 0.00 0.52 0.00 0.00 54.79 52.60 1roe n ASP 22 Cb 0.41 0.83 0.00 0.00 -0.72 0.00 0.00 41.12 41.63 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 -0.43 0.00 -3.86 -0.67 0.28 -1.26 -5.12 120.64 109.58 1roe n GLU 23 Ca 0.00 0.00 -0.09 0.00 -0.16 0.00 0.00 57.16 56.91 1roe n GLU 23 Cb 0.83 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.70 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 2.30 0.14 -0.15 -1.84 1.51 -1.26 -4.53 117.35 113.52 1roe s TYR 24 Ca 0.00 -0.71 0.00 0.00 -1.01 0.00 0.00 57.07 55.35 1roe s TYR 24 Cb 0.00 0.68 0.00 0.00 -0.11 0.00 0.00 41.96 42.53 1roe s TYR 24 CO 0.00 -1.41 0.88 0.44 -1.11 0.00 0.00 175.55 174.34 1roe n ILE 25 N -0.51 0.80 0.55 2.71 -5.35 -1.24 -3.46 119.36 112.87 1roe n ILE 25 Ca -0.06 0.00 0.12 0.00 -0.27 0.00 0.00 62.75 62.54 1roe n ILE 25 Cb 0.60 -0.90 0.26 0.00 -1.74 0.00 0.00 39.64 37.86 1roe n ILE 25 CO 0.00 0.00 0.00 0.25 -1.76 0.00 0.00 176.55 175.04 1roe h LEU 26 N 0.90 0.00 -1.18 7.28 5.85 -1.91 1.31 115.31 127.56 1roe h LEU 26 Ca 0.00 -0.10 -0.08 0.00 0.84 0.00 0.00 57.88 58.54 1roe h LEU 26 Cb 0.88 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.89 1roe h LEU 26 CO 0.00 0.05 -0.37 -0.78 -0.34 0.00 0.00 178.44 177.00 1roe h ASP 27 N 0.00 0.00 0.80 1.25 1.82 -1.90 -0.08 116.42 118.30 1roe h ASP 27 Ca 0.00 0.00 -0.18 0.00 -0.39 0.00 0.00 57.03 56.46 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 0.37 -1.31 -0.37 -1.61 0.00 0.00 179.24 176.32 1roe h VAL 28 N 0.00 0.66 -0.45 2.25 -1.51 -1.46 -2.78 116.25 112.96 1roe h VAL 28 Ca -0.00 -2.20 0.13 0.00 -1.23 0.00 0.00 66.70 63.40 1roe h VAL 28 Cb 0.75 2.19 -0.02 0.00 -2.13 0.00 0.00 31.29 32.08 1roe h VAL 28 CO 0.05 0.38 0.75 0.00 -1.23 0.00 0.00 177.57 177.51 1roe h ALA 29 N 1.35 2.20 0.00 5.19 0.00 0.36 2.88 119.26 131.24 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 1.63 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.45 1roe h ALA 29 CO 0.06 -0.98 -0.06 0.39 0.00 0.00 0.00 179.25 178.66 1roe n GLU 30 N -3.21 0.03 -0.21 0.00 1.02 -1.09 0.23 120.64 117.41 1roe n GLU 30 Ca 0.09 0.01 0.20 0.00 -0.02 0.00 0.00 57.16 57.44 1roe n GLU 30 Cb 0.91 -0.43 0.55 0.00 -0.02 0.00 0.00 31.44 32.45 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 -0.06 0.32 0.14 3.49 4.11 -1.32 1.14 114.58 122.40 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 0.06 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.23 1roe h GLU 31 CO 0.00 0.21 -1.75 0.37 0.07 0.00 0.00 179.01 177.91 1roe h GLN 32 N 0.33 0.29 -0.11 1.06 5.75 0.45 -3.49 115.11 119.39 1roe h GLN 32 Ca 0.44 -0.50 0.00 0.00 -0.15 0.00 0.00 58.65 58.44 1roe h GLN 32 Cb 1.19 0.19 0.00 0.00 1.07 0.00 0.00 27.48 29.92 1roe h GLN 32 CO -0.14 1.17 0.00 0.41 -2.65 0.00 0.00 178.83 177.63 1roe n GLY 33 N 1.82 0.66 0.00 2.39 0.00 0.39 -4.89 105.19 105.56 1roe n GLY 33 Ca -0.24 -0.73 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 -0.06 0.00 -1.01 0.99 4.77 0.61 -4.53 117.00 117.78 1roe n LEU 34 Ca 0.00 0.00 -0.07 0.00 -0.03 0.00 0.00 56.01 55.91 1roe n LEU 34 Cb 0.43 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.48 1roe n LEU 34 CO 0.00 0.00 -0.07 -0.67 -1.33 0.00 0.00 177.39 175.32 1roe n ASP 35 N 0.00 -2.43 -0.09 -1.43 2.03 -1.26 -4.70 116.55 108.67 1roe n ASP 35 Ca 0.00 0.18 -0.22 0.00 0.52 0.00 0.00 54.79 55.27 1roe n ASP 35 Cb 0.00 -2.27 -0.12 0.00 -0.72 0.00 0.00 41.12 38.01 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 -1.28 1.97 -4.76 -2.67 4.77 -1.26 -4.89 117.00 108.87 1roe n LEU 36 Ca -0.07 0.39 -0.40 0.00 -0.03 0.00 0.00 56.01 55.90 1roe n LEU 36 Cb 0.28 -0.98 -0.06 0.00 -2.33 0.00 0.00 43.42 40.34 1roe n LEU 36 CO 0.11 0.37 0.50 -2.16 -1.33 0.00 0.00 177.39 174.88 1roe s PRO 37 N -2.40 4.57 -0.34 3.23 0.04 -1.26 -5.03 135.00 133.81 1roe s PRO 37 Ca -0.29 1.17 -0.20 0.00 0.04 0.00 0.00 61.00 61.72 1roe s PRO 37 Cb 0.06 -3.31 -0.00 0.00 0.04 0.00 0.00 34.50 31.30 1roe s PRO 37 CO 0.61 0.44 0.63 -0.06 0.04 0.00 0.00 177.00 178.66 1roe s PHE 38 N -0.68 3.17 0.00 0.56 0.40 -1.26 -4.98 117.98 115.20 1roe s PHE 38 Ca 0.38 0.42 0.00 0.00 -0.60 0.00 0.00 56.93 57.13 1roe s PHE 38 Cb -0.22 -3.08 0.00 0.00 0.51 0.00 0.00 43.02 40.23 1roe s PHE 38 CO 0.26 -0.57 0.00 0.43 0.70 0.00 0.00 175.22 176.04 1roe n SER 39 N 5.97 0.00 -0.11 1.36 7.64 -1.26 -5.02 113.62 122.21 1roe n SER 39 Ca -0.01 0.00 -0.19 0.00 1.01 0.00 0.00 58.87 59.67 1roe n SER 39 Cb 0.49 0.00 -0.09 0.00 -1.01 0.00 0.00 64.21 63.60 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 -3.57 -0.36 0.00 0.00 3.00 -1.26 -4.72 116.66 109.75 1roe n ARG 41 Ca -0.41 0.09 0.06 0.00 -0.00 0.00 0.00 57.85 57.59 1roe n ARG 41 Cb 0.85 -3.96 -0.05 0.00 0.00 0.00 0.00 32.46 29.30 1roe n ARG 41 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1roe n ALA 42 N 1.00 3.41 -1.31 5.13 0.00 -1.26 -5.00 120.51 122.49 1roe n ALA 42 Ca 0.00 -0.36 0.00 0.00 0.00 0.00 0.00 53.44 53.08 1roe n ALA 42 Cb 0.09 -0.42 0.00 0.00 0.00 0.00 0.00 19.45 19.12 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 1.22 0.67 0.00 0.00 0.00 -1.26 -4.99 105.19 100.82 1roe n GLY 43 Ca 0.03 -0.33 0.00 0.00 0.00 0.00 0.00 46.02 45.71 1roe n GLY 43 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1roe n ALA 44 N -0.95 0.81 -2.39 4.61 0.00 -1.26 -4.99 120.51 116.34 1roe n ALA 44 Ca 0.00 -0.38 -0.21 0.00 0.00 0.00 0.00 53.44 52.85 1roe n ALA 44 Cb 0.30 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 19.66 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 -0.99 1.07 0.16 0.00 7.64 -1.24 -4.22 113.62 116.04 1roe n SER 46 Ca -0.01 -2.39 0.12 0.00 1.01 0.00 0.00 58.87 57.60 1roe n SER 46 Cb 0.65 -0.34 0.16 0.00 -1.01 0.00 0.00 64.21 63.67 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 5.65 0.00 -0.01 0.44 1.35 -1.90 -3.22 112.91 115.22 1roe h THR 47 Ca -0.15 -0.89 0.00 0.00 -0.55 0.00 0.00 66.41 64.82 1roe h THR 47 Cb 1.65 1.73 0.00 0.00 -1.73 0.00 0.00 68.15 69.80 1roe h THR 47 CO 0.07 0.00 -0.31 0.00 -0.25 0.00 0.00 175.52 175.03 1roe n ALA 49 N -0.16 0.00 0.00 0.00 0.00 -1.22 -4.32 120.51 114.81 1roe n ALA 49 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.56 1roe n ALA 49 Cb 0.42 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.87 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 3.08 0.00 0.00 0.00 -1.20 -4.53 105.19 107.53 1roe n GLY 50 Ca 0.00 -1.60 0.00 0.00 0.00 0.00 0.00 46.02 44.42 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 0.41 0.00 -0.76 1.61 4.76 0.24 -4.72 118.16 119.70 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 -0.08 -0.35 -0.00 -1.23 -1.35 117.00 113.99 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 -0.12 0.00 -0.00 0.00 0.00 43.42 43.30 1roe n LEU 52 CO 0.00 0.00 -1.06 0.00 -0.00 0.00 0.00 177.39 176.33 1roe n LEU 53 N 0.00 2.61 0.00 1.47 -0.00 -0.86 -3.74 117.00 116.48 1roe n LEU 53 Ca 0.00 0.11 0.00 0.00 -0.00 0.00 0.00 56.01 56.12 1roe n LEU 53 Cb 0.00 -0.99 0.00 0.00 -0.00 0.00 0.00 43.42 42.43 1roe n LEU 53 CO 0.00 0.79 0.00 -1.84 -0.00 0.00 0.00 177.39 176.34 1roe n GLU 54 N -3.59 0.00 0.00 1.47 0.28 -1.22 -3.69 120.64 113.89 1roe n GLU 54 Ca -0.40 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.60 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 0.00 -1.84 0.00 -1.24 -4.74 105.19 97.37 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 -1.73 1.61 4.07 -1.25 -1.36 120.64 121.98 1roe n GLU 56 Ca 0.00 0.00 -0.07 0.00 -0.06 0.00 0.00 57.16 57.03 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 -0.28 0.00 -4.09 6.31 0.24 -1.25 -0.25 118.33 119.00 1roe n VAL 57 Ca 0.00 -0.72 -0.10 0.00 -2.04 0.00 0.00 64.34 61.48 1roe n VAL 57 Cb 0.00 -0.83 -0.09 0.00 -1.47 0.00 0.00 33.84 31.45 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 -2.36 0.21 -0.13 -1.34 2.15 0.79 -4.52 116.67 111.47 1roe s ASP 58 Ca 0.23 -1.11 0.18 0.00 0.43 0.00 0.00 52.55 52.28 1roe s ASP 58 Cb -0.02 0.35 -0.25 0.00 -0.30 0.00 0.00 42.92 42.69 1roe s ASP 58 CO 0.15 -0.79 0.27 0.00 -0.17 0.00 0.00 175.17 174.63 1roe n GLN 59 N -0.15 0.67 -1.01 4.34 6.02 -1.26 -1.82 117.38 124.17 1roe n GLN 59 Ca -0.05 -0.00 -0.00 0.00 -0.01 0.00 0.00 57.00 56.93 1roe n GLN 59 Cb 0.64 -1.57 -0.00 0.00 1.02 0.00 0.00 30.24 30.32 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 -2.69 -5.26 0.00 1.08 2.88 -1.26 -4.82 113.62 103.55 1roe n SER 60 Ca -0.24 0.01 0.00 0.00 -1.33 0.00 0.00 58.87 57.31 1roe n SER 60 Cb 1.00 -2.80 0.00 0.00 -0.75 0.00 0.00 64.21 61.67 1roe n SER 60 CO 0.00 0.00 0.00 -0.90 -1.23 0.00 0.00 175.04 172.91 1roe n ASP 61 N -0.75 0.00 -1.65 -3.46 5.68 -1.26 -5.19 116.55 109.92 1roe n ASP 61 Ca -0.00 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.29 1roe n ASP 61 Cb 0.38 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.37 1roe n ASP 61 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1roe n GLN 62 N 0.00 0.09 0.02 0.11 -0.00 -1.26 -5.06 117.38 111.28 1roe n GLN 62 Ca 0.00 -0.26 0.00 0.00 -0.00 0.00 0.00 57.00 56.74 1roe n GLN 62 Cb 0.00 0.39 0.00 0.00 -0.00 0.00 0.00 30.24 30.63 1roe n GLN 62 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.06 175.93 1roe n SER 63 N -0.53 0.31 0.00 2.61 3.41 -1.26 -4.90 113.62 113.27 1roe n SER 63 Ca 0.00 0.06 0.00 0.00 -0.26 0.00 0.00 58.87 58.68 1roe n SER 63 Cb 0.14 -0.08 0.00 0.00 -0.26 0.00 0.00 64.21 64.01 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 -3.12 0.00 -3.21 7.33 7.35 -1.26 -5.00 117.46 119.55 1roe n PHE 64 Ca 0.00 0.00 -0.40 0.00 -0.76 0.00 0.00 57.45 56.29 1roe n PHE 64 Cb 0.29 0.00 -0.07 0.00 0.35 0.00 0.00 39.48 40.05 1roe n PHE 64 CO 0.00 0.00 0.00 -0.51 -0.76 0.00 0.00 176.76 175.49 1roe s LEU 65 N -1.10 4.11 0.00 -2.13 1.02 -1.26 -4.86 118.68 114.46 1roe s LEU 65 Ca 0.00 0.66 0.00 0.00 0.02 0.00 0.00 54.13 54.81 1roe s LEU 65 Cb 0.00 -2.74 0.00 0.00 0.02 0.00 0.00 46.19 43.47 1roe s LEU 65 CO 0.00 -0.25 0.00 0.47 0.02 0.00 0.00 176.35 176.59 1roe n ASP 66 N 5.18 0.12 0.26 2.29 8.00 -1.26 -4.76 116.55 126.37 1roe n ASP 66 Ca -0.03 0.00 0.15 0.00 0.71 0.00 0.00 54.79 55.61 1roe n ASP 66 Cb 0.50 0.00 0.56 0.00 -0.02 0.00 0.00 41.12 42.15 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 0.21 -2.24 3.58 -1.94 -2.89 116.42 113.14 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 0.06 -0.10 -0.78 -2.88 0.00 0.00 179.24 175.54 1roe h ASP 68 N 0.00 -0.24 -0.07 2.28 1.82 -1.93 2.14 116.42 120.43 1roe h ASP 68 Ca -0.00 -0.29 -0.00 0.00 -0.39 0.00 0.00 57.03 56.35 1roe h ASP 68 Cb 0.64 0.06 -0.00 0.00 0.68 0.00 0.00 39.33 40.71 1roe h ASP 68 CO 0.01 0.27 0.04 0.06 -1.61 0.00 0.00 179.24 178.00 1roe h GLN 69 N -0.86 0.09 0.00 0.28 -0.00 -1.89 -1.53 115.11 111.21 1roe h GLN 69 Ca -0.03 -0.01 -0.06 0.00 -0.00 0.00 0.00 58.65 58.55 1roe h GLN 69 Cb 0.51 -0.02 -0.01 0.00 -0.00 0.00 0.00 27.48 27.97 1roe h GLN 69 CO 0.05 0.13 -0.29 0.82 -0.00 0.00 0.00 178.83 179.54 1roe h ILE 70 N 0.03 0.57 -1.50 1.86 2.04 -1.56 -2.77 117.51 116.18 1roe h ILE 70 Ca 0.02 -1.50 0.43 0.00 1.00 0.00 0.00 64.86 64.82 1roe h ILE 70 Cb 0.07 2.04 -0.06 0.00 -0.74 0.00 0.00 36.82 38.13 1roe h ILE 70 CO -0.00 0.28 1.11 1.05 0.00 0.00 0.00 178.15 180.59 1roe h GLU 71 N 0.00 0.00 -3.66 2.37 4.11 0.46 -2.47 114.58 115.40 1roe h GLU 71 Ca -0.00 0.00 -0.59 0.00 0.07 0.00 0.00 59.36 58.83 1roe h GLU 71 Cb 1.02 0.00 -0.40 0.00 0.50 0.00 0.00 28.75 29.87 1roe h GLU 71 CO 0.04 0.00 -0.75 0.15 0.07 0.00 0.00 179.01 178.52 1roe s LYS 72 N -4.87 0.85 0.51 1.06 -0.14 -1.04 -2.03 119.74 114.08 1roe s LYS 72 Ca -0.05 -1.24 0.00 0.00 -1.36 0.00 0.00 55.97 53.32 1roe s LYS 72 Cb 0.24 -2.16 0.00 0.00 -1.68 0.00 0.00 37.83 34.23 1roe s LYS 72 CO 0.82 -0.99 0.00 0.41 -0.76 0.00 0.00 175.35 174.82 1roe n GLY 73 N 4.68 -4.39 3.57 -3.33 0.00 -0.93 0.28 105.19 105.08 1roe n GLY 73 Ca -0.00 -0.77 -0.27 0.00 0.00 0.00 0.00 46.02 44.98 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 -3.92 2.63 0.00 1.61 0.08 -1.19 -3.55 117.98 113.64 1roe s PHE 74 Ca 0.00 -0.23 -0.05 0.00 0.12 0.00 0.00 56.93 56.78 1roe s PHE 74 Cb 0.00 -1.28 -0.03 0.00 -0.57 0.00 0.00 43.02 41.15 1roe s PHE 74 CO 0.00 0.52 0.71 0.28 -0.10 0.00 0.00 175.22 176.63 1roe h VAL 75 N 2.71 0.00 -3.44 -0.44 2.07 -1.89 -3.41 116.25 111.86 1roe h VAL 75 Ca -0.46 -0.07 -0.62 0.00 0.82 0.00 0.00 66.70 66.37 1roe h VAL 75 Cb 1.21 0.00 -0.40 0.00 -1.52 0.00 0.00 31.29 30.58 1roe h VAL 75 CO 0.54 0.00 -0.74 -1.48 0.02 0.00 0.00 177.57 175.91 1roe s LEU 76 N -5.05 3.38 0.44 2.57 0.05 -1.26 -3.70 118.68 115.11 1roe s LEU 76 Ca -0.02 -1.82 0.23 0.00 0.05 0.00 0.00 54.13 52.57 1roe s LEU 76 Cb 0.00 -1.23 0.98 0.00 -2.05 0.00 0.00 46.19 43.89 1roe s LEU 76 CO 0.07 -0.38 1.86 0.74 -0.55 0.00 0.00 176.35 178.09 1roe h THR 77 N 6.56 0.64 0.00 5.48 2.02 -1.83 1.05 112.91 126.83 1roe h THR 77 Ca -0.10 -1.08 0.00 0.00 0.77 0.00 0.00 66.41 66.00 1roe h THR 77 Cb 1.02 1.71 0.00 0.00 -1.74 0.00 0.00 68.15 69.14 1roe h THR 77 CO 0.49 0.23 0.00 0.00 0.37 0.00 0.00 175.52 176.61 1roe n VAL 79 N -1.93 0.00 -2.97 0.00 0.31 -0.41 -5.01 118.33 108.32 1roe n VAL 79 Ca 0.03 -0.36 -0.40 0.00 -0.01 0.00 0.00 64.34 63.59 1roe n VAL 79 Cb 0.21 1.15 -0.04 0.00 -0.91 0.00 0.00 33.84 34.25 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 -0.33 3.39 -0.15 3.52 0.00 0.35 -4.78 121.76 123.76 1roe s ALA 80 Ca 0.00 0.11 -0.04 0.00 0.00 0.00 0.00 51.96 52.03 1roe s ALA 80 Cb 0.00 -3.08 -0.03 0.00 0.00 0.00 0.00 23.12 20.01 1roe s ALA 80 CO 0.00 -0.33 -0.02 -0.47 0.00 0.00 0.00 175.76 174.94 1roe s TYR 81 N 1.35 3.08 -0.31 0.00 5.04 -0.76 -3.58 117.35 122.17 1roe s TYR 81 Ca 0.38 -0.15 -0.28 0.00 -2.44 0.00 0.00 57.07 54.58 1roe s TYR 81 Cb -0.17 -1.95 -0.02 0.00 0.35 0.00 0.00 41.96 40.17 1roe s TYR 81 CO 0.17 0.08 1.78 -1.25 -1.34 0.00 0.00 175.55 174.99 1roe s PRO 82 N 0.14 3.41 -0.10 4.97 0.04 -1.22 0.28 135.00 142.51 1roe s PRO 82 Ca 0.00 1.47 0.15 0.00 0.04 0.00 0.00 61.00 62.66 1roe s PRO 82 Cb -0.13 -4.18 0.23 0.00 0.04 0.00 0.00 34.50 30.46 1roe s PRO 82 CO 0.02 -1.77 1.12 2.89 0.04 0.00 0.00 177.00 179.30 1roe n ARG 83 N 8.33 1.02 -3.74 4.56 -4.01 0.65 -4.25 116.66 119.22 1roe n ARG 83 Ca 0.22 -2.25 -0.03 0.00 -1.04 0.00 0.00 57.85 54.76 1roe n ARG 83 Cb 0.46 -1.29 -0.01 0.00 -3.04 0.00 0.00 32.46 28.58 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 -2.49 -0.15 0.34 2.89 1.04 -1.20 -4.98 113.70 109.15 1roe s SER 84 Ca 0.25 -0.38 -0.29 0.00 0.48 0.00 0.00 55.95 56.02 1roe s SER 84 Cb 0.22 0.44 -0.11 0.00 0.10 0.00 0.00 66.02 66.68 1roe s SER 84 CO 0.02 -0.82 1.41 -0.62 0.98 0.00 0.00 173.24 174.21 1roe s ASP 85 N -2.96 6.57 0.36 7.02 2.15 -0.97 -3.96 116.67 124.87 1roe s ASP 85 Ca 0.13 2.84 0.09 0.00 0.43 0.00 0.00 52.55 56.04 1roe s ASP 85 Cb -0.01 -2.65 -0.07 0.00 -0.30 0.00 0.00 42.92 39.90 1roe s ASP 85 CO 0.02 -0.70 -0.07 0.00 -0.17 0.00 0.00 175.17 174.25 1roe n LYS 87 N -0.84 0.63 0.00 0.00 3.00 -1.25 -0.97 118.16 118.72 1roe n LYS 87 Ca -0.05 -2.06 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 2.26 0.00 -3.56 3.15 2.08 0.40 -4.00 119.36 119.69 1roe n ILE 88 Ca 0.15 0.00 -0.06 0.00 0.56 0.00 0.00 62.75 63.40 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 -0.25 0.00 1.39 0.20 -0.46 0.20 118.68 119.76 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 1.77 0.00 0.00 -0.43 0.00 0.00 46.19 47.53 1roe s LEU 89 CO 0.00 -0.49 0.18 1.07 -0.29 0.00 0.00 176.35 176.83 1roe n THR 90 N -0.22 0.00 0.75 3.68 5.66 -0.55 0.80 114.28 124.40 1roe n THR 90 Ca -0.05 -0.19 0.03 0.00 -3.05 0.00 0.00 64.05 60.78 1roe n THR 90 Cb 0.60 1.59 0.11 0.00 -1.55 0.00 0.00 70.33 71.08 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 -0.02 1.96 -3.86 1.09 5.15 0.85 -4.56 115.26 115.87 1roe n ASN 91 Ca 0.00 -2.18 -0.09 0.00 -0.60 0.00 0.00 54.58 51.71 1roe n ASN 91 Cb 0.15 -0.41 -0.05 0.00 -0.53 0.00 0.00 39.78 38.93 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 -1.58 1.37 0.00 1.20 -0.44 -1.25 -4.81 119.66 114.14 1roe s GLN 92 Ca 0.15 -1.04 0.00 0.00 -2.50 0.00 0.00 55.36 51.97 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 0.06 -0.56 0.00 -0.85 0.50 0.00 0.00 175.29 174.44 1roe n GLU 93 N -0.32 0.00 0.00 1.67 0.28 -1.26 -3.26 120.64 117.75 1roe n GLU 93 Ca -0.07 0.00 0.02 0.00 -0.16 0.00 0.00 57.16 56.94 1roe n GLU 93 Cb 0.62 0.00 0.09 0.00 1.43 0.00 0.00 31.44 33.59 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 0.13 0.29 3.44 1.02 -1.26 -2.91 120.64 121.35 1roe n GLU 94 Ca 0.00 0.00 0.10 0.00 -0.02 0.00 0.00 57.16 57.24 1roe n GLU 94 Cb 0.04 -1.37 0.55 0.00 -0.02 0.00 0.00 31.44 30.63 1roe n GLU 94 CO 0.00 0.00 0.00 0.93 1.18 0.00 0.00 177.13 179.24 1roe h GLU 95 N 0.00 0.00 0.00 3.49 3.07 -1.84 -1.02 114.58 118.28 1roe h GLU 95 Ca 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 1roe h GLU 95 Cb 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 27.91 1roe h GLU 95 CO 0.00 0.00 0.00 1.28 -1.40 0.00 0.00 179.01 178.89 1roe n LEU 96 N -2.58 0.00 0.00 1.33 4.77 0.82 -4.20 117.00 117.13 1roe n LEU 96 Ca -0.01 0.30 0.00 0.00 -0.03 0.00 0.00 56.01 56.26 1roe n LEU 96 Cb 0.48 -0.30 0.00 0.00 -2.33 0.00 0.00 43.42 41.27 1roe n LEU 96 CO 0.09 -0.25 0.07 -1.22 -1.33 0.00 0.00 177.39 174.75