#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r21 n TRP 2 N 0.00 0.34 -2.28 2.03 -0.00 -1.26 -4.88 117.44 111.39 1r21 n TRP 2 Ca 0.00 0.91 -0.35 0.00 -0.00 0.00 0.00 57.50 58.06 1r21 n TRP 2 Cb 0.00 -2.09 -0.00 0.00 -0.00 0.00 0.00 31.31 29.22 1r21 n TRP 2 CO 0.00 0.00 0.00 -1.25 -0.00 0.00 0.00 177.69 176.44 1r21 s PRO 3 N -0.63 3.47 -0.11 5.87 0.04 -1.26 -5.05 135.00 137.33 1r21 s PRO 3 Ca 0.73 1.64 0.01 0.00 0.04 0.00 0.00 61.00 63.42 1r21 s PRO 3 Cb -0.99 -2.10 0.02 0.00 0.04 0.00 0.00 34.50 31.46 1r21 s PRO 3 CO 0.56 -0.76 -0.15 0.99 0.04 0.00 0.00 177.00 177.69 1r21 s THR 4 N -1.73 1.46 -0.02 1.26 2.01 -1.26 -5.13 115.64 112.24 1r21 s THR 4 Ca 0.70 -0.61 0.04 0.00 0.31 0.00 0.00 61.69 62.13 1r21 s THR 4 Cb -0.25 -1.34 -0.01 0.00 0.01 0.00 0.00 72.50 70.91 1r21 s THR 4 CO 0.28 0.43 -0.14 -0.13 -0.69 0.00 0.00 174.62 174.37 1r21 s ARG 5 N 1.05 1.21 0.03 4.92 0.52 -1.26 -3.33 118.95 122.09 1r21 s ARG 5 Ca -0.05 -0.51 0.01 0.00 -0.52 0.00 0.00 55.73 54.66 1r21 s ARG 5 Cb -0.15 -1.15 -0.02 0.00 0.52 0.00 0.00 34.95 34.15 1r21 s ARG 5 CO -0.02 0.29 -0.05 1.03 0.02 0.00 0.00 175.30 176.56 1r21 s ARG 6 N -0.26 0.43 -0.10 3.54 0.52 -1.17 -3.79 118.95 118.12 1r21 s ARG 6 Ca 0.04 -0.71 0.01 0.00 -0.52 0.00 0.00 55.73 54.55 1r21 s ARG 6 Cb -0.06 -0.10 -0.02 0.00 0.52 0.00 0.00 34.95 35.29 1r21 s ARG 6 CO -0.00 0.00 -0.11 -0.51 0.02 0.00 0.00 175.30 174.70 1r21 s LEU 7 N -1.57 2.88 -0.07 2.53 1.43 -0.81 -2.69 118.68 120.38 1r21 s LEU 7 Ca -0.12 -0.20 0.05 0.00 -1.03 0.00 0.00 54.13 52.83 1r21 s LEU 7 Cb -0.09 -1.63 -0.01 0.00 0.03 0.00 0.00 46.19 44.49 1r21 s LEU 7 CO -0.01 0.25 -0.24 -0.69 0.23 0.00 0.00 176.35 175.89 1r21 s VAL 8 N -0.18 2.04 -0.29 -1.59 1.01 -0.36 0.02 120.40 121.05 1r21 s VAL 8 Ca 0.01 -1.04 -0.12 0.00 0.00 0.00 0.00 61.98 60.82 1r21 s VAL 8 Cb -0.13 -1.74 -0.04 0.00 0.00 0.00 0.00 36.38 34.47 1r21 s VAL 8 CO 0.03 0.56 0.24 -0.89 0.00 0.00 0.00 175.10 175.04 1r21 s THR 9 N 0.02 5.27 0.20 3.92 2.01 -1.19 0.12 115.64 126.00 1r21 s THR 9 Ca -0.09 0.19 -0.30 0.00 0.31 0.00 0.00 61.69 61.80 1r21 s THR 9 Cb -0.15 -3.60 -0.08 0.00 0.01 0.00 0.00 72.50 68.67 1r21 s THR 9 CO 0.06 0.18 1.25 -0.63 -0.69 0.00 0.00 174.62 174.78 1r21 s ILE 10 N 1.83 3.38 0.42 1.82 1.01 -1.08 -1.11 121.20 127.48 1r21 s ILE 10 Ca 0.09 1.16 -0.25 0.00 0.00 0.00 0.00 60.65 61.65 1r21 s ILE 10 Cb -0.16 -3.74 -0.08 0.00 0.01 0.00 0.00 42.46 38.48 1r21 s ILE 10 CO 0.11 0.19 1.27 -0.75 0.00 0.00 0.00 174.94 175.76 1r21 s LYS 11 N -0.28 3.87 -0.35 2.79 2.20 0.61 -4.52 119.74 124.07 1r21 s LYS 11 Ca 0.54 2.08 -0.42 0.00 -0.36 0.00 0.00 55.97 57.81 1r21 s LYS 11 Cb -0.34 -2.66 -0.17 0.00 -1.51 0.00 0.00 37.83 33.15 1r21 s LYS 11 CO 0.38 -0.54 1.75 -2.13 -0.36 0.00 0.00 175.35 174.44 1r21 n ARG 12 N -0.06 0.79 -3.07 4.03 0.63 -1.26 -0.24 116.66 117.48 1r21 n ARG 12 Ca 0.05 0.29 -0.19 0.00 -0.92 0.00 0.00 57.85 57.07 1r21 n ARG 12 Cb 0.45 -1.93 -0.04 0.00 0.45 0.00 0.00 32.46 31.39 1r21 n ARG 12 CO 0.00 0.00 0.00 0.43 -2.51 0.00 0.00 177.63 175.55 1r21 n SER 13 N 5.33 -1.13 0.00 6.15 7.64 -1.26 -4.73 113.62 125.61 1r21 n SER 13 Ca 0.30 -0.39 0.00 0.00 1.01 0.00 0.00 58.87 59.79 1r21 n SER 13 Cb 0.07 -1.03 0.00 0.00 -1.01 0.00 0.00 64.21 62.25 1r21 n SER 13 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1r21 n GLY 14 N -0.70 3.24 0.00 0.23 0.00 0.67 -5.18 105.19 103.45 1r21 n GLY 14 Ca 0.05 -0.30 0.00 0.00 0.00 0.00 0.00 46.02 45.77 1r21 n GLY 14 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 1r21 n VAL 15 N 0.00 0.00 -1.98 1.61 0.24 -1.26 -4.73 118.33 112.21 1r21 n VAL 15 Ca 0.00 0.00 -0.41 0.00 -2.04 0.00 0.00 64.34 61.89 1r21 n VAL 15 Cb 0.00 0.00 -0.02 0.00 -1.47 0.00 0.00 33.84 32.35 1r21 n VAL 15 CO 0.00 0.00 0.00 -1.81 -2.14 0.00 0.00 176.83 172.88 1r21 s ASP 16 N -0.72 6.60 0.00 -1.34 1.01 -1.26 0.23 116.67 121.18 1r21 s ASP 16 Ca 0.00 2.79 0.00 0.00 0.71 0.00 0.00 52.55 56.05 1r21 s ASP 16 Cb 0.00 -2.64 0.00 0.00 1.01 0.00 0.00 42.92 41.29 1r21 s ASP 16 CO 0.00 -0.70 0.00 0.61 0.21 0.00 0.00 175.17 175.29 1r21 n GLY 17 N 1.29 4.59 3.71 0.21 0.00 -0.26 -4.67 105.19 110.06 1r21 n GLY 17 Ca 0.03 -1.89 -0.40 0.00 0.00 0.00 0.00 46.02 43.75 1r21 n GLY 17 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1r21 n PRO 18 N 0.00 1.89 -2.70 1.61 -0.02 -1.26 -4.65 135.00 129.87 1r21 n PRO 18 Ca 0.00 0.68 -0.21 0.00 -2.02 0.00 0.00 63.50 61.95 1r21 n PRO 18 Cb 0.00 -2.44 0.06 0.00 -0.02 0.00 0.00 33.50 31.10 1r21 n PRO 18 CO 0.00 0.00 0.00 -1.01 1.98 0.00 0.00 175.50 176.47 1r21 s HIS 19 N -1.23 2.30 -0.18 6.00 3.76 -1.26 -3.14 115.29 121.53 1r21 s HIS 19 Ca 0.63 -0.21 -0.05 0.00 -0.15 0.00 0.00 55.06 55.28 1r21 s HIS 19 Cb -0.48 -2.73 0.07 0.00 1.11 0.00 0.00 32.58 30.55 1r21 s HIS 19 CO 0.56 -1.12 0.10 0.12 -0.85 0.00 0.00 174.74 173.55 1r21 s PHE 20 N -2.83 0.18 0.57 1.40 5.36 0.10 -4.94 117.98 117.82 1r21 s PHE 20 Ca 0.60 -0.35 -0.17 0.00 -0.96 0.00 0.00 56.93 56.05 1r21 s PHE 20 Cb -0.08 -0.70 -0.05 0.00 -0.34 0.00 0.00 43.02 41.85 1r21 s PHE 20 CO 0.40 -0.55 1.08 -1.25 -1.46 0.00 0.00 175.22 173.44 1r21 s PRO 21 N 2.14 3.36 -0.25 10.12 0.04 -1.26 -1.92 135.00 147.23 1r21 s PRO 21 Ca 0.03 1.35 -0.11 0.00 0.04 0.00 0.00 61.00 62.32 1r21 s PRO 21 Cb -0.16 -2.03 -0.05 0.00 0.04 0.00 0.00 34.50 32.30 1r21 s PRO 21 CO -0.12 -0.80 0.17 -0.51 0.04 0.00 0.00 177.00 175.78 1r21 s LEU 22 N -4.18 4.07 0.00 -3.56 1.43 -1.25 -4.92 118.68 110.27 1r21 s LEU 22 Ca 0.67 0.06 -0.06 0.00 -1.03 0.00 0.00 54.13 53.78 1r21 s LEU 22 Cb -0.18 -2.10 -0.02 0.00 0.03 0.00 0.00 46.19 43.91 1r21 s LEU 22 CO 0.32 0.03 -0.11 -1.20 0.23 0.00 0.00 176.35 175.61 1r21 n SER 23 N 4.55 1.31 -4.80 2.29 7.64 -1.26 -4.98 113.62 118.38 1r21 n SER 23 Ca -0.15 0.19 -0.34 0.00 1.01 0.00 0.00 58.87 59.58 1r21 n SER 23 Cb 0.52 -0.45 -0.03 0.00 -1.01 0.00 0.00 64.21 63.25 1r21 n SER 23 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1r21 s LEU 24 N -7.21 3.81 0.42 -3.43 1.43 -1.26 -4.91 118.68 107.53 1r21 s LEU 24 Ca -0.09 1.95 0.29 0.00 -1.03 0.00 0.00 54.13 55.25 1r21 s LEU 24 Cb 0.02 -4.56 1.38 0.00 0.03 0.00 0.00 46.19 43.05 1r21 s LEU 24 CO 0.14 -0.85 1.89 0.77 0.23 0.00 0.00 176.35 178.52 1r21 h SER 25 N 1.45 0.00 -4.33 2.29 4.64 -1.95 -3.42 113.55 112.23 1r21 h SER 25 Ca -0.49 0.00 -0.68 0.00 -0.47 0.00 0.00 61.79 60.15 1r21 h SER 25 Cb 1.22 0.00 -0.27 0.00 -0.31 0.00 0.00 62.40 63.05 1r21 h SER 25 CO 0.59 0.00 -0.88 0.42 -0.87 0.00 0.00 176.83 176.09 1r21 s THR 26 N -3.60 2.06 -0.16 2.95 -4.23 -1.26 -1.73 115.64 109.68 1r21 s THR 26 Ca 0.00 -1.34 0.02 0.00 -1.18 0.00 0.00 61.69 59.20 1r21 s THR 26 Cb 0.09 -1.76 0.01 0.00 1.34 0.00 0.00 72.50 72.18 1r21 s THR 26 CO 0.39 0.36 -0.21 0.00 -0.54 0.00 0.00 174.62 174.63 1r21 s LEU 28 N 1.00 2.75 -0.04 0.00 2.96 -1.26 0.11 118.68 124.20 1r21 s LEU 28 Ca -0.02 -0.21 0.01 0.00 -0.22 0.00 0.00 54.13 53.68 1r21 s LEU 28 Cb -0.15 -1.57 -0.03 0.00 0.50 0.00 0.00 46.19 44.95 1r21 s LEU 28 CO -0.06 0.32 -0.01 -0.36 -1.32 0.00 0.00 176.35 174.92 1r21 s PHE 29 N -0.59 3.07 0.00 5.38 0.40 0.31 0.88 117.98 127.42 1r21 s PHE 29 Ca 0.08 0.10 0.00 0.00 -0.60 0.00 0.00 56.93 56.51 1r21 s PHE 29 Cb -0.11 -1.71 0.00 0.00 0.51 0.00 0.00 43.02 41.71 1r21 s PHE 29 CO 0.01 0.44 0.00 0.41 0.70 0.00 0.00 175.22 176.78 1r21 n GLY 30 N 1.75 2.70 0.29 4.36 0.00 -1.14 -1.25 105.19 111.90 1r21 n GLY 30 Ca -0.16 -1.06 -0.08 0.00 0.00 0.00 0.00 46.02 44.72 1r21 n GLY 30 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1r21 h ARG 31 N 0.00 0.95 -7.16 1.61 3.08 -1.55 -0.97 114.38 110.34 1r21 h ARG 31 Ca 0.00 -0.30 -0.54 0.00 0.07 0.00 0.00 59.98 59.21 1r21 h ARG 31 Cb 0.00 -0.08 0.16 0.00 0.08 0.00 0.00 29.97 30.12 1r21 h ARG 31 CO 0.00 0.96 0.42 0.20 -1.07 0.00 0.00 179.97 180.48 1r21 s GLY 32 N -3.67 2.46 0.35 0.04 0.00 -1.26 -4.51 107.32 100.73 1r21 s GLY 32 Ca -0.11 0.96 0.09 0.00 0.00 0.00 0.00 44.72 45.66 1r21 s GLY 32 CO 0.84 1.37 1.80 1.19 0.00 0.00 0.00 173.10 178.30 1r21 h ILE 33 N -0.10 1.26 0.00 0.90 6.09 -1.95 -2.69 117.51 121.01 1r21 h ILE 33 Ca -0.48 -1.23 0.00 0.00 -1.37 0.00 0.00 64.86 61.77 1r21 h ILE 33 Cb 1.30 1.55 0.00 0.00 0.47 0.00 0.00 36.82 40.15 1r21 h ILE 33 CO 0.50 0.37 0.13 -1.84 -3.07 0.00 0.00 178.15 174.24 1r21 n GLU 34 N -4.12 0.11 -3.00 2.19 0.28 -1.26 -4.53 120.64 110.31 1r21 n GLU 34 Ca -0.01 0.60 -0.40 0.00 -0.16 0.00 0.00 57.16 57.19 1r21 n GLU 34 Cb 0.40 -2.00 -0.05 0.00 1.43 0.00 0.00 31.44 31.21 1r21 n GLU 34 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1r21 h ASP 36 N 5.55 0.49 -3.67 0.00 3.32 -1.51 -3.24 116.42 117.36 1r21 h ASP 36 Ca -0.44 -0.07 -0.73 0.00 0.02 0.00 0.00 57.03 55.81 1r21 h ASP 36 Cb 1.21 -0.13 -0.33 0.00 0.22 0.00 0.00 39.33 40.30 1r21 h ASP 36 CO 0.70 0.50 -0.05 -0.63 -1.72 0.00 0.00 179.24 178.04 1r21 s ILE 37 N -5.13 4.64 0.04 0.35 -1.09 0.25 -4.91 121.20 115.37 1r21 s ILE 37 Ca -0.08 -3.36 -0.31 0.00 -2.23 0.00 0.00 60.65 54.68 1r21 s ILE 37 Cb 0.16 -3.89 -0.07 0.00 -1.58 0.00 0.00 42.46 37.08 1r21 s ILE 37 CO 0.75 -1.04 1.50 -0.60 -1.23 0.00 0.00 174.94 174.33 1r21 s ARG 38 N -0.78 4.25 -0.18 2.79 3.52 -1.22 -2.88 118.95 124.44 1r21 s ARG 38 Ca 0.24 2.13 -0.02 0.00 -0.13 0.00 0.00 55.73 57.95 1r21 s ARG 38 Cb -0.11 -3.53 -0.01 0.00 -1.56 0.00 0.00 34.95 29.73 1r21 s ARG 38 CO -0.09 -0.62 -0.09 0.42 -0.81 0.00 0.00 175.30 174.10 1r21 s ILE 39 N 2.31 3.11 -1.18 4.11 1.01 -0.37 -4.95 121.20 125.25 1r21 s ILE 39 Ca 0.68 -0.60 -0.11 0.00 0.00 0.00 0.00 60.65 60.62 1r21 s ILE 39 Cb -0.36 -2.37 0.22 0.00 0.01 0.00 0.00 42.46 39.97 1r21 s ILE 39 CO 0.29 0.48 1.39 0.00 0.00 0.00 0.00 174.94 177.10 1r21 n GLN 40 N 4.28 3.57 -3.29 2.79 6.02 -1.26 -4.03 117.38 125.45 1r21 n GLN 40 Ca -0.18 -4.08 -0.01 0.00 -0.01 0.00 0.00 57.00 52.72 1r21 n GLN 40 Cb 0.51 -2.82 -0.04 0.00 1.02 0.00 0.00 30.24 28.92 1r21 n GLN 40 CO 0.00 0.00 0.00 -1.17 -1.01 0.00 0.00 177.06 174.88 1r21 s LEU 41 N -0.00 -1.12 0.50 1.08 1.98 -1.26 -5.05 118.68 114.81 1r21 s LEU 41 Ca 0.37 0.79 0.27 0.00 -2.89 0.00 0.00 54.13 52.68 1r21 s LEU 41 Cb -0.03 1.85 1.37 0.00 0.66 0.00 0.00 46.19 50.04 1r21 s LEU 41 CO -0.01 -0.26 1.88 -0.65 -1.89 0.00 0.00 176.35 175.42 1r21 h PRO 42 N 8.06 0.11 -0.75 0.98 0.11 -2.01 -1.63 132.00 136.88 1r21 h PRO 42 Ca -0.21 -0.01 -0.04 0.00 0.11 0.00 0.00 66.00 65.86 1r21 h PRO 42 Cb 1.15 -0.02 -0.03 0.00 0.11 0.00 0.00 31.00 32.20 1r21 h PRO 42 CO 0.24 0.07 0.32 -0.39 -0.21 0.00 0.00 178.00 178.03 1r21 h VAL 43 N 0.11 1.25 -4.09 3.15 -1.51 -1.98 -3.43 116.25 109.74 1r21 h VAL 43 Ca 0.43 -0.74 -0.54 0.00 -1.23 0.00 0.00 66.70 64.62 1r21 h VAL 43 Cb 1.52 0.32 0.13 0.00 -2.13 0.00 0.00 31.29 31.14 1r21 h VAL 43 CO -0.06 0.31 0.51 -0.69 -1.23 0.00 0.00 177.57 176.41 1r21 s VAL 44 N -5.55 2.30 0.81 7.19 1.01 -0.61 -5.01 120.40 120.54 1r21 s VAL 44 Ca -0.12 0.19 -0.11 0.00 0.00 0.00 0.00 61.98 61.95 1r21 s VAL 44 Cb 0.16 -3.08 0.11 0.00 0.00 0.00 0.00 36.38 33.57 1r21 s VAL 44 CO 0.82 -0.03 1.16 -0.44 0.00 0.00 0.00 175.10 176.61 1r21 s SER 45 N -1.40 4.20 0.23 3.32 0.01 -1.26 -4.64 113.70 114.16 1r21 s SER 45 Ca 0.78 0.46 -0.07 0.00 1.31 0.00 0.00 55.95 58.44 1r21 s SER 45 Cb -0.35 -0.86 0.21 0.00 0.21 0.00 0.00 66.02 65.23 1r21 s SER 45 CO 0.38 -2.04 1.84 0.11 0.41 0.00 0.00 173.24 173.94 1r21 h LYS 46 N -1.05 1.23 -2.05 12.44 1.57 -1.94 -2.50 116.57 124.27 1r21 h LYS 46 Ca -0.44 -0.16 -0.57 0.00 -1.87 0.00 0.00 60.65 57.60 1r21 h LYS 46 Cb 1.30 -0.23 -0.40 0.00 0.08 0.00 0.00 32.23 32.98 1r21 h LYS 46 CO 0.55 0.92 -0.98 1.04 -0.57 0.00 0.00 179.45 180.41 1r21 n GLN 47 N -4.32 1.20 0.11 3.15 6.02 -1.26 -3.84 117.38 118.45 1r21 n GLN 47 Ca 0.09 -3.61 -0.13 0.00 -0.01 0.00 0.00 57.00 53.34 1r21 n GLN 47 Cb 0.12 -1.49 -0.08 0.00 1.02 0.00 0.00 30.24 29.81 1r21 n GLN 47 CO 0.00 0.00 0.00 1.25 -1.01 0.00 0.00 177.06 177.30 1r21 h HIS 48 N 4.02 -0.19 -3.60 1.08 2.76 -1.22 -3.39 115.15 114.61 1r21 h HIS 48 Ca 0.10 -0.00 -0.06 0.00 -2.20 0.00 0.00 60.37 58.21 1r21 h HIS 48 Cb 0.82 0.06 -0.10 0.00 1.55 0.00 0.00 27.41 29.74 1r21 h HIS 48 CO 0.46 -0.11 -0.12 0.00 -1.30 0.00 0.00 177.93 176.87 1r21 s LYS 50 N -3.96 0.16 -0.42 0.00 2.20 -0.85 0.11 119.74 116.99 1r21 s LYS 50 Ca 0.17 0.55 -0.15 0.00 -0.36 0.00 0.00 55.97 56.17 1r21 s LYS 50 Cb 0.00 -0.13 0.03 0.00 -1.51 0.00 0.00 37.83 36.23 1r21 s LYS 50 CO 0.03 -0.20 0.31 0.42 -0.36 0.00 0.00 175.35 175.56 1r21 s ILE 51 N 1.53 5.23 -0.12 5.43 1.01 0.30 0.25 121.20 134.83 1r21 s ILE 51 Ca -0.07 -0.74 -0.20 0.00 0.00 0.00 0.00 60.65 59.64 1r21 s ILE 51 Cb -0.11 -3.95 -0.04 0.00 0.01 0.00 0.00 42.46 38.37 1r21 s ILE 51 CO -0.08 -0.36 0.55 -0.70 0.00 0.00 0.00 174.94 174.36 1r21 s GLU 52 N 1.67 4.35 -0.21 2.79 2.12 0.78 -0.46 118.70 129.74 1r21 s GLU 52 Ca 0.05 0.58 -0.22 0.00 0.36 0.00 0.00 54.97 55.74 1r21 s GLU 52 Cb -0.20 -3.46 -0.02 0.00 0.26 0.00 0.00 34.13 30.71 1r21 s GLU 52 CO 0.09 0.08 0.69 -1.50 -0.54 0.00 0.00 175.26 174.08 1r21 s ILE 53 N 0.85 4.96 0.45 -3.70 1.10 -0.70 0.15 121.20 124.31 1r21 s ILE 53 Ca 0.29 1.30 0.02 0.00 -0.51 0.00 0.00 60.65 61.76 1r21 s ILE 53 Cb -0.16 -4.00 0.01 0.00 0.15 0.00 0.00 42.46 38.46 1r21 s ILE 53 CO 0.12 0.05 0.65 -1.00 -2.11 0.00 0.00 174.94 172.65 1r21 s HIS 54 N 2.24 3.08 0.40 3.50 3.76 0.87 -4.94 115.29 124.21 1r21 s HIS 54 Ca 0.31 0.04 0.26 0.00 -0.15 0.00 0.00 55.06 55.51 1r21 s HIS 54 Cb -0.16 -2.36 1.41 0.00 1.11 0.00 0.00 32.58 32.58 1r21 s HIS 54 CO 0.10 -0.42 1.58 0.93 -0.85 0.00 0.00 174.74 176.08 1r21 h GLU 55 N 0.43 0.01 0.00 1.40 3.07 -2.01 -2.86 114.58 114.61 1r21 h GLU 55 Ca -0.45 -0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.41 1r21 h GLU 55 Cb 1.27 -0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.17 1r21 h GLU 55 CO 0.54 0.00 0.00 1.04 -1.40 0.00 0.00 179.01 179.20 1r21 n GLN 56 N -5.03 0.00 -3.98 2.33 6.02 -1.26 -5.04 117.38 110.42 1r21 n GLN 56 Ca 0.39 -0.36 -0.09 0.00 -0.01 0.00 0.00 57.00 56.92 1r21 n GLN 56 Cb 1.41 -0.47 -0.07 0.00 1.02 0.00 0.00 30.24 32.12 1r21 n GLN 56 CO 0.00 0.00 0.00 -1.21 -1.01 0.00 0.00 177.06 174.84 1r21 s GLU 57 N 0.00 1.11 -0.04 -1.09 0.41 -1.08 -5.13 118.70 112.88 1r21 s GLU 57 Ca 0.00 -1.19 -0.01 0.00 -0.41 0.00 0.00 54.97 53.36 1r21 s GLU 57 Cb 0.00 0.36 -0.04 0.00 -1.78 0.00 0.00 34.13 32.67 1r21 s GLU 57 CO 0.00 -0.40 0.05 0.00 -0.49 0.00 0.00 175.26 174.42 1r21 s ALA 58 N -3.97 3.47 -0.07 5.21 0.00 -1.26 0.30 121.76 125.44 1r21 s ALA 58 Ca 0.17 -0.85 0.02 0.00 0.00 0.00 0.00 51.96 51.30 1r21 s ALA 58 Cb 0.04 -1.54 0.02 0.00 0.00 0.00 0.00 23.12 21.63 1r21 s ALA 58 CO -0.00 0.65 -0.10 0.42 0.00 0.00 0.00 175.76 176.72 1r21 s ILE 59 N -1.07 1.00 0.43 0.00 -1.09 0.41 -2.87 121.20 118.01 1r21 s ILE 59 Ca 0.19 -0.38 -0.21 0.00 -2.23 0.00 0.00 60.65 58.02 1r21 s ILE 59 Cb -0.12 -0.95 -0.11 0.00 -1.58 0.00 0.00 42.46 39.71 1r21 s ILE 59 CO 0.09 0.33 0.96 -0.22 -1.23 0.00 0.00 174.94 174.87 1r21 s LEU 60 N 0.87 3.95 -0.42 2.97 2.96 -0.96 0.27 118.68 128.32 1r21 s LEU 60 Ca -0.11 1.72 0.05 0.00 -0.22 0.00 0.00 54.13 55.57 1r21 s LEU 60 Cb -0.15 -4.52 0.19 0.00 0.50 0.00 0.00 46.19 42.20 1r21 s LEU 60 CO 0.01 -0.39 0.42 1.41 -1.32 0.00 0.00 176.35 176.48 1r21 n HIS 61 N -0.63 -1.16 -2.15 5.38 8.25 0.68 -2.93 115.22 122.66 1r21 n HIS 61 Ca 0.07 -3.14 -0.41 0.00 -0.26 0.00 0.00 57.72 53.98 1r21 n HIS 61 Cb 0.54 0.30 -0.03 0.00 1.12 0.00 0.00 29.99 31.93 1r21 n HIS 61 CO 0.00 0.00 0.00 1.21 0.64 0.00 0.00 176.34 178.19 1r21 s ASN 62 N -0.11 6.82 -0.02 0.41 3.84 -1.26 -2.00 114.94 122.62 1r21 s ASN 62 Ca 0.33 2.56 0.08 0.00 0.21 0.00 0.00 52.86 56.05 1r21 s ASN 62 Cb 0.06 -2.63 -0.13 0.00 -0.55 0.00 0.00 41.25 38.01 1r21 s ASN 62 CO -0.17 -0.54 0.16 0.49 -2.79 0.00 0.00 177.10 174.24 1r21 n PHE 63 N 1.73 0.00 -2.06 0.43 3.01 -0.95 -4.55 117.46 115.07 1r21 n PHE 63 Ca 0.03 0.00 -0.38 0.00 1.01 0.00 0.00 57.45 58.11 1r21 n PHE 63 Cb 0.42 -0.23 0.01 0.00 -0.01 0.00 0.00 39.48 39.67 1r21 n PHE 63 CO 0.00 0.00 0.00 -1.12 1.01 0.00 0.00 176.76 176.65 1r21 s SER 64 N -3.15 5.84 -0.04 4.37 0.01 -1.21 -4.96 113.70 114.56 1r21 s SER 64 Ca -0.03 2.52 -0.02 0.00 1.31 0.00 0.00 55.95 59.73 1r21 s SER 64 Cb 0.05 -2.62 -0.02 0.00 0.21 0.00 0.00 66.02 63.64 1r21 s SER 64 CO 0.35 -1.16 -0.05 -0.24 0.41 0.00 0.00 173.24 172.55 1r21 n SER 65 N -0.62 0.50 -0.04 2.44 2.88 -1.26 -4.43 113.62 113.09 1r21 n SER 65 Ca 0.08 0.04 -0.14 0.00 -1.33 0.00 0.00 58.87 57.53 1r21 n SER 65 Cb 0.46 -0.12 -0.02 0.00 -0.75 0.00 0.00 64.21 63.79 1r21 n SER 65 CO 0.00 0.00 0.00 0.71 -1.23 0.00 0.00 175.04 174.52 1r21 h THR 66 N -0.14 1.29 -2.93 2.46 1.35 -2.00 -3.36 112.91 109.58 1r21 h THR 66 Ca -0.10 -1.84 -0.62 0.00 -0.55 0.00 0.00 66.41 63.30 1r21 h THR 66 Cb 1.09 1.78 -0.42 0.00 -1.73 0.00 0.00 68.15 68.88 1r21 h THR 66 CO -0.06 0.59 -0.61 -0.46 -0.25 0.00 0.00 175.52 174.73 1r21 n ASN 67 N -3.96 2.79 -4.77 5.36 6.94 -1.26 -5.10 115.26 115.26 1r21 n ASN 67 Ca -0.05 -3.16 -0.37 0.00 -0.02 0.00 0.00 54.58 50.97 1r21 n ASN 67 Cb 0.66 -0.73 0.00 0.00 -2.36 0.00 0.00 39.78 37.35 1r21 n ASN 67 CO 0.00 0.00 0.00 -2.16 -1.03 0.00 0.00 177.26 174.07 1r21 s PRO 68 N -1.44 3.66 0.50 -0.53 0.04 -1.26 -4.70 135.00 131.27 1r21 s PRO 68 Ca 0.27 1.88 -0.23 0.00 0.04 0.00 0.00 61.00 62.96 1r21 s PRO 68 Cb -0.02 -2.40 -0.06 0.00 0.04 0.00 0.00 34.50 32.06 1r21 s PRO 68 CO -0.16 -0.67 1.34 0.99 0.04 0.00 0.00 177.00 178.55 1r21 s THR 69 N -1.48 2.26 -0.13 1.26 2.01 -1.24 -4.48 115.64 113.84 1r21 s THR 69 Ca 0.65 0.21 -0.01 0.00 0.31 0.00 0.00 61.69 62.84 1r21 s THR 69 Cb -0.31 -3.11 -0.02 0.00 0.01 0.00 0.00 72.50 69.07 1r21 s THR 69 CO 0.38 0.01 -0.11 -1.10 -0.69 0.00 0.00 174.62 173.11 1r21 s GLN 70 N -2.73 3.42 -0.04 4.92 -0.21 0.39 0.33 119.66 125.74 1r21 s GLN 70 Ca 0.67 -0.64 0.03 0.00 0.02 0.00 0.00 55.36 55.43 1r21 s GLN 70 Cb -0.39 -2.69 0.01 0.00 1.00 0.00 0.00 33.01 30.93 1r21 s GLN 70 CO 0.48 0.24 -0.11 0.08 -2.12 0.00 0.00 175.29 173.85 1r21 s VAL 71 N 0.30 1.01 -0.93 1.09 1.01 -0.06 0.31 120.40 123.13 1r21 s VAL 71 Ca -0.08 -0.46 0.00 0.00 0.00 0.00 0.00 61.98 61.44 1r21 s VAL 71 Cb -0.15 -0.90 0.00 0.00 0.00 0.00 0.00 36.38 35.32 1r21 s VAL 71 CO 0.05 0.31 0.00 0.59 0.00 0.00 0.00 175.10 176.05 1r21 n ASN 72 N 3.46 -5.04 0.00 3.32 5.03 -1.11 -0.56 115.26 120.36 1r21 n ASN 72 Ca -0.20 0.22 0.00 0.00 0.87 0.00 0.00 54.58 55.47 1r21 n ASN 72 Cb 0.53 -3.69 0.00 0.00 -1.02 0.00 0.00 39.78 35.60 1r21 n ASN 72 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1r21 n GLY 73 N 0.29 3.47 3.86 7.41 0.00 -1.26 -5.06 105.19 113.90 1r21 n GLY 73 Ca -0.09 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.62 1r21 n GLY 73 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1r21 s SER 74 N -0.94 6.60 0.41 1.61 0.01 0.27 -5.02 113.70 116.64 1r21 s SER 74 Ca 0.00 1.29 -0.13 0.00 1.31 0.00 0.00 55.95 58.42 1r21 s SER 74 Cb 0.00 -2.39 -0.07 0.00 0.21 0.00 0.00 66.02 63.77 1r21 s SER 74 CO 0.00 -0.42 0.82 0.68 0.41 0.00 0.00 173.24 174.73 1r21 s VAL 75 N -2.38 4.69 -0.29 3.43 -7.23 -1.26 -0.88 120.40 116.48 1r21 s VAL 75 Ca 0.54 0.85 0.03 0.00 -1.81 0.00 0.00 61.98 61.59 1r21 s VAL 75 Cb -0.10 -3.70 0.08 0.00 0.56 0.00 0.00 36.38 33.21 1r21 s VAL 75 CO 0.29 -0.48 -0.04 -0.63 -0.31 0.00 0.00 175.10 173.92 1r21 s ILE 76 N -2.34 2.26 0.06 -0.62 1.01 0.15 -4.87 121.20 116.85 1r21 s ILE 76 Ca 0.54 -1.90 -0.13 0.00 0.00 0.00 0.00 60.65 59.16 1r21 s ILE 76 Cb -0.10 -2.46 -0.29 0.00 0.01 0.00 0.00 42.46 39.61 1r21 s ILE 76 CO 0.28 -0.26 1.11 0.44 0.00 0.00 0.00 174.94 176.51 1r21 h ASP 77 N 7.72 0.78 -3.93 3.58 3.32 -1.90 -3.30 116.42 122.70 1r21 h ASP 77 Ca -0.13 -0.75 -0.46 0.00 0.02 0.00 0.00 57.03 55.71 1r21 h ASP 77 Cb 1.03 -0.25 -0.14 0.00 0.22 0.00 0.00 39.33 40.20 1r21 h ASP 77 CO 0.49 1.56 -0.56 -1.61 -1.72 0.00 0.00 179.24 177.40 1r21 s GLU 78 N -2.89 1.68 0.42 3.56 2.02 -1.26 -4.88 118.70 117.35 1r21 s GLU 78 Ca -0.08 -1.97 -0.25 0.00 0.02 0.00 0.00 54.97 52.69 1r21 s GLU 78 Cb 0.06 -0.43 -0.10 0.00 0.10 0.00 0.00 34.13 33.76 1r21 s GLU 78 CO 0.92 -0.38 1.20 -2.30 0.02 0.00 0.00 175.26 174.72 1r21 n PRO 79 N -0.68 1.76 -4.12 0.39 -0.02 -1.26 -4.64 135.00 126.43 1r21 n PRO 79 Ca -0.02 0.63 -0.09 0.00 -2.02 0.00 0.00 63.50 62.00 1r21 n PRO 79 Cb 0.65 -2.28 -0.10 0.00 -0.02 0.00 0.00 33.50 31.75 1r21 n PRO 79 CO 0.00 0.00 0.00 0.14 1.98 0.00 0.00 175.50 177.62 1r21 s VAL 80 N -1.21 0.40 0.27 -1.45 -7.23 -1.15 -5.00 120.40 105.03 1r21 s VAL 80 Ca 0.62 -1.86 -0.28 0.00 -1.81 0.00 0.00 61.98 58.64 1r21 s VAL 80 Cb -0.53 -1.61 -0.09 0.00 0.56 0.00 0.00 36.38 34.71 1r21 s VAL 80 CO 0.58 -0.93 0.94 -0.60 -0.31 0.00 0.00 175.10 174.77 1r21 s ARG 81 N -3.89 4.75 -0.08 4.82 3.52 -1.26 -2.27 118.95 124.54 1r21 s ARG 81 Ca 0.10 1.42 0.00 0.00 -0.13 0.00 0.00 55.73 57.12 1r21 s ARG 81 Cb 0.07 -3.10 -0.03 0.00 -1.56 0.00 0.00 34.95 30.33 1r21 s ARG 81 CO -0.07 0.43 -0.06 -0.51 -0.81 0.00 0.00 175.30 174.28 1r21 s LEU 82 N -1.50 3.24 0.26 -0.88 1.43 -1.14 -4.92 118.68 115.17 1r21 s LEU 82 Ca 0.44 -0.00 0.08 0.00 -1.03 0.00 0.00 54.13 53.62 1r21 s LEU 82 Cb -0.23 -1.71 -0.04 0.00 0.03 0.00 0.00 46.19 44.23 1r21 s LEU 82 CO 0.29 0.35 0.08 -0.54 0.23 0.00 0.00 176.35 176.76 1r21 s LYS 83 N -0.74 2.57 0.14 1.70 1.02 -1.26 -4.48 119.74 118.68 1r21 s LYS 83 Ca 0.11 -1.25 -0.31 0.00 0.02 0.00 0.00 55.97 54.54 1r21 s LYS 83 Cb -0.11 -2.34 -0.09 0.00 -0.52 0.00 0.00 37.83 34.76 1r21 s LYS 83 CO 0.02 0.38 1.57 -1.58 -0.92 0.00 0.00 175.35 174.82 1r21 s HIS 84 N -2.22 2.94 0.00 3.18 5.65 -1.26 -1.27 115.29 122.30 1r21 s HIS 84 Ca 0.32 0.59 0.00 0.00 0.25 0.00 0.00 55.06 56.21 1r21 s HIS 84 Cb -0.07 -3.91 0.00 0.00 -1.18 0.00 0.00 32.58 27.41 1r21 s HIS 84 CO 0.22 -3.43 0.00 0.41 -0.65 0.00 0.00 174.74 171.29 1r21 n GLY 85 N 3.79 0.56 3.77 1.59 0.00 -1.00 -4.99 105.19 108.89 1r21 n GLY 85 Ca 0.14 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.77 1r21 n GLY 85 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1r21 s ASP 86 N -2.81 6.52 -0.08 1.61 -1.08 -0.40 -4.90 116.67 115.54 1r21 s ASP 86 Ca 0.00 2.43 0.03 0.00 -0.52 0.00 0.00 52.55 54.49 1r21 s ASP 86 Cb 0.00 -2.62 -0.02 0.00 -1.46 0.00 0.00 42.92 38.82 1r21 s ASP 86 CO 0.00 -0.68 -0.16 -0.69 0.52 0.00 0.00 175.17 174.16 1r21 s VAL 87 N -1.35 2.83 -0.15 1.11 1.01 -1.26 -2.68 120.40 119.91 1r21 s VAL 87 Ca 0.56 -0.78 -0.04 0.00 0.00 0.00 0.00 61.98 61.72 1r21 s VAL 87 Cb -0.33 -2.13 -0.03 0.00 0.00 0.00 0.00 36.38 33.89 1r21 s VAL 87 CO 0.42 0.56 -0.02 -0.63 0.00 0.00 0.00 175.10 175.42 1r21 s ILE 88 N -0.16 4.03 -0.08 2.22 1.01 0.52 -2.74 121.20 126.01 1r21 s ILE 88 Ca -0.01 -0.31 0.01 0.00 0.00 0.00 0.00 60.65 60.34 1r21 s ILE 88 Cb -0.14 -2.76 0.02 0.00 0.01 0.00 0.00 42.46 39.59 1r21 s ILE 88 CO 0.03 0.50 -0.11 -0.89 0.00 0.00 0.00 174.94 174.48 1r21 s THR 89 N 0.21 1.10 0.00 2.92 2.01 0.92 0.46 115.64 123.25 1r21 s THR 89 Ca -0.01 -0.42 0.00 0.00 0.31 0.00 0.00 61.69 61.57 1r21 s THR 89 Cb -0.14 -1.03 0.00 0.00 0.01 0.00 0.00 72.50 71.34 1r21 s THR 89 CO 0.02 0.36 0.00 -0.38 -0.69 0.00 0.00 174.62 173.93 1r21 n ILE 90 N 4.13 0.00 -0.18 1.82 5.41 0.70 0.15 119.36 131.39 1r21 n ILE 90 Ca -0.20 0.00 -0.08 0.00 1.00 0.00 0.00 62.75 63.47 1r21 n ILE 90 Cb 0.51 -0.68 0.02 0.00 -0.71 0.00 0.00 39.64 38.78 1r21 n ILE 90 CO 0.00 0.00 0.00 0.40 0.00 0.00 0.00 176.55 176.95 1r21 h ILE 91 N 0.00 1.19 0.00 1.39 2.04 -1.91 -3.39 117.51 116.84 1r21 h ILE 91 Ca 0.00 -0.54 0.00 0.00 1.00 0.00 0.00 64.86 65.32 1r21 h ILE 91 Cb 0.00 0.60 0.00 0.00 -0.74 0.00 0.00 36.82 36.68 1r21 h ILE 91 CO 0.00 0.22 0.00 0.47 0.00 0.00 0.00 178.15 178.84 1r21 n ASP 92 N -4.60 0.01 -4.18 1.72 8.00 -1.26 -5.10 116.55 111.15 1r21 n ASP 92 Ca 0.02 -1.00 -0.21 0.00 0.71 0.00 0.00 54.79 54.31 1r21 n ASP 92 Cb 0.11 0.00 -0.13 0.00 -0.02 0.00 0.00 41.12 41.08 1r21 n ASP 92 CO 0.00 0.00 0.00 -0.60 -0.39 0.00 0.00 177.20 176.21 1r21 s ARG 93 N -0.00 1.01 0.09 -1.24 3.52 -1.26 -4.95 118.95 116.11 1r21 s ARG 93 Ca 0.00 -0.87 0.09 0.00 -0.13 0.00 0.00 55.73 54.82 1r21 s ARG 93 Cb 0.00 -1.07 -0.03 0.00 -1.56 0.00 0.00 34.95 32.29 1r21 s ARG 93 CO 0.00 0.26 -0.23 -1.12 -0.81 0.00 0.00 175.30 173.40 1r21 s SER 94 N -1.35 2.83 0.07 -2.12 0.01 -1.26 -0.21 113.70 111.66 1r21 s SER 94 Ca 0.02 -0.66 0.05 0.00 1.31 0.00 0.00 55.95 56.68 1r21 s SER 94 Cb -0.09 -0.19 -0.03 0.00 0.21 0.00 0.00 66.02 65.92 1r21 s SER 94 CO 0.02 0.14 -0.14 -0.36 0.41 0.00 0.00 173.24 173.30 1r21 s PHE 95 N -1.01 1.24 -0.04 2.43 0.40 0.17 -2.63 117.98 118.54 1r21 s PHE 95 Ca 0.09 -0.44 0.06 0.00 -0.60 0.00 0.00 56.93 56.05 1r21 s PHE 95 Cb -0.10 -0.70 -0.02 0.00 0.51 0.00 0.00 43.02 42.71 1r21 s PHE 95 CO 0.04 0.06 -0.22 1.03 0.70 0.00 0.00 175.22 176.83 1r21 s ARG 96 N -1.64 2.36 -0.34 0.44 0.52 0.33 -0.35 118.95 120.27 1r21 s ARG 96 Ca -0.01 -0.85 -0.02 0.00 -0.52 0.00 0.00 55.73 54.34 1r21 s ARG 96 Cb -0.10 -2.19 0.07 0.00 0.52 0.00 0.00 34.95 33.26 1r21 s ARG 96 CO 0.02 0.53 0.08 -0.47 0.02 0.00 0.00 175.30 175.48 1r21 s TYR 97 N -0.52 3.42 -0.22 -0.53 5.04 -1.09 -1.22 117.35 122.22 1r21 s TYR 97 Ca 0.07 -2.14 -0.02 0.00 -2.44 0.00 0.00 57.07 52.54 1r21 s TYR 97 Cb -0.11 -2.57 0.01 0.00 0.35 0.00 0.00 41.96 39.64 1r21 s TYR 97 CO 0.01 -0.87 -0.08 -1.21 -1.34 0.00 0.00 175.55 172.05 1r21 s GLU 98 N 1.19 3.11 -0.50 4.97 2.02 -1.10 -2.38 118.70 126.01 1r21 s GLU 98 Ca 0.01 -0.79 -0.14 0.00 0.02 0.00 0.00 54.97 54.07 1r21 s GLU 98 Cb -0.21 -2.91 0.11 0.00 0.10 0.00 0.00 34.13 31.23 1r21 s GLU 98 CO -0.03 -0.27 0.42 1.21 0.02 0.00 0.00 175.26 176.62 1r21 s ASN 99 N 1.39 6.04 0.00 -0.19 3.84 -1.26 -3.06 114.94 121.70 1r21 s ASN 99 Ca 0.04 -1.67 0.00 0.00 0.21 0.00 0.00 52.86 51.43 1r21 s ASN 99 Cb -0.15 -2.15 0.00 0.00 -0.55 0.00 0.00 41.25 38.41 1r21 s ASN 99 CO -0.06 -0.75 0.18 -0.62 -2.79 0.00 0.00 177.10 173.07