#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r21 s TRP 2 N 0.00 3.19 0.54 2.03 0.52 -1.26 -5.07 118.94 118.89 1r21 s TRP 2 Ca 0.00 -0.07 -0.22 0.00 0.02 0.00 0.00 56.10 55.83 1r21 s TRP 2 Cb 0.00 -2.03 -0.05 0.00 -1.15 0.00 0.00 33.47 30.24 1r21 s TRP 2 CO 0.00 -0.05 1.36 -2.30 0.02 0.00 0.00 176.95 175.98 1r21 n PRO 3 N -1.73 1.73 -3.94 4.98 -0.02 -1.26 -4.99 135.00 129.77 1r21 n PRO 3 Ca -0.01 0.64 -0.32 0.00 -2.02 0.00 0.00 63.50 61.79 1r21 n PRO 3 Cb 0.58 -2.57 -0.14 0.00 -0.02 0.00 0.00 33.50 31.35 1r21 n PRO 3 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 1r21 s THR 4 N -1.28 2.63 -0.02 3.45 2.01 -1.26 -5.07 115.64 116.09 1r21 s THR 4 Ca 0.71 -2.78 0.03 0.00 0.31 0.00 0.00 61.69 59.95 1r21 s THR 4 Cb -0.42 -2.85 -0.00 0.00 0.01 0.00 0.00 72.50 69.24 1r21 s THR 4 CO 0.50 -0.72 -0.09 -0.13 -0.69 0.00 0.00 174.62 173.49 1r21 s ARG 5 N 0.34 0.84 0.02 4.92 0.52 -1.26 -1.88 118.95 122.45 1r21 s ARG 5 Ca 0.14 -0.31 -0.13 0.00 -0.52 0.00 0.00 55.73 54.91 1r21 s ARG 5 Cb -0.22 -0.80 0.02 0.00 0.52 0.00 0.00 34.95 34.46 1r21 s ARG 5 CO -0.04 0.15 0.27 -0.98 0.02 0.00 0.00 175.30 174.72 1r21 s ARG 6 N -0.01 0.72 -0.12 3.54 1.70 -1.11 -4.34 118.95 119.32 1r21 s ARG 6 Ca 0.00 -0.44 -0.00 0.00 -0.47 0.00 0.00 55.73 54.82 1r21 s ARG 6 Cb -0.06 0.31 -0.02 0.00 -0.57 0.00 0.00 34.95 34.61 1r21 s ARG 6 CO -0.00 -0.21 -0.10 -0.51 -1.08 0.00 0.00 175.30 173.39 1r21 s LEU 7 N -1.81 2.89 -0.13 -1.89 1.43 -0.88 -3.11 118.68 115.19 1r21 s LEU 7 Ca -0.08 -0.23 -0.02 0.00 -1.03 0.00 0.00 54.13 52.77 1r21 s LEU 7 Cb -0.03 -1.65 -0.02 0.00 0.03 0.00 0.00 46.19 44.52 1r21 s LEU 7 CO -0.01 0.21 -0.07 -0.69 0.23 0.00 0.00 176.35 176.02 1r21 s VAL 8 N 0.10 3.63 -0.32 -1.59 1.01 -0.99 -0.14 120.40 122.10 1r21 s VAL 8 Ca -0.04 -0.46 -0.11 0.00 0.00 0.00 0.00 61.98 61.36 1r21 s VAL 8 Cb -0.14 -2.55 -0.01 0.00 0.00 0.00 0.00 36.38 33.67 1r21 s VAL 8 CO 0.04 0.52 0.19 -0.89 0.00 0.00 0.00 175.10 174.97 1r21 s THR 9 N 0.12 4.93 0.09 3.92 2.01 -1.17 -1.09 115.64 124.45 1r21 s THR 9 Ca -0.03 -0.32 -0.30 0.00 0.31 0.00 0.00 61.69 61.35 1r21 s THR 9 Cb -0.14 -3.52 -0.05 0.00 0.01 0.00 0.00 72.50 68.79 1r21 s THR 9 CO 0.03 0.03 1.00 -0.63 -0.69 0.00 0.00 174.62 174.36 1r21 s ILE 10 N 1.67 4.47 0.39 1.82 1.01 -1.12 -3.55 121.20 125.89 1r21 s ILE 10 Ca 0.05 1.97 -0.28 0.00 0.00 0.00 0.00 60.65 62.40 1r21 s ILE 10 Cb -0.17 -4.26 -0.11 0.00 0.01 0.00 0.00 42.46 37.93 1r21 s ILE 10 CO 0.08 0.27 1.47 0.29 0.00 0.00 0.00 174.94 177.05 1r21 n LYS 11 N 3.05 2.59 -0.24 2.79 5.02 0.84 -4.52 118.16 127.69 1r21 n LYS 11 Ca 0.04 0.91 -0.05 0.00 -2.02 0.00 0.00 58.31 57.18 1r21 n LYS 11 Cb 0.49 -2.65 0.05 0.00 -0.02 0.00 0.00 35.03 32.89 1r21 n LYS 11 CO 0.00 0.00 0.00 -0.09 -0.52 0.00 0.00 177.40 176.79 1r21 h ARG 12 N 2.82 0.88 -0.02 1.97 2.43 -1.91 -2.84 114.38 117.71 1r21 h ARG 12 Ca -0.51 -0.05 0.00 0.00 -0.81 0.00 0.00 59.98 58.61 1r21 h ARG 12 Cb 1.25 -0.20 0.00 0.00 -0.42 0.00 0.00 29.97 30.60 1r21 h ARG 12 CO 0.63 0.58 -0.30 -1.13 -1.51 0.00 0.00 179.97 178.24 1r21 n SER 13 N -4.62 2.33 0.00 -3.80 3.41 -1.26 -4.99 113.62 104.69 1r21 n SER 13 Ca 0.06 -1.66 0.00 0.00 -0.26 0.00 0.00 58.87 57.00 1r21 n SER 13 Cb 0.02 0.31 0.00 0.00 -0.26 0.00 0.00 64.21 64.28 1r21 n SER 13 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1r21 n GLY 14 N 1.37 5.47 3.20 5.00 0.00 -1.07 -5.18 105.19 113.99 1r21 n GLY 14 Ca 0.11 -1.22 -0.12 0.00 0.00 0.00 0.00 46.02 44.79 1r21 n GLY 14 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1r21 s VAL 15 N 2.74 0.90 0.00 1.61 -7.23 -1.26 -4.36 120.40 112.80 1r21 s VAL 15 Ca 0.00 -1.99 0.00 0.00 -1.81 0.00 0.00 61.98 58.18 1r21 s VAL 15 Cb 0.00 -1.76 0.00 0.00 0.56 0.00 0.00 36.38 35.18 1r21 s VAL 15 CO 0.00 -0.82 0.00 0.47 -0.31 0.00 0.00 175.10 174.44 1r21 n ASP 16 N -0.11 0.00 0.00 4.85 8.00 -1.26 -4.05 116.55 123.98 1r21 n ASP 16 Ca -0.11 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.39 1r21 n ASP 16 Cb 0.61 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.71 1r21 n ASP 16 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1r21 n GLY 17 N 0.00 0.94 3.74 0.44 0.00 -1.23 -0.11 105.19 108.96 1r21 n GLY 17 Ca 0.00 -1.92 -0.40 0.00 0.00 0.00 0.00 46.02 43.70 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 2.03 -2.66 1.61 -0.02 -1.26 -4.73 135.00 129.97 1r21 n PRO 18 Ca 0.00 0.73 -0.21 0.00 -2.02 0.00 0.00 63.50 62.00 1r21 n PRO 18 Cb 0.00 -2.54 0.04 0.00 -0.02 0.00 0.00 33.50 30.98 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 -1.22 2.84 -0.24 6.00 3.76 -1.26 -3.03 115.29 122.15 1r21 s HIS 19 Ca 0.63 -0.04 -0.04 0.00 -0.15 0.00 0.00 55.06 55.46 1r21 s HIS 19 Cb -0.46 -2.73 0.09 0.00 1.11 0.00 0.00 32.58 30.58 1r21 s HIS 19 CO 0.56 -0.86 0.14 0.12 -0.85 0.00 0.00 174.74 173.85 1r21 s PHE 20 N -2.74 0.16 0.60 1.40 5.36 0.81 -4.93 117.98 118.63 1r21 s PHE 20 Ca 0.57 -0.52 -0.16 0.00 -0.96 0.00 0.00 56.93 55.86 1r21 s PHE 20 Cb -0.10 -0.74 -0.03 0.00 -0.34 0.00 0.00 43.02 41.80 1r21 s PHE 20 CO 0.38 -0.70 1.07 -1.25 -1.46 0.00 0.00 175.22 173.27 1r21 s PRO 21 N 2.15 3.22 -1.35 10.12 0.04 -1.26 -2.07 135.00 145.86 1r21 s PRO 21 Ca 0.06 1.29 -0.16 0.00 0.04 0.00 0.00 61.00 62.23 1r21 s PRO 21 Cb -0.16 -2.01 0.07 0.00 0.04 0.00 0.00 34.50 32.43 1r21 s PRO 21 CO -0.24 -0.90 1.90 1.28 0.04 0.00 0.00 177.00 179.09 1r21 n LEU 22 N -2.01 5.66 -0.33 -3.56 7.99 -1.26 -4.73 117.00 118.76 1r21 n LEU 22 Ca 0.09 -4.03 -0.04 0.00 -0.01 0.00 0.00 56.01 52.02 1r21 n LEU 22 Cb 0.52 -1.71 0.09 0.00 -0.11 0.00 0.00 43.42 42.21 1r21 n LEU 22 CO 0.47 0.53 1.18 0.28 -1.51 0.00 0.00 177.39 178.34 1r21 h SER 23 N 6.96 1.09 -3.08 -1.43 0.02 -1.97 -3.43 113.55 111.72 1r21 h SER 23 Ca 0.49 -0.09 -0.63 0.00 -0.84 0.00 0.00 61.79 60.72 1r21 h SER 23 Cb 0.78 -0.28 -0.14 0.00 0.14 0.00 0.00 62.40 62.91 1r21 h SER 23 CO 1.61 0.86 -0.71 -0.76 -1.14 0.00 0.00 176.83 176.69 1r21 s LEU 24 N -9.96 3.07 0.58 5.07 1.43 -1.26 -5.01 118.68 112.60 1r21 s LEU 24 Ca -0.13 -0.49 0.31 0.00 -1.03 0.00 0.00 54.13 52.79 1r21 s LEU 24 Cb 0.17 -1.77 1.79 0.00 0.03 0.00 0.00 46.19 46.40 1r21 s LEU 24 CO 0.82 0.11 2.22 0.77 0.23 0.00 0.00 176.35 180.50 1r21 h SER 25 N 2.99 0.00 -3.14 2.29 4.64 -1.92 -3.40 113.55 115.02 1r21 h SER 25 Ca -0.47 0.00 -0.67 0.00 -0.47 0.00 0.00 61.79 60.18 1r21 h SER 25 Cb 1.20 0.00 -0.34 0.00 -0.31 0.00 0.00 62.40 62.94 1r21 h SER 25 CO 0.55 0.03 -0.87 0.42 -0.87 0.00 0.00 176.83 176.10 1r21 s THR 26 N -4.44 2.05 -0.18 2.95 -4.23 -1.26 -0.15 115.64 110.38 1r21 s THR 26 Ca -0.04 -0.96 -0.13 0.00 -1.18 0.00 0.00 61.69 59.38 1r21 s THR 26 Cb 0.14 -1.83 -0.05 0.00 1.34 0.00 0.00 72.50 72.10 1r21 s THR 26 CO 0.54 0.54 0.24 0.00 -0.54 0.00 0.00 174.62 175.40 1r21 s LEU 28 N 0.45 2.25 -0.00 0.00 2.96 -1.26 0.15 118.68 123.22 1r21 s LEU 28 Ca 0.13 -0.46 -0.00 0.00 -0.22 0.00 0.00 54.13 53.59 1r21 s LEU 28 Cb -0.12 -1.43 -0.04 0.00 0.50 0.00 0.00 46.19 45.09 1r21 s LEU 28 CO 0.02 0.23 0.07 -0.36 -1.32 0.00 0.00 176.35 174.99 1r21 s PHE 29 N -0.07 3.25 0.00 5.38 0.40 0.27 0.12 117.98 127.33 1r21 s PHE 29 Ca -0.05 0.18 0.00 0.00 -0.60 0.00 0.00 56.93 56.46 1r21 s PHE 29 Cb -0.14 -1.72 0.00 0.00 0.51 0.00 0.00 43.02 41.66 1r21 s PHE 29 CO 0.04 0.54 0.00 0.41 0.70 0.00 0.00 175.22 176.91 1r21 n GLY 30 N 1.18 3.62 0.26 4.36 0.00 -1.10 -1.98 105.19 111.53 1r21 n GLY 30 Ca -0.13 -1.49 -0.08 0.00 0.00 0.00 0.00 46.02 44.32 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 0.86 -5.24 1.61 3.08 -1.56 -1.99 114.38 111.14 1r21 h ARG 31 Ca 0.00 -0.16 -0.59 0.00 0.07 0.00 0.00 59.98 59.30 1r21 h ARG 31 Cb 0.00 -0.14 0.10 0.00 0.08 0.00 0.00 29.97 30.01 1r21 h ARG 31 CO 0.00 0.75 -0.46 0.41 -1.07 0.00 0.00 179.97 179.60 1r21 n GLY 32 N -0.79 -1.51 0.30 0.04 0.00 -1.26 -4.64 105.19 97.33 1r21 n GLY 32 Ca 0.03 0.30 -0.03 0.00 0.00 0.00 0.00 46.02 46.32 1r21 n GLY 32 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1r21 h ILE 33 N 0.89 1.23 0.00 -0.61 2.10 -1.94 -1.70 117.51 117.48 1r21 h ILE 33 Ca -0.25 -0.85 0.00 0.00 1.08 0.00 0.00 64.86 64.84 1r21 h ILE 33 Cb 1.26 0.71 0.00 0.00 -1.09 0.00 0.00 36.82 37.70 1r21 h ILE 33 CO 0.50 0.31 0.08 -1.84 -1.08 0.00 0.00 178.15 176.12 1r21 n GLU 34 N -4.26 0.09 -2.49 2.19 0.28 -1.26 -4.59 120.64 110.59 1r21 n GLU 34 Ca 0.04 0.57 -0.42 0.00 -0.16 0.00 0.00 57.16 57.18 1r21 n GLU 34 Cb 0.24 -1.87 -0.03 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 7.30 1.01 -3.21 0.00 3.32 -1.50 -3.18 116.42 120.17 1r21 h ASP 36 Ca -0.35 -0.18 -0.76 0.00 0.02 0.00 0.00 57.03 55.76 1r21 h ASP 36 Cb 1.17 -0.26 -0.32 0.00 0.22 0.00 0.00 39.33 40.14 1r21 h ASP 36 CO 0.86 0.94 0.28 -0.38 -1.72 0.00 0.00 179.24 179.22 1r21 n ILE 37 N -4.26 4.09 -2.03 0.35 2.08 0.33 -4.90 119.36 115.02 1r21 n ILE 37 Ca 0.06 -5.42 -0.41 0.00 0.56 0.00 0.00 62.75 57.53 1r21 n ILE 37 Cb 0.22 -2.36 -0.02 0.00 -0.75 0.00 0.00 39.64 36.73 1r21 n ILE 37 CO 0.00 0.00 0.00 -0.60 0.56 0.00 0.00 176.55 176.51 1r21 s ARG 38 N -1.79 4.28 -0.08 0.38 3.52 -1.20 -2.71 118.95 121.34 1r21 s ARG 38 Ca 0.31 2.27 0.03 0.00 -0.13 0.00 0.00 55.73 58.21 1r21 s ARG 38 Cb -0.03 -3.13 0.01 0.00 -1.56 0.00 0.00 34.95 30.24 1r21 s ARG 38 CO -0.04 -0.42 -0.18 0.42 -0.81 0.00 0.00 175.30 174.27 1r21 s ILE 39 N 0.14 1.56 -1.08 4.11 1.01 -0.75 -4.88 121.20 121.32 1r21 s ILE 39 Ca 0.60 -0.73 -0.10 0.00 0.00 0.00 0.00 60.65 60.42 1r21 s ILE 39 Cb -0.41 -1.38 0.26 0.00 0.01 0.00 0.00 42.46 40.93 1r21 s ILE 39 CO 0.41 0.45 1.10 0.00 0.00 0.00 0.00 174.94 176.90 1r21 s GLN 40 N 0.51 4.10 -0.27 2.79 -2.07 -1.26 -3.41 119.66 120.05 1r21 s GLN 40 Ca -0.17 -3.02 -0.05 0.00 -1.82 0.00 0.00 55.36 50.30 1r21 s GLN 40 Cb -0.17 -4.60 0.14 0.00 -1.09 0.00 0.00 33.01 27.29 1r21 s GLN 40 CO 0.06 -1.31 0.53 -0.51 -1.32 0.00 0.00 175.29 172.74 1r21 s LEU 41 N -0.69 -1.01 0.43 2.60 1.43 -1.26 -5.05 118.68 115.13 1r21 s LEU 41 Ca 0.30 0.97 0.21 0.00 -1.03 0.00 0.00 54.13 54.58 1r21 s LEU 41 Cb -0.09 1.82 1.17 0.00 0.03 0.00 0.00 46.19 49.11 1r21 s LEU 41 CO -0.07 -0.25 1.82 -0.65 0.23 0.00 0.00 176.35 177.42 1r21 h PRO 42 N 8.07 0.32 0.00 1.29 0.11 -2.02 -0.01 132.00 139.77 1r21 h PRO 42 Ca -0.19 -0.02 -0.05 0.00 0.11 0.00 0.00 66.00 65.84 1r21 h PRO 42 Cb 1.13 -0.07 -0.01 0.00 0.11 0.00 0.00 31.00 32.16 1r21 h PRO 42 CO 0.19 0.21 -0.26 -0.39 -0.21 0.00 0.00 178.00 177.54 1r21 h VAL 43 N 0.33 1.00 -3.88 3.15 -1.51 -2.00 -3.43 116.25 109.92 1r21 h VAL 43 Ca 0.53 -0.95 -0.48 0.00 -1.23 0.00 0.00 66.70 64.57 1r21 h VAL 43 Cb 1.46 1.54 -0.01 0.00 -2.13 0.00 0.00 31.29 32.15 1r21 h VAL 43 CO -0.20 0.25 0.37 -0.69 -1.23 0.00 0.00 177.57 176.07 1r21 s VAL 44 N -4.22 4.03 0.66 7.19 1.01 -0.02 -4.98 120.40 124.07 1r21 s VAL 44 Ca -0.03 1.74 -0.08 0.00 0.00 0.00 0.00 61.98 63.61 1r21 s VAL 44 Cb 0.14 -3.98 0.03 0.00 0.00 0.00 0.00 36.38 32.56 1r21 s VAL 44 CO 0.68 0.18 1.00 -0.44 0.00 0.00 0.00 175.10 176.51 1r21 s SER 45 N -1.48 5.27 0.26 3.32 0.01 -1.26 -4.65 113.70 115.17 1r21 s SER 45 Ca 0.50 0.74 -0.03 0.00 1.31 0.00 0.00 55.95 58.47 1r21 s SER 45 Cb -0.21 -1.56 0.34 0.00 0.21 0.00 0.00 66.02 64.80 1r21 s SER 45 CO 0.27 -1.33 1.83 0.11 0.41 0.00 0.00 173.24 174.53 1r21 h LYS 46 N -0.46 0.97 -2.16 12.44 1.57 -1.92 -3.11 116.57 123.90 1r21 h LYS 46 Ca -0.45 -0.17 -0.54 0.00 -1.87 0.00 0.00 60.65 57.62 1r21 h LYS 46 Cb 1.28 -0.16 -0.41 0.00 0.08 0.00 0.00 32.23 33.01 1r21 h LYS 46 CO 0.62 0.81 -0.87 1.04 -0.57 0.00 0.00 179.45 180.47 1r21 n GLN 47 N -4.30 2.30 0.01 3.15 6.02 -1.25 -3.94 117.38 119.37 1r21 n GLN 47 Ca 0.06 -4.25 -0.12 0.00 -0.01 0.00 0.00 57.00 52.68 1r21 n GLN 47 Cb 0.19 -2.02 -0.06 0.00 1.02 0.00 0.00 30.24 29.37 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 2.99 0.07 -3.14 1.08 2.76 -1.34 -3.38 115.15 114.19 1r21 h HIS 48 Ca 0.12 -0.00 -0.10 0.00 -2.20 0.00 0.00 60.37 58.19 1r21 h HIS 48 Cb 0.70 -0.02 -0.18 0.00 1.55 0.00 0.00 27.41 29.45 1r21 h HIS 48 CO 0.68 0.09 -0.24 0.00 -1.30 0.00 0.00 177.93 177.16 1r21 s LYS 50 N -2.00 0.50 -0.36 0.00 2.20 -0.83 0.96 119.74 120.20 1r21 s LYS 50 Ca -0.09 0.08 -0.08 0.00 -0.36 0.00 0.00 55.97 55.53 1r21 s LYS 50 Cb -0.03 -0.76 0.05 0.00 -1.51 0.00 0.00 37.83 35.57 1r21 s LYS 50 CO 0.00 -0.21 0.16 0.42 -0.36 0.00 0.00 175.35 175.36 1r21 s ILE 51 N 1.51 4.04 0.19 5.43 1.01 0.39 0.27 121.20 134.03 1r21 s ILE 51 Ca -0.02 -1.14 -0.25 0.00 0.00 0.00 0.00 60.65 59.23 1r21 s ILE 51 Cb -0.13 -3.32 -0.08 0.00 0.01 0.00 0.00 42.46 38.93 1r21 s ILE 51 CO -0.03 -0.27 0.79 -1.61 0.00 0.00 0.00 174.94 173.83 1r21 s GLU 52 N 1.43 4.55 -0.13 2.79 2.02 0.50 0.71 118.70 130.57 1r21 s GLU 52 Ca 0.00 1.16 -0.02 0.00 0.02 0.00 0.00 54.97 56.13 1r21 s GLU 52 Cb -0.20 -3.19 -0.03 0.00 0.10 0.00 0.00 34.13 30.82 1r21 s GLU 52 CO 0.03 0.53 -0.06 0.42 0.02 0.00 0.00 175.26 176.21 1r21 s ILE 53 N -1.23 3.76 0.53 -1.63 -1.09 0.79 0.16 121.20 122.49 1r21 s ILE 53 Ca 0.38 -0.42 0.05 0.00 -2.23 0.00 0.00 60.65 58.43 1r21 s ILE 53 Cb -0.22 -2.61 0.03 0.00 -1.58 0.00 0.00 42.46 38.08 1r21 s ILE 53 CO 0.26 0.53 0.34 -1.00 -1.23 0.00 0.00 174.94 173.83 1r21 s HIS 54 N 0.03 1.71 0.23 3.97 3.76 0.41 -4.83 115.29 120.55 1r21 s HIS 54 Ca -0.01 -0.84 -0.05 0.00 -0.15 0.00 0.00 55.06 54.01 1r21 s HIS 54 Cb -0.14 -1.88 0.41 0.00 1.11 0.00 0.00 32.58 32.09 1r21 s HIS 54 CO 0.03 -0.35 1.24 0.39 -0.85 0.00 0.00 174.74 175.19 1r21 n GLU 55 N -1.68 -0.07 -0.93 1.40 4.71 -1.26 -2.96 120.64 119.85 1r21 n GLU 55 Ca -0.04 1.22 0.00 0.00 -0.01 0.00 0.00 57.16 58.34 1r21 n GLU 55 Cb 0.65 -1.85 -0.00 0.00 -1.01 0.00 0.00 31.44 29.22 1r21 n GLU 55 CO 0.00 0.00 0.00 1.04 0.09 0.00 0.00 177.13 178.26 1r21 n GLN 56 N -5.25 0.00 -3.93 3.49 6.02 -1.26 -5.01 117.38 111.44 1r21 n GLN 56 Ca 0.14 -1.19 -0.10 0.00 -0.01 0.00 0.00 57.00 55.84 1r21 n GLN 56 Cb 0.44 -0.08 -0.11 0.00 1.02 0.00 0.00 30.24 31.51 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 0.27 -0.15 -1.09 2.02 -1.16 -5.07 118.70 113.52 1r21 s GLU 57 Ca 0.12 -0.41 -0.03 0.00 0.02 0.00 0.00 54.97 54.66 1r21 s GLU 57 Cb 0.13 0.10 -0.03 0.00 0.10 0.00 0.00 34.13 34.44 1r21 s GLU 57 CO -0.06 -0.05 -0.04 0.00 0.02 0.00 0.00 175.26 175.13 1r21 s ALA 58 N -1.08 2.98 -0.15 5.21 0.00 -1.26 0.15 121.76 127.62 1r21 s ALA 58 Ca -0.12 -0.82 0.02 0.00 0.00 0.00 0.00 51.96 51.04 1r21 s ALA 58 Cb -0.07 -1.54 0.01 0.00 0.00 0.00 0.00 23.12 21.52 1r21 s ALA 58 CO -0.00 0.22 -0.21 0.42 0.00 0.00 0.00 175.76 176.18 1r21 s ILE 59 N 0.36 2.11 0.34 0.00 -1.09 0.41 -2.57 121.20 120.77 1r21 s ILE 59 Ca -0.05 -0.96 -0.25 0.00 -2.23 0.00 0.00 60.65 57.17 1r21 s ILE 59 Cb -0.14 -1.85 -0.10 0.00 -1.58 0.00 0.00 42.46 38.78 1r21 s ILE 59 CO 0.03 0.54 0.94 -0.22 -1.23 0.00 0.00 174.94 175.00 1r21 s LEU 60 N 0.89 4.26 -0.41 2.97 0.20 -0.90 0.19 118.68 125.87 1r21 s LEU 60 Ca -0.05 1.79 0.04 0.00 0.69 0.00 0.00 54.13 56.61 1r21 s LEU 60 Cb -0.15 -4.10 0.18 0.00 -0.43 0.00 0.00 46.19 41.69 1r21 s LEU 60 CO -0.03 -0.12 0.36 1.41 -0.29 0.00 0.00 176.35 177.68 1r21 n HIS 61 N 0.34 -0.82 -2.23 5.38 8.25 0.76 -2.73 115.22 124.17 1r21 n HIS 61 Ca 0.03 -3.34 -0.40 0.00 -0.26 0.00 0.00 57.72 53.75 1r21 n HIS 61 Cb 0.51 0.20 -0.02 0.00 1.12 0.00 0.00 29.99 31.79 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 -0.09 6.70 -0.08 0.41 3.84 -1.26 -1.97 114.94 122.49 1r21 s ASN 62 Ca 0.33 2.49 0.02 0.00 0.21 0.00 0.00 52.86 55.91 1r21 s ASN 62 Cb 0.05 -2.63 -0.06 0.00 -0.55 0.00 0.00 41.25 38.06 1r21 s ASN 62 CO -0.19 -0.56 -0.05 0.49 -2.79 0.00 0.00 177.10 174.00 1r21 n PHE 63 N 0.51 0.00 -1.87 0.43 3.01 -1.04 -4.73 117.46 113.76 1r21 n PHE 63 Ca 0.02 0.00 -0.41 0.00 1.01 0.00 0.00 57.45 58.06 1r21 n PHE 63 Cb 0.44 -0.32 -0.02 0.00 -0.01 0.00 0.00 39.48 39.57 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 -4.56 6.48 -0.23 4.37 0.01 -1.22 -4.94 113.70 113.61 1r21 s SER 64 Ca -0.09 2.85 -0.12 0.00 1.31 0.00 0.00 55.95 59.90 1r21 s SER 64 Cb 0.03 -2.63 -0.10 0.00 0.21 0.00 0.00 66.02 63.52 1r21 s SER 64 CO 0.21 -0.83 -0.30 -1.20 0.41 0.00 0.00 173.24 171.53 1r21 n SER 65 N 2.09 1.65 -0.19 2.44 7.64 -1.26 -3.89 113.62 122.11 1r21 n SER 65 Ca 0.07 0.29 -0.09 0.00 1.01 0.00 0.00 58.87 60.14 1r21 n SER 65 Cb 0.39 -0.69 0.01 0.00 -1.01 0.00 0.00 64.21 62.91 1r21 n SER 65 CO 0.00 0.00 0.00 0.71 -3.01 0.00 0.00 175.04 172.74 1r21 h THR 66 N -0.84 1.26 -2.84 0.44 1.35 -2.03 -3.35 112.91 106.90 1r21 h THR 66 Ca -0.58 -1.06 -0.61 0.00 -0.55 0.00 0.00 66.41 63.61 1r21 h THR 66 Cb 1.50 0.90 -0.41 0.00 -1.73 0.00 0.00 68.15 68.41 1r21 h THR 66 CO -0.35 0.38 -0.71 0.54 -0.25 0.00 0.00 175.52 175.13 1r21 s ASN 67 N -6.39 3.69 0.40 5.36 4.22 -1.26 -5.11 114.94 115.86 1r21 s ASN 67 Ca -0.12 -3.60 -0.24 0.00 -2.14 0.00 0.00 52.86 46.76 1r21 s ASN 67 Cb 0.12 -1.23 -0.09 0.00 1.28 0.00 0.00 41.25 41.32 1r21 s ASN 67 CO 0.83 -0.11 1.03 -2.16 -2.04 0.00 0.00 177.10 174.64 1r21 s PRO 68 N -0.96 4.18 1.10 3.55 0.04 -1.25 -4.67 135.00 136.99 1r21 s PRO 68 Ca 0.28 1.43 -0.12 0.00 0.04 0.00 0.00 61.00 62.63 1r21 s PRO 68 Cb -0.02 -2.49 0.25 0.00 0.04 0.00 0.00 34.50 32.28 1r21 s PRO 68 CO -0.18 -0.11 1.06 0.99 0.04 0.00 0.00 177.00 178.80 1r21 s THR 69 N -1.74 2.06 0.04 1.26 2.01 -1.26 -4.75 115.64 113.25 1r21 s THR 69 Ca 0.58 0.02 0.03 0.00 0.31 0.00 0.00 61.69 62.63 1r21 s THR 69 Cb -0.20 -2.09 -0.02 0.00 0.01 0.00 0.00 72.50 70.20 1r21 s THR 69 CO 0.25 -0.02 -0.09 -1.10 -0.69 0.00 0.00 174.62 172.96 1r21 s GLN 70 N -4.53 0.60 -0.08 4.92 -0.21 0.22 -2.35 119.66 118.22 1r21 s GLN 70 Ca 0.68 -0.72 0.02 0.00 0.02 0.00 0.00 55.36 55.36 1r21 s GLN 70 Cb -0.24 -0.45 0.01 0.00 1.00 0.00 0.00 33.01 33.33 1r21 s GLN 70 CO 0.63 0.10 -0.13 0.08 -2.12 0.00 0.00 175.29 173.84 1r21 s VAL 71 N -1.16 1.29 -0.87 1.09 1.01 0.93 0.19 120.40 122.88 1r21 s VAL 71 Ca -0.06 -0.54 0.00 0.00 0.00 0.00 0.00 61.98 61.38 1r21 s VAL 71 Cb -0.09 -1.18 0.00 0.00 0.00 0.00 0.00 36.38 35.11 1r21 s VAL 71 CO 0.01 0.39 0.00 0.59 0.00 0.00 0.00 175.10 176.09 1r21 n ASN 72 N 4.01 -3.26 0.00 3.32 3.02 -0.45 0.22 115.26 122.12 1r21 n ASN 72 Ca -0.20 0.25 0.00 0.00 -0.03 0.00 0.00 54.58 54.60 1r21 n ASN 72 Cb 0.51 -2.83 0.00 0.00 -0.61 0.00 0.00 39.78 36.85 1r21 n ASN 72 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1r21 n GLY 73 N -0.69 0.53 3.53 7.41 0.00 -1.26 -5.03 105.19 109.68 1r21 n GLY 73 Ca -0.12 -0.21 -0.34 0.00 0.00 0.00 0.00 46.02 45.35 1r21 n GLY 73 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1r21 s SER 74 N -2.19 5.03 0.47 1.61 0.15 0.59 -5.09 113.70 114.27 1r21 s SER 74 Ca 0.00 -0.08 -0.23 0.00 0.70 0.00 0.00 55.95 56.34 1r21 s SER 74 Cb 0.00 -1.84 -0.07 0.00 -1.71 0.00 0.00 66.02 62.41 1r21 s SER 74 CO 0.00 0.16 1.24 -0.69 1.20 0.00 0.00 173.24 175.16 1r21 s VAL 75 N 0.42 2.73 -0.49 4.45 1.01 -1.26 -0.05 120.40 127.20 1r21 s VAL 75 Ca -0.02 0.57 -0.12 0.00 0.00 0.00 0.00 61.98 62.42 1r21 s VAL 75 Cb -0.14 -3.30 0.12 0.00 0.00 0.00 0.00 36.38 33.07 1r21 s VAL 75 CO 0.02 0.01 0.40 -0.63 0.00 0.00 0.00 175.10 174.90 1r21 s ILE 76 N -1.42 4.56 0.25 2.22 1.01 -0.99 -4.84 121.20 121.99 1r21 s ILE 76 Ca 0.64 -1.69 0.03 0.00 0.00 0.00 0.00 60.65 59.64 1r21 s ILE 76 Cb -0.34 -3.97 -0.00 0.00 0.01 0.00 0.00 42.46 38.16 1r21 s ILE 76 CO 0.41 -0.81 1.62 0.44 0.00 0.00 0.00 174.94 176.60 1r21 h ASP 77 N 8.60 0.36 -5.20 3.58 3.32 -1.93 -3.43 116.42 121.72 1r21 h ASP 77 Ca -0.24 -0.17 -0.08 0.00 0.02 0.00 0.00 57.03 56.56 1r21 h ASP 77 Cb 1.08 -0.10 -0.05 0.00 0.22 0.00 0.00 39.33 40.48 1r21 h ASP 77 CO 0.92 0.78 0.04 -1.61 -1.72 0.00 0.00 179.24 177.65 1r21 s GLU 78 N -4.03 1.88 0.20 3.56 2.02 -1.26 -5.07 118.70 116.00 1r21 s GLU 78 Ca -0.05 -1.38 -0.32 0.00 0.02 0.00 0.00 54.97 53.23 1r21 s GLU 78 Cb 0.13 0.53 -0.14 0.00 0.10 0.00 0.00 34.13 34.75 1r21 s GLU 78 CO 0.80 -0.83 1.34 -2.30 0.02 0.00 0.00 175.26 174.29 1r21 n PRO 79 N -0.48 1.71 -4.18 0.39 -0.02 -1.26 -4.78 135.00 126.37 1r21 n PRO 79 Ca -0.03 0.61 -0.11 0.00 -2.02 0.00 0.00 63.50 61.94 1r21 n PRO 79 Cb 0.61 -2.23 -0.10 0.00 -0.02 0.00 0.00 33.50 31.76 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 0.05 0.71 0.28 -1.45 -7.23 -1.11 -4.99 120.40 106.67 1r21 s VAL 80 Ca 0.72 -1.95 -0.28 0.00 -1.81 0.00 0.00 61.98 58.67 1r21 s VAL 80 Cb -0.74 -1.74 -0.09 0.00 0.56 0.00 0.00 36.38 34.36 1r21 s VAL 80 CO 0.49 -0.82 0.94 -0.60 -0.31 0.00 0.00 175.10 174.80 1r21 s ARG 81 N -3.84 4.71 -0.02 4.82 3.52 -1.26 -2.12 118.95 124.76 1r21 s ARG 81 Ca 0.14 1.40 0.01 0.00 -0.13 0.00 0.00 55.73 57.14 1r21 s ARG 81 Cb 0.05 -3.04 -0.03 0.00 -1.56 0.00 0.00 34.95 30.37 1r21 s ARG 81 CO -0.03 0.40 -0.02 -0.51 -0.81 0.00 0.00 175.30 174.33 1r21 s LEU 82 N -1.62 3.43 0.33 -0.88 1.43 -1.06 -4.93 118.68 115.38 1r21 s LEU 82 Ca 0.45 -0.01 0.07 0.00 -1.03 0.00 0.00 54.13 53.62 1r21 s LEU 82 Cb -0.22 -1.92 -0.03 0.00 0.03 0.00 0.00 46.19 44.05 1r21 s LEU 82 CO 0.28 0.30 0.29 -1.59 0.23 0.00 0.00 176.35 175.86 1r21 s LYS 83 N -1.37 2.76 0.25 1.70 -2.85 -1.26 -4.53 119.74 114.44 1r21 s LYS 83 Ca 0.18 -1.26 -0.30 0.00 -1.00 0.00 0.00 55.97 53.59 1r21 s LYS 83 Cb -0.11 -2.50 -0.10 0.00 -2.06 0.00 0.00 37.83 33.06 1r21 s LYS 83 CO 0.08 0.13 1.42 -1.58 0.10 0.00 0.00 175.35 175.50 1r21 s HIS 84 N -2.28 3.03 0.00 1.78 5.65 -1.26 -1.92 115.29 120.29 1r21 s HIS 84 Ca 0.40 1.07 0.00 0.00 0.25 0.00 0.00 55.06 56.78 1r21 s HIS 84 Cb -0.06 -3.80 0.00 0.00 -1.18 0.00 0.00 32.58 27.54 1r21 s HIS 84 CO 0.27 -2.56 0.00 0.41 -0.65 0.00 0.00 174.74 172.21 1r21 n GLY 85 N 2.09 1.16 3.75 1.59 0.00 -0.01 -5.00 105.19 108.78 1r21 n GLY 85 Ca 0.06 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.72 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 -3.10 5.28 -0.10 1.61 2.15 -0.81 -4.80 116.67 116.91 1r21 s ASP 86 Ca 0.00 2.46 0.03 0.00 0.43 0.00 0.00 52.55 55.47 1r21 s ASP 86 Cb 0.00 -2.61 -0.01 0.00 -0.30 0.00 0.00 42.92 40.01 1r21 s ASP 86 CO 0.00 -1.53 -0.21 -0.69 -0.17 0.00 0.00 175.17 172.57 1r21 s VAL 87 N -1.52 2.37 -0.13 1.11 1.01 -1.26 -2.04 120.40 119.93 1r21 s VAL 87 Ca 0.75 -0.91 -0.03 0.00 0.00 0.00 0.00 61.98 61.79 1r21 s VAL 87 Cb -0.32 -1.93 -0.03 0.00 0.00 0.00 0.00 36.38 34.10 1r21 s VAL 87 CO 0.36 0.55 -0.03 -0.63 0.00 0.00 0.00 175.10 175.35 1r21 s ILE 88 N 0.28 4.00 -0.10 2.22 1.01 0.17 -1.34 121.20 127.43 1r21 s ILE 88 Ca -0.15 -0.33 0.00 0.00 0.00 0.00 0.00 60.65 60.17 1r21 s ILE 88 Cb -0.17 -2.73 0.02 0.00 0.01 0.00 0.00 42.46 39.60 1r21 s ILE 88 CO 0.07 0.52 -0.08 -0.89 0.00 0.00 0.00 174.94 174.57 1r21 s THR 89 N -0.01 0.99 0.00 2.92 2.01 0.50 0.90 115.64 122.95 1r21 s THR 89 Ca 0.01 -0.30 0.00 0.00 0.31 0.00 0.00 61.69 61.71 1r21 s THR 89 Cb -0.13 -0.99 0.00 0.00 0.01 0.00 0.00 72.50 71.38 1r21 s THR 89 CO 0.02 0.35 0.00 -0.38 -0.69 0.00 0.00 174.62 173.93 1r21 n ILE 90 N 4.67 0.00 -0.17 1.82 5.41 0.18 0.69 119.36 131.96 1r21 n ILE 90 Ca -0.15 0.00 -0.08 0.00 1.00 0.00 0.00 62.75 63.52 1r21 n ILE 90 Cb 0.50 -0.62 0.01 0.00 -0.71 0.00 0.00 39.64 38.82 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 1.20 0.00 1.39 2.04 -1.90 -3.37 117.51 116.87 1r21 h ILE 91 Ca 0.00 -0.60 0.00 0.00 1.00 0.00 0.00 64.86 65.26 1r21 h ILE 91 Cb 0.00 0.70 0.00 0.00 -0.74 0.00 0.00 36.82 36.78 1r21 h ILE 91 CO 0.00 0.23 -0.32 0.47 0.00 0.00 0.00 178.15 178.53 1r21 n ASP 92 N -4.59 0.00 -4.13 1.72 8.00 -1.26 -5.10 116.55 111.19 1r21 n ASP 92 Ca 0.01 -1.64 -0.20 0.00 0.71 0.00 0.00 54.79 53.67 1r21 n ASP 92 Cb 0.14 -0.13 -0.13 0.00 -0.02 0.00 0.00 41.12 40.97 1r21 n ASP 92 CO 0.00 0.00 0.00 -0.13 -0.39 0.00 0.00 177.20 176.68 1r21 s ARG 93 N 0.00 0.94 -0.02 -1.24 1.81 -1.26 -4.82 118.95 114.36 1r21 s ARG 93 Ca 0.00 -0.71 0.06 0.00 -1.72 0.00 0.00 55.73 53.35 1r21 s ARG 93 Cb 0.00 -0.93 -0.01 0.00 -0.45 0.00 0.00 34.95 33.55 1r21 s ARG 93 CO 0.00 0.23 -0.18 -1.12 -0.68 0.00 0.00 175.30 173.55 1r21 s SER 94 N -1.03 2.15 0.12 0.23 0.01 -1.26 0.47 113.70 114.39 1r21 s SER 94 Ca 0.02 -0.33 0.09 0.00 1.31 0.00 0.00 55.95 57.03 1r21 s SER 94 Cb -0.07 -0.26 -0.04 0.00 0.21 0.00 0.00 66.02 65.86 1r21 s SER 94 CO 0.01 0.22 -0.22 -0.36 0.41 0.00 0.00 173.24 173.30 1r21 s PHE 95 N -0.41 1.93 -0.08 2.43 0.40 0.26 -2.80 117.98 119.71 1r21 s PHE 95 Ca 0.07 -0.41 0.03 0.00 -0.60 0.00 0.00 56.93 56.01 1r21 s PHE 95 Cb -0.07 -1.04 -0.02 0.00 0.51 0.00 0.00 43.02 42.40 1r21 s PHE 95 CO -0.01 0.26 -0.17 1.03 0.70 0.00 0.00 175.22 177.03 1r21 s ARG 96 N -2.06 2.85 -0.33 0.44 0.52 -0.25 -0.66 118.95 119.47 1r21 s ARG 96 Ca 0.10 -0.76 0.00 0.00 -0.52 0.00 0.00 55.73 54.55 1r21 s ARG 96 Cb -0.09 -2.40 0.08 0.00 0.52 0.00 0.00 34.95 33.05 1r21 s ARG 96 CO 0.05 0.39 0.04 -0.47 0.02 0.00 0.00 175.30 175.34 1r21 s TYR 97 N -0.14 3.49 -0.07 -0.53 5.04 -0.86 -2.35 117.35 121.93 1r21 s TYR 97 Ca -0.02 -2.40 0.04 0.00 -2.44 0.00 0.00 57.07 52.25 1r21 s TYR 97 Cb -0.14 -2.58 -0.00 0.00 0.35 0.00 0.00 41.96 39.59 1r21 s TYR 97 CO 0.04 -0.90 -0.19 -2.00 -1.34 0.00 0.00 175.55 171.15 1r21 s GLU 98 N 1.10 2.26 -0.35 4.97 2.12 -1.18 -0.83 118.70 126.79 1r21 s GLU 98 Ca 0.02 -0.70 -0.01 0.00 0.36 0.00 0.00 54.97 54.64 1r21 s GLU 98 Cb -0.20 -1.84 0.08 0.00 0.26 0.00 0.00 34.13 32.43 1r21 s GLU 98 CO -0.04 0.20 0.09 1.21 -0.54 0.00 0.00 175.26 176.18 1r21 s ASN 99 N 0.22 5.00 0.00 -1.70 3.84 -1.26 -2.77 114.94 118.27 1r21 s ASN 99 Ca -0.10 -1.73 0.29 0.00 0.21 0.00 0.00 52.86 51.53 1r21 s ASN 99 Cb -0.15 -1.74 1.18 0.00 -0.55 0.00 0.00 41.25 39.99 1r21 s ASN 99 CO 0.05 -0.39 1.82 1.21 -2.79 0.00 0.00 177.10 176.99