#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 -2.23 -2.03 2.03 4.27 -1.26 -5.15 117.44 113.07 1r21 n TRP 2 Ca 0.00 -2.34 -0.38 0.00 -3.89 0.00 0.00 57.50 50.89 1r21 n TRP 2 Cb 0.00 1.28 0.01 0.00 -1.36 0.00 0.00 31.31 31.24 1r21 n TRP 2 CO 0.00 0.00 0.00 -1.25 -2.29 0.00 0.00 177.69 174.15 1r21 s PRO 3 N -0.24 3.62 -0.04 -2.67 0.04 -1.26 -5.04 135.00 129.40 1r21 s PRO 3 Ca 0.25 2.05 0.02 0.00 0.04 0.00 0.00 61.00 63.36 1r21 s PRO 3 Cb 0.33 -2.47 0.01 0.00 0.04 0.00 0.00 34.50 32.41 1r21 s PRO 3 CO -0.06 -0.75 -0.09 0.99 0.04 0.00 0.00 177.00 177.13 1r21 s THR 4 N -1.38 0.86 0.05 1.26 2.01 -1.26 -5.02 115.64 112.16 1r21 s THR 4 Ca 0.64 -0.37 -0.30 0.00 0.31 0.00 0.00 61.69 61.98 1r21 s THR 4 Cb -0.36 -0.79 -0.04 0.00 0.01 0.00 0.00 72.50 71.32 1r21 s THR 4 CO 0.44 0.28 0.96 -0.13 -0.69 0.00 0.00 174.62 175.47 1r21 s ARG 5 N 0.45 4.62 -0.01 4.92 0.52 -1.26 -4.20 118.95 123.99 1r21 s ARG 5 Ca -0.08 1.41 -0.05 0.00 -0.52 0.00 0.00 55.73 56.48 1r21 s ARG 5 Cb -0.12 -3.42 0.00 0.00 0.52 0.00 0.00 34.95 31.94 1r21 s ARG 5 CO 0.01 0.08 0.11 -0.98 0.02 0.00 0.00 175.30 174.55 1r21 s ARG 6 N 0.51 0.34 -0.14 3.54 1.70 -1.10 -3.77 118.95 120.04 1r21 s ARG 6 Ca 0.49 -0.21 -0.02 0.00 -0.47 0.00 0.00 55.73 55.52 1r21 s ARG 6 Cb -0.22 0.14 -0.03 0.00 -0.57 0.00 0.00 34.95 34.28 1r21 s ARG 6 CO 0.28 -0.07 -0.06 -0.51 -1.08 0.00 0.00 175.30 173.87 1r21 s LEU 7 N -0.84 3.15 -0.09 -1.89 1.43 -1.00 -2.44 118.68 116.99 1r21 s LEU 7 Ca -0.09 -0.14 0.03 0.00 -1.03 0.00 0.00 54.13 52.89 1r21 s LEU 7 Cb -0.05 -1.74 -0.01 0.00 0.03 0.00 0.00 46.19 44.41 1r21 s LEU 7 CO 0.01 0.20 -0.18 -0.69 0.23 0.00 0.00 176.35 175.92 1r21 s VAL 8 N 0.17 2.63 -0.23 -1.59 1.01 0.06 0.25 120.40 122.70 1r21 s VAL 8 Ca -0.03 -0.84 -0.07 0.00 0.00 0.00 0.00 61.98 61.04 1r21 s VAL 8 Cb -0.14 -2.04 -0.03 0.00 0.00 0.00 0.00 36.38 34.16 1r21 s VAL 8 CO 0.03 0.55 0.07 -0.89 0.00 0.00 0.00 175.10 174.87 1r21 s THR 9 N 0.02 4.48 -0.31 3.92 2.01 -1.00 0.15 115.64 124.91 1r21 s THR 9 Ca -0.06 -0.12 -0.29 0.00 0.31 0.00 0.00 61.69 61.52 1r21 s THR 9 Cb -0.15 -3.08 0.01 0.00 0.01 0.00 0.00 72.50 69.30 1r21 s THR 9 CO 0.05 0.37 1.20 -0.63 -0.69 0.00 0.00 174.62 174.92 1r21 s ILE 10 N 1.29 4.29 0.19 1.82 1.01 -1.10 -3.24 121.20 125.46 1r21 s ILE 10 Ca 0.05 1.46 -0.10 0.00 0.00 0.00 0.00 60.65 62.06 1r21 s ILE 10 Cb -0.15 -4.28 0.10 0.00 0.01 0.00 0.00 42.46 38.14 1r21 s ILE 10 CO 0.04 -0.50 1.71 0.50 0.00 0.00 0.00 174.94 176.69 1r21 h LYS 11 N 8.80 1.04 -3.54 2.79 3.64 -1.85 -3.41 116.57 124.04 1r21 h LYS 11 Ca -0.24 -0.24 -0.16 0.00 -1.27 0.00 0.00 60.65 58.74 1r21 h LYS 11 Cb 1.08 -0.14 -0.23 0.00 -0.41 0.00 0.00 32.23 32.53 1r21 h LYS 11 CO 1.04 0.92 -0.54 0.50 -2.27 0.00 0.00 179.45 179.09 1r21 s ARG 12 N -5.37 0.35 0.28 1.90 3.52 -1.26 -5.06 118.95 113.32 1r21 s ARG 12 Ca -0.12 -0.24 -0.30 0.00 -0.13 0.00 0.00 55.73 54.94 1r21 s ARG 12 Cb 0.14 0.15 -0.11 0.00 -1.56 0.00 0.00 34.95 33.56 1r21 s ARG 12 CO 0.83 -0.08 1.59 -1.12 -0.81 0.00 0.00 175.30 175.71 1r21 s SER 13 N -0.92 6.40 0.00 -2.12 0.01 -1.26 -1.94 113.70 113.87 1r21 s SER 13 Ca -0.10 2.91 0.00 0.00 1.31 0.00 0.00 55.95 60.07 1r21 s SER 13 Cb -0.06 -2.63 0.00 0.00 0.21 0.00 0.00 66.02 63.54 1r21 s SER 13 CO 0.01 -0.90 0.00 0.61 0.41 0.00 0.00 173.24 173.37 1r21 n GLY 14 N 2.29 2.48 3.04 3.44 0.00 -1.26 -5.03 105.19 110.14 1r21 n GLY 14 Ca 0.08 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.91 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 -2.48 0.81 0.27 1.61 -7.23 -0.82 -5.13 120.40 107.43 1r21 s VAL 15 Ca 0.00 -0.44 -0.29 0.00 -1.81 0.00 0.00 61.98 59.44 1r21 s VAL 15 Cb 0.00 -0.68 -0.09 0.00 0.56 0.00 0.00 36.38 36.17 1r21 s VAL 15 CO 0.00 0.23 1.10 -1.81 -0.31 0.00 0.00 175.10 174.31 1r21 s ASP 16 N -0.22 7.26 0.00 4.85 1.01 -1.26 -4.09 116.67 124.22 1r21 s ASP 16 Ca 0.04 2.26 0.00 0.00 0.71 0.00 0.00 52.55 55.56 1r21 s ASP 16 Cb -0.04 -2.62 0.00 0.00 1.01 0.00 0.00 42.92 41.26 1r21 s ASP 16 CO -0.00 -0.16 0.00 0.61 0.21 0.00 0.00 175.17 175.83 1r21 n GLY 17 N 1.28 4.27 3.73 0.21 0.00 -1.20 -4.73 105.19 108.75 1r21 n GLY 17 Ca -0.01 -2.09 -0.37 0.00 0.00 0.00 0.00 46.02 43.55 1r21 n GLY 17 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 1r21 s PRO 18 N 0.26 2.53 0.55 1.61 0.02 -1.23 -4.70 135.00 134.04 1r21 s PRO 18 Ca 0.00 2.08 0.05 0.00 0.02 0.00 0.00 61.00 63.15 1r21 s PRO 18 Cb 0.00 -1.84 0.06 0.00 0.02 0.00 0.00 34.50 32.74 1r21 s PRO 18 CO 0.00 -1.62 0.76 -1.01 -0.33 0.00 0.00 177.00 174.80 1r21 s HIS 19 N -1.38 2.21 -0.34 6.54 3.76 -1.26 -2.37 115.29 122.45 1r21 s HIS 19 Ca 0.83 -0.37 -0.00 0.00 -0.15 0.00 0.00 55.06 55.37 1r21 s HIS 19 Cb -0.38 -2.54 0.13 0.00 1.11 0.00 0.00 32.58 30.90 1r21 s HIS 19 CO 0.40 -0.98 0.23 0.12 -0.85 0.00 0.00 174.74 173.67 1r21 s PHE 20 N -2.69 0.32 0.58 1.40 5.36 0.14 -4.87 117.98 118.22 1r21 s PHE 20 Ca 0.60 -1.17 -0.20 0.00 -0.96 0.00 0.00 56.93 55.19 1r21 s PHE 20 Cb -0.08 -0.77 -0.04 0.00 -0.34 0.00 0.00 43.02 41.79 1r21 s PHE 20 CO 0.38 -0.87 1.21 -2.30 -1.46 0.00 0.00 175.22 172.18 1r21 n PRO 21 N 4.45 1.29 -3.82 10.12 -0.02 -1.26 -2.39 135.00 143.37 1r21 n PRO 21 Ca 0.07 0.49 -0.36 0.00 -2.02 0.00 0.00 63.50 61.67 1r21 n PRO 21 Cb 0.40 -2.42 -0.13 0.00 -0.02 0.00 0.00 33.50 31.34 1r21 n PRO 21 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 1r21 s LEU 22 N -3.13 3.31 -0.01 2.45 1.43 -1.25 -4.89 118.68 116.59 1r21 s LEU 22 Ca 0.75 -0.24 0.08 0.00 -1.03 0.00 0.00 54.13 53.69 1r21 s LEU 22 Cb -0.41 -1.87 -0.13 0.00 0.03 0.00 0.00 46.19 43.81 1r21 s LEU 22 CO 0.46 -0.02 0.17 -1.54 0.23 0.00 0.00 176.35 175.66 1r21 n SER 23 N 4.82 3.14 -4.47 2.29 3.41 -1.26 -4.94 113.62 116.60 1r21 n SER 23 Ca -0.17 0.00 -0.33 0.00 -0.26 0.00 0.00 58.87 58.11 1r21 n SER 23 Cb 0.51 1.34 -0.13 0.00 -0.26 0.00 0.00 64.21 65.68 1r21 n SER 23 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 1r21 s LEU 24 N -3.61 2.94 0.37 1.04 1.02 -1.26 -4.99 118.68 114.19 1r21 s LEU 24 Ca -0.03 -0.18 0.27 0.00 0.02 0.00 0.00 54.13 54.21 1r21 s LEU 24 Cb 0.05 -1.65 1.27 0.00 0.02 0.00 0.00 46.19 45.88 1r21 s LEU 24 CO 0.34 0.26 1.81 0.77 0.02 0.00 0.00 176.35 179.54 1r21 h SER 25 N 6.02 0.00 -3.78 2.29 4.64 -1.94 -3.38 113.55 117.40 1r21 h SER 25 Ca -0.37 0.00 -0.68 0.00 -0.47 0.00 0.00 61.79 60.27 1r21 h SER 25 Cb 1.18 0.00 -0.34 0.00 -0.31 0.00 0.00 62.40 62.93 1r21 h SER 25 CO 0.55 0.00 -0.72 0.42 -0.87 0.00 0.00 176.83 176.21 1r21 s THR 26 N -3.55 2.79 -0.18 2.95 -4.23 -1.26 0.26 115.64 112.42 1r21 s THR 26 Ca 0.00 -1.51 -0.08 0.00 -1.18 0.00 0.00 61.69 58.92 1r21 s THR 26 Cb 0.09 -2.65 -0.04 0.00 1.34 0.00 0.00 72.50 71.23 1r21 s THR 26 CO 0.34 -0.14 0.10 0.00 -0.54 0.00 0.00 174.62 174.38 1r21 s LEU 28 N 0.22 2.26 0.02 0.00 0.20 -1.26 0.17 118.68 120.29 1r21 s LEU 28 Ca 0.06 -0.67 0.04 0.00 0.69 0.00 0.00 54.13 54.26 1r21 s LEU 28 Cb -0.12 -1.11 -0.03 0.00 -0.43 0.00 0.00 46.19 44.50 1r21 s LEU 28 CO -0.01 0.16 -0.09 -0.36 -0.29 0.00 0.00 176.35 175.77 1r21 s PHE 29 N -0.99 2.83 0.00 5.38 0.40 0.20 0.11 117.98 125.91 1r21 s PHE 29 Ca 0.11 -0.08 0.00 0.00 -0.60 0.00 0.00 56.93 56.35 1r21 s PHE 29 Cb -0.10 -1.57 0.00 0.00 0.51 0.00 0.00 43.02 41.86 1r21 s PHE 29 CO 0.04 0.36 0.00 0.41 0.70 0.00 0.00 175.22 176.73 1r21 n GLY 30 N 1.49 3.09 0.28 4.36 0.00 -1.05 -2.14 105.19 111.22 1r21 n GLY 30 Ca -0.15 -1.60 -0.03 0.00 0.00 0.00 0.00 46.02 44.24 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 0.70 -6.47 1.61 3.08 -1.64 -1.76 114.38 109.90 1r21 h ARG 31 Ca 0.00 -0.17 -0.59 0.00 0.07 0.00 0.00 59.98 59.29 1r21 h ARG 31 Cb 0.00 -0.09 0.15 0.00 0.08 0.00 0.00 29.97 30.11 1r21 h ARG 31 CO 0.00 0.70 -0.28 0.41 -1.07 0.00 0.00 179.97 179.73 1r21 n GLY 32 N -0.75 -1.23 0.30 0.04 0.00 -1.26 -4.69 105.19 97.59 1r21 n GLY 32 Ca 0.02 -0.03 -0.10 0.00 0.00 0.00 0.00 46.02 45.91 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 0.69 1.27 0.00 -0.61 -0.00 -1.96 -2.17 117.51 114.73 1r21 h ILE 33 Ca -0.43 -1.23 0.00 0.00 -0.00 0.00 0.00 64.86 63.20 1r21 h ILE 33 Cb 1.39 0.88 0.00 0.00 -0.00 0.00 0.00 36.82 39.09 1r21 h ILE 33 CO 0.51 0.44 0.13 -1.84 -0.00 0.00 0.00 178.15 177.38 1r21 n GLU 34 N -4.16 0.07 -2.42 2.19 0.28 -1.26 -4.53 120.64 110.81 1r21 n GLU 34 Ca 0.02 0.52 -0.42 0.00 -0.16 0.00 0.00 57.16 57.12 1r21 n GLU 34 Cb 0.38 -1.86 -0.03 0.00 1.43 0.00 0.00 31.44 31.37 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 7.66 1.01 -3.36 0.00 3.32 -1.44 -3.20 116.42 120.41 1r21 h ASP 36 Ca -0.33 -0.12 -0.73 0.00 0.02 0.00 0.00 57.03 55.88 1r21 h ASP 36 Cb 1.15 -0.26 -0.34 0.00 0.22 0.00 0.00 39.33 40.11 1r21 h ASP 36 CO 0.90 0.85 0.04 -0.38 -1.72 0.00 0.00 179.24 178.93 1r21 n ILE 37 N -4.32 3.38 -2.16 0.35 2.08 0.31 -4.91 119.36 114.10 1r21 n ILE 37 Ca 0.08 -5.18 -0.42 0.00 0.56 0.00 0.00 62.75 57.79 1r21 n ILE 37 Cb 0.14 -2.42 -0.03 0.00 -0.75 0.00 0.00 39.64 36.57 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 -1.38 4.33 -0.13 0.38 3.52 -1.21 -2.55 118.95 121.91 1r21 s ARG 38 Ca 0.29 2.11 0.02 0.00 -0.13 0.00 0.00 55.73 58.01 1r21 s ARG 38 Cb -0.07 -3.21 0.01 0.00 -1.56 0.00 0.00 34.95 30.12 1r21 s ARG 38 CO -0.12 -0.39 -0.18 0.42 -0.81 0.00 0.00 175.30 174.22 1r21 s ILE 39 N 0.68 1.79 -1.17 4.11 1.01 -0.66 -4.89 121.20 122.07 1r21 s ILE 39 Ca 0.62 -0.81 -0.12 0.00 0.00 0.00 0.00 60.65 60.34 1r21 s ILE 39 Cb -0.38 -1.61 0.20 0.00 0.01 0.00 0.00 42.46 40.69 1r21 s ILE 39 CO 0.34 0.50 1.32 -1.10 0.00 0.00 0.00 174.94 176.00 1r21 s GLN 40 N 0.98 4.12 -0.24 2.79 -1.52 -1.26 -3.48 119.66 121.04 1r21 s GLN 40 Ca -0.05 -2.77 -0.11 0.00 -1.95 0.00 0.00 55.36 50.48 1r21 s GLN 40 Cb -0.15 -4.90 0.09 0.00 -0.22 0.00 0.00 33.01 27.83 1r21 s GLN 40 CO -0.03 -1.60 0.56 -1.17 -0.25 0.00 0.00 175.29 172.79 1r21 s LEU 41 N 0.70 -0.70 0.54 2.90 2.96 -1.26 -5.04 118.68 118.78 1r21 s LEU 41 Ca 0.39 1.27 0.29 0.00 -0.22 0.00 0.00 54.13 55.85 1r21 s LEU 41 Cb -0.05 1.90 1.58 0.00 0.50 0.00 0.00 46.19 50.12 1r21 s LEU 41 CO -0.03 -0.22 2.12 1.55 -1.32 0.00 0.00 176.35 178.45 1r21 h PRO 42 N 7.45 0.00 -0.10 0.98 0.13 -2.02 -2.54 132.00 135.90 1r21 h PRO 42 Ca -0.27 0.00 -0.12 0.00 -0.87 0.00 0.00 66.00 64.74 1r21 h PRO 42 Cb 1.17 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.29 1r21 h PRO 42 CO 0.18 0.09 -0.49 -0.39 -0.23 0.00 0.00 178.00 177.15 1r21 h VAL 43 N 0.00 1.34 -3.75 1.56 -1.51 -1.99 -3.43 116.25 108.47 1r21 h VAL 43 Ca -0.00 -1.72 -0.51 0.00 -1.23 0.00 0.00 66.70 63.25 1r21 h VAL 43 Cb 0.26 1.81 0.02 0.00 -2.13 0.00 0.00 31.29 31.25 1r21 h VAL 43 CO 0.01 0.51 0.49 -0.69 -1.23 0.00 0.00 177.57 176.67 1r21 s VAL 44 N -3.99 3.49 0.74 7.19 1.01 -0.96 -4.98 120.40 122.90 1r21 s VAL 44 Ca -0.04 1.44 -0.11 0.00 0.00 0.00 0.00 61.98 63.26 1r21 s VAL 44 Cb 0.13 -3.92 0.04 0.00 0.00 0.00 0.00 36.38 32.62 1r21 s VAL 44 CO 0.79 0.32 1.09 -0.55 0.00 0.00 0.00 175.10 176.75 1r21 s SER 45 N -0.66 5.06 0.28 3.32 0.15 -1.26 -4.68 113.70 115.90 1r21 s SER 45 Ca 0.46 1.23 -0.04 0.00 0.70 0.00 0.00 55.95 58.30 1r21 s SER 45 Cb -0.32 -2.01 0.36 0.00 -1.71 0.00 0.00 66.02 62.34 1r21 s SER 45 CO 0.41 -1.60 1.94 0.50 1.20 0.00 0.00 173.24 175.68 1r21 h LYS 46 N -0.83 1.16 -2.18 5.44 3.64 -1.94 -3.04 116.57 118.81 1r21 h LYS 46 Ca -0.46 -0.09 -0.55 0.00 -1.27 0.00 0.00 60.65 58.29 1r21 h LYS 46 Cb 1.26 -0.25 -0.41 0.00 -0.41 0.00 0.00 32.23 32.41 1r21 h LYS 46 CO 0.62 0.79 -0.85 1.04 -2.27 0.00 0.00 179.45 178.77 1r21 n GLN 47 N -4.38 2.39 0.15 1.90 6.02 -1.26 -4.04 117.38 118.17 1r21 n GLN 47 Ca 0.10 -4.31 -0.14 0.00 -0.01 0.00 0.00 57.00 52.64 1r21 n GLN 47 Cb 0.04 -2.04 -0.07 0.00 1.02 0.00 0.00 30.24 29.19 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 -0.41 -3.70 1.08 2.76 -1.31 -3.38 115.15 113.18 1r21 h HIS 48 Ca 0.12 -0.00 -0.08 0.00 -2.20 0.00 0.00 60.37 58.21 1r21 h HIS 48 Cb 0.68 0.15 -0.13 0.00 1.55 0.00 0.00 27.41 29.66 1r21 h HIS 48 CO 0.70 -0.25 -0.28 0.00 -1.30 0.00 0.00 177.93 176.81 1r21 s LYS 50 N -3.86 0.13 -0.59 0.00 2.20 -0.83 0.62 119.74 117.40 1r21 s LYS 50 Ca 0.06 0.55 -0.16 0.00 -0.36 0.00 0.00 55.97 56.06 1r21 s LYS 50 Cb 0.04 -0.15 0.14 0.00 -1.51 0.00 0.00 37.83 36.35 1r21 s LYS 50 CO -0.09 -0.22 0.57 0.42 -0.36 0.00 0.00 175.35 175.66 1r21 s ILE 51 N 1.72 5.22 -0.35 5.43 1.01 0.13 0.31 121.20 134.66 1r21 s ILE 51 Ca -0.04 -1.58 -0.29 0.00 0.00 0.00 0.00 60.65 58.73 1r21 s ILE 51 Cb -0.11 -4.38 0.01 0.00 0.01 0.00 0.00 42.46 37.99 1r21 s ILE 51 CO -0.07 -0.93 1.18 -0.70 0.00 0.00 0.00 174.94 174.42 1r21 s GLU 52 N 1.53 3.92 -0.25 2.79 2.12 1.06 -1.98 118.70 127.89 1r21 s GLU 52 Ca 0.06 1.01 -0.09 0.00 0.36 0.00 0.00 54.97 56.32 1r21 s GLU 52 Cb -0.26 -3.83 -0.04 0.00 0.26 0.00 0.00 34.13 30.25 1r21 s GLU 52 CO 0.02 -1.11 0.11 0.42 -0.54 0.00 0.00 175.26 174.16 1r21 s ILE 53 N 4.14 4.80 0.24 -3.70 1.01 0.14 0.81 121.20 128.65 1r21 s ILE 53 Ca 0.50 -0.01 0.08 0.00 0.00 0.00 0.00 60.65 61.23 1r21 s ILE 53 Cb -0.13 -3.24 -0.04 0.00 0.01 0.00 0.00 42.46 39.06 1r21 s ILE 53 CO 0.22 0.33 0.04 -1.38 0.00 0.00 0.00 174.94 174.16 1r21 s HIS 54 N 1.39 2.83 0.56 3.97 -3.43 -0.51 -4.57 115.29 115.52 1r21 s HIS 54 Ca 0.06 -0.18 0.13 0.00 -0.80 0.00 0.00 55.06 54.27 1r21 s HIS 54 Cb -0.15 -1.29 0.44 0.00 -1.43 0.00 0.00 32.58 30.15 1r21 s HIS 54 CO 0.05 0.57 1.03 -1.91 -2.00 0.00 0.00 174.74 172.48 1r21 n GLU 55 N -0.77 0.02 -0.08 -0.38 2.13 -1.26 -1.50 120.64 118.80 1r21 n GLU 55 Ca -0.08 0.87 -0.10 0.00 0.66 0.00 0.00 57.16 58.52 1r21 n GLU 55 Cb 0.58 -2.26 -0.08 0.00 0.27 0.00 0.00 31.44 29.95 1r21 n GLU 55 CO 0.00 0.00 0.00 1.04 -0.41 0.00 0.00 177.13 177.76 1r21 n GLN 56 N -2.67 0.78 -3.73 5.31 6.02 -1.26 -5.10 117.38 116.72 1r21 n GLN 56 Ca 0.11 0.07 -0.09 0.00 -0.01 0.00 0.00 57.00 57.08 1r21 n GLN 56 Cb 1.14 -1.33 -0.03 0.00 1.02 0.00 0.00 30.24 31.04 1r21 n GLN 56 CO 0.00 0.00 0.00 -2.00 -1.01 0.00 0.00 177.06 174.05 1r21 s GLU 57 N -2.33 1.49 -0.08 -1.09 2.12 -0.56 -5.14 118.70 113.10 1r21 s GLU 57 Ca -0.18 -0.86 -0.20 0.00 0.36 0.00 0.00 54.97 54.09 1r21 s GLU 57 Cb 0.05 0.55 -0.04 0.00 0.26 0.00 0.00 34.13 34.95 1r21 s GLU 57 CO 0.42 -0.65 0.57 0.00 -0.54 0.00 0.00 175.26 175.06 1r21 s ALA 58 N -3.87 3.43 -0.10 6.30 0.00 -1.26 -1.43 121.76 124.82 1r21 s ALA 58 Ca 0.09 -0.04 0.02 0.00 0.00 0.00 0.00 51.96 52.03 1r21 s ALA 58 Cb -0.02 -2.77 0.01 0.00 0.00 0.00 0.00 23.12 20.34 1r21 s ALA 58 CO -0.01 -0.01 -0.17 0.42 0.00 0.00 0.00 175.76 175.99 1r21 s ILE 59 N 0.56 1.56 0.43 0.00 -1.09 0.24 -2.93 121.20 119.97 1r21 s ILE 59 Ca 0.31 -0.70 -0.22 0.00 -2.23 0.00 0.00 60.65 57.81 1r21 s ILE 59 Cb -0.16 -1.40 -0.10 0.00 -1.58 0.00 0.00 42.46 39.21 1r21 s ILE 59 CO 0.14 0.45 0.98 -0.22 -1.23 0.00 0.00 174.94 175.06 1r21 s LEU 60 N 0.76 3.98 -0.43 2.97 2.96 -0.70 0.34 118.68 128.56 1r21 s LEU 60 Ca -0.11 1.78 0.05 0.00 -0.22 0.00 0.00 54.13 55.63 1r21 s LEU 60 Cb -0.16 -4.46 0.18 0.00 0.50 0.00 0.00 46.19 42.25 1r21 s LEU 60 CO 0.02 -0.43 0.42 1.41 -1.32 0.00 0.00 176.35 176.45 1r21 n HIS 61 N -0.54 -1.37 -2.32 5.38 8.25 0.93 -2.73 115.22 122.81 1r21 n HIS 61 Ca 0.07 -3.01 -0.41 0.00 -0.26 0.00 0.00 57.72 54.11 1r21 n HIS 61 Cb 0.53 0.42 -0.03 0.00 1.12 0.00 0.00 29.99 32.02 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 0.04 7.04 -0.10 0.41 3.84 -1.26 -1.96 114.94 122.95 1r21 s ASN 62 Ca 0.33 2.38 0.04 0.00 0.21 0.00 0.00 52.86 55.83 1r21 s ASN 62 Cb 0.05 -2.62 -0.09 0.00 -0.55 0.00 0.00 41.25 38.03 1r21 s ASN 62 CO -0.17 -0.35 -0.03 0.49 -2.79 0.00 0.00 177.10 174.25 1r21 n PHE 63 N 1.64 0.00 -1.77 0.43 3.01 -1.08 -4.64 117.46 115.05 1r21 n PHE 63 Ca 0.02 0.00 -0.41 0.00 1.01 0.00 0.00 57.45 58.07 1r21 n PHE 63 Cb 0.44 -0.43 0.00 0.00 -0.01 0.00 0.00 39.48 39.49 1r21 n PHE 63 CO 0.00 0.00 0.00 0.43 1.01 0.00 0.00 176.76 178.20 1r21 n SER 64 N -2.56 3.67 -0.05 4.37 7.64 -1.21 -4.96 113.62 120.52 1r21 n SER 64 Ca -0.17 1.20 -0.06 0.00 1.01 0.00 0.00 58.87 60.85 1r21 n SER 64 Cb 0.75 -1.61 -0.02 0.00 -1.01 0.00 0.00 64.21 62.31 1r21 n SER 64 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 1r21 n SER 65 N 0.31 1.62 -0.01 6.43 2.88 -1.26 -4.20 113.62 119.39 1r21 n SER 65 Ca 0.02 0.26 -0.11 0.00 -1.33 0.00 0.00 58.87 57.71 1r21 n SER 65 Cb 0.39 -0.62 -0.05 0.00 -0.75 0.00 0.00 64.21 63.18 1r21 n SER 65 CO 0.00 0.00 0.00 0.74 -1.23 0.00 0.00 175.04 174.55 1r21 h THR 66 N -0.70 1.08 -3.15 2.46 2.02 -2.01 -3.31 112.91 109.30 1r21 h THR 66 Ca 0.00 -0.21 -0.67 0.00 0.77 0.00 0.00 66.41 66.31 1r21 h THR 66 Cb 0.70 1.02 -0.38 0.00 -1.74 0.00 0.00 68.15 67.74 1r21 h THR 66 CO 0.00 0.07 -0.30 -0.46 0.37 0.00 0.00 175.52 175.20 1r21 n ASN 67 N -4.97 3.74 -4.81 4.18 6.94 -1.26 -5.08 115.26 114.00 1r21 n ASN 67 Ca -0.05 -3.19 -0.33 0.00 -0.02 0.00 0.00 54.58 50.99 1r21 n ASN 67 Cb 0.06 -0.92 -0.02 0.00 -2.36 0.00 0.00 39.78 36.54 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 -1.51 3.72 1.07 -0.53 0.04 -1.25 -4.71 135.00 131.83 1r21 s PRO 68 Ca 0.27 1.24 -0.12 0.00 0.04 0.00 0.00 61.00 62.44 1r21 s PRO 68 Cb -0.04 -2.09 0.23 0.00 0.04 0.00 0.00 34.50 32.64 1r21 s PRO 68 CO -0.14 -0.48 1.07 0.99 0.04 0.00 0.00 177.00 178.48 1r21 s THR 69 N -2.22 2.06 0.03 1.26 2.01 -1.26 -4.77 115.64 112.75 1r21 s THR 69 Ca 0.65 0.02 0.02 0.00 0.31 0.00 0.00 61.69 62.68 1r21 s THR 69 Cb -0.15 -2.07 -0.02 0.00 0.01 0.00 0.00 72.50 70.27 1r21 s THR 69 CO 0.26 -0.03 -0.07 -1.10 -0.69 0.00 0.00 174.62 172.99 1r21 s GLN 70 N -4.54 0.48 -0.06 4.92 -0.21 0.28 -2.66 119.66 117.87 1r21 s GLN 70 Ca 0.68 -0.63 0.03 0.00 0.02 0.00 0.00 55.36 55.46 1r21 s GLN 70 Cb -0.24 -0.27 0.01 0.00 1.00 0.00 0.00 33.01 33.51 1r21 s GLN 70 CO 0.62 0.05 -0.14 0.08 -2.12 0.00 0.00 175.29 173.78 1r21 s VAL 71 N -1.14 1.28 -0.79 1.09 1.01 -0.93 0.24 120.40 121.17 1r21 s VAL 71 Ca -0.08 -0.58 -0.00 0.00 0.00 0.00 0.00 61.98 61.31 1r21 s VAL 71 Cb -0.08 -1.15 0.00 0.00 0.00 0.00 0.00 36.38 35.15 1r21 s VAL 71 CO 0.00 0.38 0.02 0.59 0.00 0.00 0.00 175.10 176.09 1r21 n ASN 72 N 3.63 -3.15 0.00 3.32 3.02 -0.56 0.28 115.26 121.80 1r21 n ASN 72 Ca -0.21 0.25 0.00 0.00 -0.03 0.00 0.00 54.58 54.59 1r21 n ASN 72 Cb 0.52 -2.72 0.00 0.00 -0.61 0.00 0.00 39.78 36.98 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 -0.74 1.39 3.93 7.41 0.00 -1.26 -5.03 105.19 110.89 1r21 n GLY 73 Ca -0.10 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.64 1r21 n GLY 73 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1r21 s SER 74 N -3.18 4.02 -0.06 1.61 1.04 0.81 -5.08 113.70 112.87 1r21 s SER 74 Ca 0.00 0.37 0.03 0.00 0.48 0.00 0.00 55.95 56.82 1r21 s SER 74 Cb 0.00 -0.71 -0.03 0.00 0.10 0.00 0.00 66.02 65.39 1r21 s SER 74 CO 0.00 -2.15 -0.12 -0.69 0.98 0.00 0.00 173.24 171.27 1r21 s VAL 75 N -3.57 3.29 -0.35 5.02 1.01 -1.26 -2.19 120.40 122.35 1r21 s VAL 75 Ca 0.67 -0.64 -0.08 0.00 0.00 0.00 0.00 61.98 61.93 1r21 s VAL 75 Cb -0.07 -2.31 0.03 0.00 0.00 0.00 0.00 36.38 34.03 1r21 s VAL 75 CO 0.49 0.59 0.14 -0.63 0.00 0.00 0.00 175.10 175.70 1r21 s ILE 76 N -0.75 4.10 -2.11 2.22 1.01 -1.09 -4.89 121.20 119.68 1r21 s ILE 76 Ca 0.12 -1.02 0.24 0.00 0.00 0.00 0.00 60.65 59.98 1r21 s ILE 76 Cb -0.11 -3.30 0.09 0.00 0.01 0.00 0.00 42.46 39.15 1r21 s ILE 76 CO 0.01 -0.20 1.23 0.47 0.00 0.00 0.00 174.94 176.45 1r21 n ASP 77 N 4.89 1.93 -3.67 3.58 8.00 -1.26 -4.49 116.55 125.53 1r21 n ASP 77 Ca -0.12 -1.45 -0.02 0.00 0.71 0.00 0.00 54.79 53.90 1r21 n ASP 77 Cb 0.45 0.34 -0.01 0.00 -0.02 0.00 0.00 41.12 41.88 1r21 n ASP 77 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1r21 s GLU 78 N -2.41 1.03 0.30 -1.24 2.02 -1.26 -5.09 118.70 112.05 1r21 s GLU 78 Ca 0.21 -0.59 -0.29 0.00 0.02 0.00 0.00 54.97 54.33 1r21 s GLU 78 Cb 0.19 0.34 -0.13 0.00 0.10 0.00 0.00 34.13 34.63 1r21 s GLU 78 CO 0.52 -0.47 1.33 -2.30 0.02 0.00 0.00 175.26 174.36 1r21 n PRO 79 N -0.52 2.10 -4.12 0.39 -0.02 -1.26 -4.68 135.00 126.89 1r21 n PRO 79 Ca -0.06 0.74 -0.08 0.00 -2.02 0.00 0.00 63.50 62.08 1r21 n PRO 79 Cb 0.61 -2.35 -0.10 0.00 -0.02 0.00 0.00 33.50 31.64 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 -0.70 0.38 0.08 -1.45 -7.23 -1.11 -5.01 120.40 105.37 1r21 s VAL 80 Ca 0.60 -1.86 -0.30 0.00 -1.81 0.00 0.00 61.98 58.62 1r21 s VAL 80 Cb -0.60 -1.59 -0.05 0.00 0.56 0.00 0.00 36.38 34.70 1r21 s VAL 80 CO 0.57 -0.94 0.96 -0.60 -0.31 0.00 0.00 175.10 174.78 1r21 s ARG 81 N -3.89 4.65 -0.11 4.82 3.52 -1.26 -1.72 118.95 124.95 1r21 s ARG 81 Ca 0.09 1.43 -0.04 0.00 -0.13 0.00 0.00 55.73 57.08 1r21 s ARG 81 Cb 0.07 -3.40 -0.04 0.00 -1.56 0.00 0.00 34.95 30.02 1r21 s ARG 81 CO -0.08 0.14 0.04 -0.51 -0.81 0.00 0.00 175.30 174.09 1r21 s LEU 82 N 0.29 3.81 0.20 -0.88 1.43 -1.15 -4.92 118.68 117.46 1r21 s LEU 82 Ca 0.48 0.21 0.05 0.00 -1.03 0.00 0.00 54.13 53.83 1r21 s LEU 82 Cb -0.23 -1.90 -0.03 0.00 0.03 0.00 0.00 46.19 44.06 1r21 s LEU 82 CO 0.29 0.35 0.27 -0.54 0.23 0.00 0.00 176.35 176.94 1r21 s LYS 83 N -0.68 3.25 0.24 1.70 1.02 -1.26 -4.61 119.74 119.41 1r21 s LYS 83 Ca 0.11 -0.79 -0.31 0.00 0.02 0.00 0.00 55.97 55.01 1r21 s LYS 83 Cb -0.12 -2.81 -0.11 0.00 -0.52 0.00 0.00 37.83 34.27 1r21 s LYS 83 CO 0.02 0.46 1.57 -1.58 -0.92 0.00 0.00 175.35 174.91 1r21 s HIS 84 N -1.90 2.90 0.00 3.18 5.65 -1.26 -1.94 115.29 121.92 1r21 s HIS 84 Ca 0.33 0.74 0.00 0.00 0.25 0.00 0.00 55.06 56.39 1r21 s HIS 84 Cb -0.10 -3.99 0.00 0.00 -1.18 0.00 0.00 32.58 27.31 1r21 s HIS 84 CO 0.27 -3.44 0.00 0.41 -0.65 0.00 0.00 174.74 171.33 1r21 n GLY 85 N 2.77 0.81 3.76 1.59 0.00 -0.77 -5.01 105.19 108.34 1r21 n GLY 85 Ca 0.10 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.75 1r21 n GLY 85 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1r21 s ASP 86 N -2.59 5.60 -0.11 1.61 1.01 -0.82 -4.83 116.67 116.53 1r21 s ASP 86 Ca 0.00 2.49 0.01 0.00 0.71 0.00 0.00 52.55 55.75 1r21 s ASP 86 Cb 0.00 -2.61 -0.02 0.00 1.01 0.00 0.00 42.92 41.30 1r21 s ASP 86 CO 0.00 -1.32 -0.14 -0.69 0.21 0.00 0.00 175.17 173.23 1r21 s VAL 87 N -1.47 3.00 -0.14 -1.27 1.01 -1.26 -2.52 120.40 117.75 1r21 s VAL 87 Ca 0.70 -0.69 -0.05 0.00 0.00 0.00 0.00 61.98 61.94 1r21 s VAL 87 Cb -0.33 -2.24 -0.04 0.00 0.00 0.00 0.00 36.38 33.77 1r21 s VAL 87 CO 0.39 0.54 0.03 -0.63 0.00 0.00 0.00 175.10 175.43 1r21 s ILE 88 N 0.16 4.57 -0.12 2.22 1.01 0.17 -1.49 121.20 127.72 1r21 s ILE 88 Ca -0.08 -0.13 0.01 0.00 0.00 0.00 0.00 60.65 60.46 1r21 s ILE 88 Cb -0.15 -2.99 0.02 0.00 0.01 0.00 0.00 42.46 39.34 1r21 s ILE 88 CO 0.05 0.54 -0.14 -0.89 0.00 0.00 0.00 174.94 174.50 1r21 s THR 89 N -0.26 1.48 0.00 2.92 2.01 0.67 0.82 115.64 123.29 1r21 s THR 89 Ca 0.07 -0.61 0.00 0.00 0.31 0.00 0.00 61.69 61.46 1r21 s THR 89 Cb -0.12 -1.37 0.00 0.00 0.01 0.00 0.00 72.50 71.01 1r21 s THR 89 CO 0.02 0.44 0.00 -0.38 -0.69 0.00 0.00 174.62 174.01 1r21 n ILE 90 N 4.44 0.00 -0.19 1.82 5.41 0.62 0.10 119.36 131.57 1r21 n ILE 90 Ca -0.18 0.00 -0.08 0.00 1.00 0.00 0.00 62.75 63.49 1r21 n ILE 90 Cb 0.51 -0.60 0.02 0.00 -0.71 0.00 0.00 39.64 38.85 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 1.22 0.00 1.39 2.04 -1.91 -3.38 117.51 116.86 1r21 h ILE 91 Ca 0.00 -0.66 0.00 0.00 1.00 0.00 0.00 64.86 65.20 1r21 h ILE 91 Cb 0.00 0.66 0.00 0.00 -0.74 0.00 0.00 36.82 36.74 1r21 h ILE 91 CO 0.00 0.25 0.00 -0.67 0.00 0.00 0.00 178.15 177.73 1r21 n ASP 92 N -4.53 0.17 -4.41 1.72 2.03 -1.26 -5.10 116.55 105.17 1r21 n ASP 92 Ca 0.02 -0.83 -0.21 0.00 0.52 0.00 0.00 54.79 54.29 1r21 n ASP 92 Cb 0.15 0.04 -0.10 0.00 -0.72 0.00 0.00 41.12 40.50 1r21 n ASP 92 CO 0.00 0.00 0.00 -0.13 -1.92 0.00 0.00 177.20 175.15 1r21 s ARG 93 N -0.04 1.52 0.04 -0.67 0.52 -1.26 -5.15 118.95 113.91 1r21 s ARG 93 Ca 0.00 -1.69 0.06 0.00 -0.52 0.00 0.00 55.73 53.58 1r21 s ARG 93 Cb 0.00 -1.44 -0.02 0.00 0.52 0.00 0.00 34.95 34.00 1r21 s ARG 93 CO 0.00 0.25 -0.17 -1.12 0.02 0.00 0.00 175.30 174.28 1r21 s SER 94 N -3.42 2.04 0.08 0.23 0.01 -1.26 -0.27 113.70 111.10 1r21 s SER 94 Ca 0.27 -0.49 0.05 0.00 1.31 0.00 0.00 55.95 57.09 1r21 s SER 94 Cb -0.02 -0.15 -0.03 0.00 0.21 0.00 0.00 66.02 66.02 1r21 s SER 94 CO 0.11 0.09 -0.14 -0.36 0.41 0.00 0.00 173.24 173.35 1r21 s PHE 95 N -0.82 1.25 -0.05 2.43 0.40 0.24 -2.70 117.98 118.73 1r21 s PHE 95 Ca 0.04 -0.49 0.06 0.00 -0.60 0.00 0.00 56.93 55.95 1r21 s PHE 95 Cb -0.08 -0.69 -0.01 0.00 0.51 0.00 0.00 43.02 42.74 1r21 s PHE 95 CO 0.02 0.07 -0.24 1.03 0.70 0.00 0.00 175.22 176.80 1r21 s ARG 96 N -1.95 2.30 -0.31 0.44 0.52 0.41 0.43 118.95 120.79 1r21 s ARG 96 Ca 0.00 -0.85 -0.04 0.00 -0.52 0.00 0.00 55.73 54.32 1r21 s ARG 96 Cb -0.09 -2.01 0.04 0.00 0.52 0.00 0.00 34.95 33.41 1r21 s ARG 96 CO 0.02 0.39 0.04 -0.47 0.02 0.00 0.00 175.30 175.31 1r21 s TYR 97 N -0.23 3.21 -0.17 -0.53 5.04 -1.05 -0.76 117.35 122.87 1r21 s TYR 97 Ca -0.01 -1.50 0.00 0.00 -2.44 0.00 0.00 57.07 53.12 1r21 s TYR 97 Cb -0.12 -2.19 0.01 0.00 0.35 0.00 0.00 41.96 40.00 1r21 s TYR 97 CO 0.02 -0.73 -0.16 -1.21 -1.34 0.00 0.00 175.55 172.14 1r21 s GLU 98 N 1.36 3.15 -0.39 4.97 2.02 -1.02 -1.84 118.70 126.95 1r21 s GLU 98 Ca -0.02 -0.77 -0.01 0.00 0.02 0.00 0.00 54.97 54.20 1r21 s GLU 98 Cb -0.19 -2.65 0.11 0.00 0.10 0.00 0.00 34.13 31.50 1r21 s GLU 98 CO 0.01 -0.09 0.16 1.21 0.02 0.00 0.00 175.26 176.56 1r21 s ASN 99 N 1.08 5.11 0.00 -0.19 2.47 -1.26 -2.70 114.94 119.44 1r21 s ASN 99 Ca -0.00 -2.06 0.23 0.00 0.42 0.00 0.00 52.86 51.45 1r21 s ASN 99 Cb -0.14 -1.77 1.40 0.00 -1.45 0.00 0.00 41.25 39.28 1r21 s ASN 99 CO -0.05 -0.49 1.76 1.21 -3.72 0.00 0.00 177.10 175.81