#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x9u s GLU 1 N 0.00 0.23 -0.35 3.17 2.02 -1.26 -5.04 118.70 117.47 1x9u s GLU 1 Ca 0.00 0.19 -0.08 0.00 0.02 0.00 0.00 54.97 55.10 1x9u s GLU 1 Cb 0.00 0.11 0.04 0.00 0.10 0.00 0.00 34.13 34.38 1x9u s GLU 1 CO 0.00 -0.03 0.13 -0.51 0.02 0.00 0.00 175.26 174.87 1x9u s ASP 2 N -0.04 5.43 -0.05 -0.19 1.01 -1.26 -1.30 116.67 120.26 1x9u s ASP 2 Ca -0.01 -1.11 -0.19 0.00 0.71 0.00 0.00 52.55 51.95 1x9u s ASP 2 Cb -0.02 -1.91 -0.05 0.00 1.01 0.00 0.00 42.92 41.96 1x9u s ASP 2 CO 0.00 -0.34 0.51 -0.31 0.21 0.00 0.00 175.17 175.24 1x9u s TYR 3 N 1.44 3.62 -0.40 4.23 1.51 0.41 -4.95 117.35 123.21 1x9u s TYR 3 Ca -0.01 1.03 -0.15 0.00 -1.01 0.00 0.00 57.07 56.93 1x9u s TYR 3 Cb -0.19 -2.53 0.01 0.00 -0.11 0.00 0.00 41.96 39.14 1x9u s TYR 3 CO 0.04 0.32 0.34 -0.51 -1.11 0.00 0.00 175.55 174.63 1x9u s ASP 4 N 0.02 6.14 0.09 2.29 1.01 -1.26 -0.38 116.67 124.58 1x9u s ASP 4 Ca 0.28 -0.70 -0.31 0.00 0.71 0.00 0.00 52.55 52.53 1x9u s ASP 4 Cb -0.17 -2.18 -0.09 0.00 1.01 0.00 0.00 42.92 41.49 1x9u s ASP 4 CO 0.14 -0.45 1.79 -0.69 0.21 0.00 0.00 175.17 176.17 1x9u s VAL 5 N 1.86 2.76 0.00 -1.27 1.01 -0.33 -1.46 120.40 122.96 1x9u s VAL 5 Ca 0.08 0.19 0.00 0.00 0.00 0.00 0.00 61.98 62.25 1x9u s VAL 5 Cb -0.18 -3.12 0.00 0.00 0.00 0.00 0.00 36.38 33.08 1x9u s VAL 5 CO 0.11 -0.00 0.00 0.61 0.00 0.00 0.00 175.10 175.82 1x9u n GLY 6 N 4.20 1.19 7.00 4.51 0.00 -1.26 -3.49 105.19 117.34 1x9u n GLY 6 Ca 0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.19 1x9u n GLY 6 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1x9u n GLY 7 N -2.00 3.18 0.32 -0.02 0.00 -0.53 -1.72 105.19 104.41 1x9u n GLY 7 Ca 0.00 -0.18 0.14 0.00 0.00 0.00 0.00 46.02 45.98 1x9u n GLY 7 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1x9u h ASP 8 N 3.08 0.01 1.35 1.61 3.32 -1.91 -0.27 116.42 123.61 1x9u h ASP 8 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1x9u h ASP 8 Cb 0.00 -0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.55 1x9u h ASP 8 CO 0.00 0.00 0.00 0.24 -1.72 0.00 0.00 179.24 177.76 1x9u h MET 9 N 0.01 0.00 0.00 3.56 2.86 -1.68 -3.49 114.93 116.18 1x9u h MET 9 Ca 0.12 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.76 1x9u h MET 9 Cb 0.48 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.14 1x9u h MET 9 CO -0.00 0.00 0.00 0.39 1.06 0.00 0.00 176.91 178.36 1x9u n GLU 10 N -2.86 0.00 -3.28 1.72 1.02 -0.11 -4.32 120.64 112.80 1x9u n GLU 10 Ca 0.03 0.00 -0.46 0.00 -0.02 0.00 0.00 57.16 56.71 1x9u n GLU 10 Cb 0.38 0.00 -0.05 0.00 -0.02 0.00 0.00 31.44 31.76 1x9u n GLU 10 CO 0.00 0.00 0.00 -0.46 1.18 0.00 0.00 177.13 177.85 1x9u s TRP 11 N 0.00 3.25 0.34 -0.32 -0.00 -0.85 -4.09 118.94 117.27 1x9u s TRP 11 Ca 0.00 -1.30 0.03 0.00 -0.00 0.00 0.00 56.10 54.84 1x9u s TRP 11 Cb 0.00 -3.83 -0.01 0.00 -0.00 0.00 0.00 33.47 29.63 1x9u s TRP 11 CO 0.00 -1.06 0.37 0.36 -0.00 0.00 0.00 176.95 176.63 1x9u n LYS 12 N 5.30 0.54 -2.63 5.86 2.85 -1.26 -4.64 118.16 124.18 1x9u n LYS 12 Ca -0.11 -3.06 -0.43 0.00 -1.05 0.00 0.00 58.31 53.65 1x9u n LYS 12 Cb 0.41 2.69 -0.02 0.00 -0.65 0.00 0.00 35.03 37.46 1x9u n LYS 12 CO 0.00 0.00 0.00 0.50 -0.05 0.00 0.00 177.40 177.85 1x9u s ARG 13 N -3.09 3.80 0.62 -1.58 3.52 -1.26 -4.76 118.95 116.20 1x9u s ARG 13 Ca 0.35 0.67 -0.16 0.00 -0.13 0.00 0.00 55.73 56.46 1x9u s ARG 13 Cb 0.01 -3.86 -0.02 0.00 -1.56 0.00 0.00 34.95 29.51 1x9u s ARG 13 CO 0.25 -1.25 1.09 -1.25 -0.81 0.00 0.00 175.30 173.33 1x9u s PRO 14 N 4.20 3.05 0.08 5.12 0.04 -1.26 -4.96 135.00 141.28 1x9u s PRO 14 Ca 0.46 1.33 0.06 0.00 0.04 0.00 0.00 61.00 62.89 1x9u s PRO 14 Cb -0.09 -1.99 -0.23 0.00 0.04 0.00 0.00 34.50 32.24 1x9u s PRO 14 CO 0.27 -1.04 1.14 0.77 0.04 0.00 0.00 177.00 178.19 1x9u h SER 15 N 0.28 0.07 -3.33 6.66 0.02 -1.94 -3.44 113.55 111.87 1x9u h SER 15 Ca -0.47 -0.08 -0.66 0.00 -0.84 0.00 0.00 61.79 59.74 1x9u h SER 15 Cb 1.24 -0.02 -0.28 0.00 0.14 0.00 0.00 62.40 63.48 1x9u h SER 15 CO 0.56 1.07 -0.75 -0.62 -1.14 0.00 0.00 176.83 175.94 1x9u s ASP 16 N -6.68 4.09 0.59 3.07 -1.08 -1.26 -5.03 116.67 110.37 1x9u s ASP 16 Ca -0.01 -0.38 0.30 0.00 -0.52 0.00 0.00 52.55 51.94 1x9u s ASP 16 Cb 0.09 -1.66 1.74 0.00 -1.46 0.00 0.00 42.92 41.63 1x9u s ASP 16 CO 0.83 0.07 2.16 -0.65 0.52 0.00 0.00 175.17 178.10 1x9u h PRO 17 N 7.42 0.00 -0.10 4.34 0.11 -1.86 -2.37 132.00 139.54 1x9u h PRO 17 Ca -0.35 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.76 1x9u h PRO 17 Cb 1.18 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.29 1x9u h PRO 17 CO 0.59 0.00 0.00 0.36 -0.21 0.00 0.00 178.00 178.74 1x9u n LYS 18 N -3.78 1.68 -0.22 1.05 2.85 -1.26 -4.52 118.16 113.96 1x9u n LYS 18 Ca -0.00 -1.01 -0.00 0.00 -1.05 0.00 0.00 58.31 56.25 1x9u n LYS 18 Cb 0.24 -1.43 0.07 0.00 -0.65 0.00 0.00 35.03 33.26 1x9u n LYS 18 CO 0.00 0.00 0.00 0.35 -0.05 0.00 0.00 177.40 177.70 1x9u h PHE 19 N 2.19 -0.34 0.00 5.58 3.57 -1.75 0.89 116.94 127.08 1x9u h PHE 19 Ca 0.00 0.06 0.00 0.00 3.53 0.00 0.00 57.97 61.56 1x9u h PHE 19 Cb 0.47 0.25 0.00 0.00 2.79 0.00 0.00 35.95 39.47 1x9u h PHE 19 CO 0.06 -0.28 0.00 1.88 -2.23 0.00 0.00 178.31 177.74 1x9u h TYR 20 N 0.00 0.00 -0.10 0.41 0.05 -1.80 -1.42 116.97 114.11 1x9u h TYR 20 Ca 0.31 0.00 -0.04 0.00 0.05 0.00 0.00 58.73 59.06 1x9u h TYR 20 Cb 0.48 0.00 -0.00 0.00 1.01 0.00 0.00 36.73 38.22 1x9u h TYR 20 CO -0.53 0.00 -0.09 0.82 -1.05 0.00 0.00 178.16 177.31 1x9u h ILE 21 N 0.00 1.36 -0.12 -2.88 2.04 -1.23 -1.99 117.51 114.69 1x9u h ILE 21 Ca 0.00 -1.23 0.02 0.00 1.00 0.00 0.00 64.86 64.65 1x9u h ILE 21 Cb 0.82 1.95 -0.02 0.00 -0.74 0.00 0.00 36.82 38.83 1x9u h ILE 21 CO 0.00 0.35 -0.01 0.74 0.00 0.00 0.00 178.15 179.22 1x9u h THR 22 N -0.17 0.90 -1.00 -0.27 2.02 -0.78 -2.09 112.91 111.52 1x9u h THR 22 Ca 0.02 -0.01 0.09 0.00 0.77 0.00 0.00 66.41 67.27 1x9u h THR 22 Cb 0.60 0.88 -0.07 0.00 -1.74 0.00 0.00 68.15 67.81 1x9u h THR 22 CO 0.02 0.00 0.64 -0.25 0.37 0.00 0.00 175.52 176.31 1x9u h TRP 23 N 0.02 1.18 0.00 3.16 7.01 -1.24 -2.52 115.95 123.56 1x9u h TRP 23 Ca 0.06 0.03 -0.08 0.00 2.11 0.00 0.00 58.89 61.01 1x9u h TRP 23 Cb 0.08 -0.38 -0.01 0.00 -2.10 0.00 0.00 29.16 26.74 1x9u h TRP 23 CO -0.15 0.56 -0.39 0.00 -2.79 0.00 0.00 178.44 175.67 1x9u h ALA 24 N 1.49 0.83 -2.56 2.65 0.00 -1.02 -3.45 119.26 117.20 1x9u h ALA 24 Ca 0.46 -0.36 -0.54 0.00 0.00 0.00 0.00 54.91 54.47 1x9u h ALA 24 Cb 0.29 -0.06 0.06 0.00 0.00 0.00 0.00 17.79 18.08 1x9u h ALA 24 CO -0.21 0.49 0.92 0.25 0.00 0.00 0.00 179.25 180.70 1x9u n THR 25 N -3.32 0.20 0.00 0.00 -2.24 -0.81 -2.50 114.28 105.61 1x9u n THR 25 Ca 0.01 -0.05 0.00 0.00 -2.27 0.00 0.00 64.05 61.74 1x9u n THR 25 Cb 0.61 -1.84 0.00 0.00 -2.10 0.00 0.00 70.33 67.00 1x9u n THR 25 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1x9u n GLY 26 N 3.47 2.94 3.83 3.38 0.00 -1.26 -5.01 105.19 112.54 1x9u n GLY 26 Ca 0.15 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.83 1x9u n GLY 26 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1x9u s LYS 27 N -0.26 4.19 -0.29 1.61 1.02 -1.04 -5.03 119.74 119.94 1x9u s LYS 27 Ca 0.00 0.93 -0.06 0.00 0.02 0.00 0.00 55.97 56.86 1x9u s LYS 27 Cb 0.00 -2.48 0.01 0.00 -0.52 0.00 0.00 37.83 34.85 1x9u s LYS 27 CO 0.00 0.16 0.06 0.99 -0.92 0.00 0.00 175.35 175.63 1x9u s THR 28 N -1.92 3.75 -0.42 2.17 2.01 -1.26 -5.05 115.64 114.93 1x9u s THR 28 Ca 0.54 -0.78 -0.16 0.00 0.31 0.00 0.00 61.69 61.60 1x9u s THR 28 Cb -0.12 -2.94 0.02 0.00 0.01 0.00 0.00 72.50 69.47 1x9u s THR 28 CO 0.17 0.09 0.38 -0.36 -0.69 0.00 0.00 174.62 174.21 1x9u s PHE 29 N 1.46 3.20 0.20 4.92 0.40 -1.26 -5.06 117.98 121.85 1x9u s PHE 29 Ca 0.02 -0.48 0.07 0.00 -0.60 0.00 0.00 56.93 55.94 1x9u s PHE 29 Cb -0.17 -2.79 -0.04 0.00 0.51 0.00 0.00 43.02 40.53 1x9u s PHE 29 CO 0.01 -0.66 0.05 1.03 0.70 0.00 0.00 175.22 176.35 1x9u s ARG 30 N 1.95 2.54 0.15 0.44 0.52 -1.26 -1.27 118.95 122.02 1x9u s ARG 30 Ca 0.09 -1.12 -0.34 0.00 -0.52 0.00 0.00 55.73 53.84 1x9u s ARG 30 Cb -0.18 -2.40 -0.14 0.00 0.52 0.00 0.00 34.95 32.75 1x9u s ARG 30 CO 0.12 0.43 1.58 0.28 0.02 0.00 0.00 175.30 177.73 1x9u n VAL 31 N -0.48 0.02 0.00 3.52 0.31 -0.58 -0.59 118.33 120.54 1x9u n VAL 31 Ca -0.08 -0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.24 1x9u n VAL 31 Cb 0.56 -1.51 0.00 0.00 -0.91 0.00 0.00 33.84 31.98 1x9u n VAL 31 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1x9u n GLY 32 N 3.41 1.70 3.91 2.92 0.00 0.47 -4.30 105.19 113.30 1x9u n GLY 32 Ca 0.17 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.92 1x9u n GLY 32 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1x9u s ASP 33 N -1.73 5.70 0.08 1.61 1.01 0.25 -4.61 116.67 118.98 1x9u s ASP 33 Ca 0.00 0.80 0.08 0.00 0.71 0.00 0.00 52.55 54.14 1x9u s ASP 33 Cb 0.00 -1.83 -0.03 0.00 1.01 0.00 0.00 42.92 42.07 1x9u s ASP 33 CO 0.00 -1.01 -0.22 -0.70 0.21 0.00 0.00 175.17 173.46 1x9u s GLU 34 N -4.99 1.29 -0.09 8.23 2.12 -0.42 -0.80 118.70 124.04 1x9u s GLU 34 Ca 0.53 -1.10 0.02 0.00 0.36 0.00 0.00 54.97 54.78 1x9u s GLU 34 Cb -0.11 -1.52 -0.02 0.00 0.26 0.00 0.00 34.13 32.75 1x9u s GLU 34 CO 0.46 0.37 -0.14 -0.51 -0.54 0.00 0.00 175.26 174.90 1x9u s LEU 35 N -1.62 2.69 -0.12 2.70 1.43 0.11 -0.44 118.68 123.44 1x9u s LEU 35 Ca 0.08 -0.28 0.03 0.00 -1.03 0.00 0.00 54.13 52.92 1x9u s LEU 35 Cb -0.10 -1.58 0.01 0.00 0.03 0.00 0.00 46.19 44.56 1x9u s LEU 35 CO 0.03 0.24 -0.20 -0.70 0.23 0.00 0.00 176.35 175.96 1x9u s GLU 36 N -0.12 2.71 -0.28 1.70 2.12 0.49 -0.52 118.70 124.79 1x9u s GLU 36 Ca -0.02 -0.74 -0.07 0.00 0.36 0.00 0.00 54.97 54.50 1x9u s GLU 36 Cb -0.14 -2.18 0.00 0.00 0.26 0.00 0.00 34.13 32.07 1x9u s GLU 36 CO 0.04 0.01 0.07 -0.06 -0.54 0.00 0.00 175.26 174.77 1x9u s PHE 37 N 0.77 3.12 -0.16 5.30 0.40 0.58 -1.19 117.98 126.81 1x9u s PHE 37 Ca -0.09 -0.86 -0.05 0.00 -0.60 0.00 0.00 56.93 55.32 1x9u s PHE 37 Cb -0.16 -2.24 -0.04 0.00 0.51 0.00 0.00 43.02 41.09 1x9u s PHE 37 CO 0.00 -0.53 0.03 -0.51 0.70 0.00 0.00 175.22 174.91 1x9u s ASP 38 N 1.52 5.38 0.15 1.36 1.01 -1.26 -1.29 116.67 123.54 1x9u s ASP 38 Ca 0.04 0.05 -0.25 0.00 0.71 0.00 0.00 52.55 53.10 1x9u s ASP 38 Cb -0.17 -1.84 0.06 0.00 1.01 0.00 0.00 42.92 41.99 1x9u s ASP 38 CO 0.02 0.22 0.85 0.72 0.21 0.00 0.00 175.17 177.19 1x9u s PHE 39 N 0.09 -0.24 0.04 4.23 -0.12 -1.26 -2.01 117.98 118.72 1x9u s PHE 39 Ca 0.03 -0.06 -0.26 0.00 -0.05 0.00 0.00 56.93 56.59 1x9u s PHE 39 Cb -0.13 0.63 -0.05 0.00 -0.63 0.00 0.00 43.02 42.84 1x9u s PHE 39 CO 0.01 -0.87 0.82 0.00 -0.05 0.00 0.00 175.22 175.13 1x9u s ALA 40 N -3.46 3.32 0.15 1.99 0.00 -1.26 -4.70 121.76 117.80 1x9u s ALA 40 Ca 0.09 0.35 -0.34 0.00 0.00 0.00 0.00 51.96 52.06 1x9u s ALA 40 Cb -0.02 -3.08 -0.16 0.00 0.00 0.00 0.00 23.12 19.86 1x9u s ALA 40 CO -0.01 0.00 1.23 0.00 0.00 0.00 0.00 175.76 176.99 1x9u n ALA 41 N 3.01 -0.74 0.00 0.00 0.00 -1.26 -1.56 120.51 119.95 1x9u n ALA 41 Ca -0.01 0.48 0.00 0.00 0.00 0.00 0.00 53.44 53.91 1x9u n ALA 41 Cb 0.50 -2.06 0.00 0.00 0.00 0.00 0.00 19.45 17.90 1x9u n ALA 41 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1x9u n GLY 42 N 2.21 2.72 0.10 0.00 0.00 -1.26 -4.81 105.19 104.14 1x9u n GLY 42 Ca 0.16 0.00 0.04 0.00 0.00 0.00 0.00 46.02 46.22 1x9u n GLY 42 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1x9u n MET 43 N -1.96 0.62 -3.87 1.61 2.81 -0.60 -4.98 117.12 110.75 1x9u n MET 43 Ca 0.00 0.16 -0.09 0.00 -1.81 0.00 0.00 57.70 55.96 1x9u n MET 43 Cb 0.00 -1.79 -0.05 0.00 -0.71 0.00 0.00 33.22 30.66 1x9u n MET 43 CO 0.00 0.00 0.00 -1.01 1.51 0.00 0.00 175.97 176.47 1x9u s HIS 44 N -3.08 0.18 0.08 2.03 3.76 -1.25 -4.89 115.29 112.12 1x9u s HIS 44 Ca -0.03 -0.53 -0.01 0.00 -0.15 0.00 0.00 55.06 54.34 1x9u s HIS 44 Cb 0.09 0.17 0.00 0.00 1.11 0.00 0.00 32.58 33.95 1x9u s HIS 44 CO 0.81 -0.84 0.11 -0.40 -0.85 0.00 0.00 174.74 173.57 1x9u n ASP 45 N -0.29 -0.32 -3.93 1.40 5.68 -1.26 -4.89 116.55 112.93 1x9u n ASP 45 Ca -0.08 -1.40 -0.20 0.00 -0.50 0.00 0.00 54.79 52.61 1x9u n ASP 45 Cb 0.63 0.59 -0.16 0.00 -1.14 0.00 0.00 41.12 41.03 1x9u n ASP 45 CO 0.00 0.00 0.00 -0.69 -1.33 0.00 0.00 177.20 175.18 1x9u s VAL 46 N -2.55 0.62 -0.07 2.12 1.01 -0.59 -4.30 120.40 116.63 1x9u s VAL 46 Ca 0.06 -0.21 0.02 0.00 0.00 0.00 0.00 61.98 61.85 1x9u s VAL 46 Cb -0.00 -0.60 0.01 0.00 0.00 0.00 0.00 36.38 35.79 1x9u s VAL 46 CO 0.04 0.22 -0.13 0.00 0.00 0.00 0.00 175.10 175.23 1x9u s ALA 47 N 0.60 1.35 -0.18 5.51 0.00 -0.32 0.26 121.76 128.97 1x9u s ALA 47 Ca -0.09 -0.47 -0.16 0.00 0.00 0.00 0.00 51.96 51.25 1x9u s ALA 47 Cb -0.12 -0.59 -0.04 0.00 0.00 0.00 0.00 23.12 22.37 1x9u s ALA 47 CO 0.01 0.13 0.41 0.08 0.00 0.00 0.00 175.76 176.38 1x9u s VAL 48 N 0.64 5.21 0.21 0.00 1.01 -0.07 -1.50 120.40 125.89 1x9u s VAL 48 Ca -0.15 0.76 -0.00 0.00 0.00 0.00 0.00 61.98 62.59 1x9u s VAL 48 Cb -0.16 -3.74 -0.04 0.00 0.00 0.00 0.00 36.38 32.43 1x9u s VAL 48 CO 0.04 0.28 0.11 0.68 0.00 0.00 0.00 175.10 176.21 1x9u s VAL 49 N 1.05 0.21 0.83 2.92 -7.23 -0.45 -0.18 120.40 117.54 1x9u s VAL 49 Ca 0.21 -1.99 -0.12 0.00 -1.81 0.00 0.00 61.98 58.27 1x9u s VAL 49 Cb -0.15 -2.47 0.09 0.00 0.56 0.00 0.00 36.38 34.41 1x9u s VAL 49 CO 0.08 -0.07 1.12 0.42 -0.31 0.00 0.00 175.10 176.34 1x9u s THR 50 N -4.00 2.58 0.13 5.32 -4.23 -1.26 -3.99 115.64 110.18 1x9u s THR 50 Ca 0.36 0.19 -0.20 0.00 -1.18 0.00 0.00 61.69 60.86 1x9u s THR 50 Cb 0.07 -3.01 -0.04 0.00 1.34 0.00 0.00 72.50 70.86 1x9u s THR 50 CO 0.11 -0.25 1.72 0.50 -0.54 0.00 0.00 174.62 176.16 1x9u h LYS 51 N -1.17 0.05 -0.62 3.99 3.64 -1.97 -0.13 116.57 120.35 1x9u h LYS 51 Ca -0.48 -0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 58.89 1x9u h LYS 51 Cb 1.30 -0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 33.08 1x9u h LYS 51 CO 0.62 0.03 0.36 -0.44 -2.27 0.00 0.00 179.45 177.75 1x9u h ASP 52 N 0.05 0.76 0.22 4.20 3.32 -1.99 0.13 116.42 123.11 1x9u h ASP 52 Ca 0.09 -0.07 -0.04 0.00 0.02 0.00 0.00 57.03 57.02 1x9u h ASP 52 Cb 0.12 -0.19 -0.01 0.00 0.22 0.00 0.00 39.33 39.47 1x9u h ASP 52 CO -0.16 0.61 -0.21 0.00 -1.72 0.00 0.00 179.24 177.76 1x9u h ALA 53 N 1.18 1.62 0.33 3.45 0.00 -1.81 -1.48 119.26 122.55 1x9u h ALA 53 Ca 0.22 -0.19 -0.02 0.00 0.00 0.00 0.00 54.91 54.92 1x9u h ALA 53 Cb 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.76 1x9u h ALA 53 CO -0.04 0.26 -0.16 0.35 0.00 0.00 0.00 179.25 179.67 1x9u h PHE 54 N 0.00 -0.41 -0.99 0.00 3.57 -0.14 0.26 116.94 119.23 1x9u h PHE 54 Ca -0.00 -0.01 0.16 0.00 3.53 0.00 0.00 57.97 61.65 1x9u h PHE 54 Cb 0.38 0.14 -0.10 0.00 2.79 0.00 0.00 35.95 39.16 1x9u h PHE 54 CO 0.00 -0.07 0.60 -0.44 -2.23 0.00 0.00 178.31 176.17 1x9u h ASP 55 N -0.82 0.81 -0.49 0.41 3.32 -0.44 -2.24 116.42 116.98 1x9u h ASP 55 Ca -0.05 0.08 0.00 0.00 0.02 0.00 0.00 57.03 57.08 1x9u h ASP 55 Cb 0.52 -0.07 0.00 0.00 0.22 0.00 0.00 39.33 40.00 1x9u h ASP 55 CO 0.07 0.35 0.00 0.59 -1.72 0.00 0.00 179.24 178.53 1x9u n ASN 56 N -4.72 3.88 -3.97 6.45 3.02 -0.59 -4.97 115.26 114.37 1x9u n ASN 56 Ca 0.21 -2.34 -0.29 0.00 -0.03 0.00 0.00 54.58 52.13 1x9u n ASN 56 Cb 0.48 -0.44 0.00 0.00 -0.61 0.00 0.00 39.78 39.21 1x9u n ASN 56 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1x9u s LYS 58 N -6.58 4.03 0.20 0.00 2.47 0.71 -4.91 119.74 115.66 1x9u s LYS 58 Ca 0.45 1.25 0.18 0.00 -1.56 0.00 0.00 55.97 56.28 1x9u s LYS 58 Cb -0.23 -3.80 0.00 0.00 -1.46 0.00 0.00 37.83 32.34 1x9u s LYS 58 CO 0.86 -0.96 1.15 0.87 0.16 0.00 0.00 175.35 177.43 1x9u h LYS 59 N 8.63 0.00 -6.99 4.03 1.57 -1.90 -3.46 116.57 118.46 1x9u h LYS 59 Ca -0.24 0.00 -0.48 0.00 -1.87 0.00 0.00 60.65 58.06 1x9u h LYS 59 Cb 1.08 0.00 0.02 0.00 0.08 0.00 0.00 32.23 33.41 1x9u h LYS 59 CO 1.02 0.28 0.40 -1.21 -0.57 0.00 0.00 179.45 179.37 1x9u s GLU 60 N -3.04 4.10 -1.35 3.15 8.01 -1.26 -4.31 118.70 124.00 1x9u s GLU 60 Ca 0.01 1.46 -0.00 0.00 0.01 0.00 0.00 54.97 56.44 1x9u s GLU 60 Cb 0.08 -2.43 0.00 0.00 -4.31 0.00 0.00 34.13 27.47 1x9u s GLU 60 CO 0.77 -0.19 0.59 -1.71 0.01 0.00 0.00 175.26 174.73 1x9u n ASN 61 N -0.28 -0.86 -4.57 -0.19 4.05 -1.26 -4.97 115.26 107.18 1x9u n ASN 61 Ca 0.06 -0.89 -0.29 0.00 0.45 0.00 0.00 54.58 53.91 1x9u n ASN 61 Cb 0.50 -3.66 0.17 0.00 1.23 0.00 0.00 39.78 38.03 1x9u n ASN 61 CO 0.00 0.00 0.00 -2.16 -3.05 0.00 0.00 177.26 172.05 1x9u s PRO 62 N -6.21 0.38 0.11 1.20 0.04 -1.26 -4.96 135.00 124.30 1x9u s PRO 62 Ca 0.01 0.30 -0.14 0.00 0.04 0.00 0.00 61.00 61.21 1x9u s PRO 62 Cb -0.01 -1.75 -0.06 0.00 0.04 0.00 0.00 34.50 32.72 1x9u s PRO 62 CO 0.84 -2.72 1.47 0.82 0.04 0.00 0.00 177.00 177.45 1x9u h ILE 63 N -1.88 1.29 -3.88 0.56 2.04 -0.94 -3.46 117.51 111.25 1x9u h ILE 63 Ca -0.52 -1.35 -0.10 0.00 1.00 0.00 0.00 64.86 63.89 1x9u h ILE 63 Cb 1.32 1.43 -0.13 0.00 -0.74 0.00 0.00 36.82 38.71 1x9u h ILE 63 CO 0.55 0.44 -0.34 -0.44 0.00 0.00 0.00 178.15 178.36 1x9u s SER 64 N -6.49 0.07 -0.21 1.72 0.01 -1.09 -4.98 113.70 102.72 1x9u s SER 64 Ca -0.12 -0.82 -0.10 0.00 1.31 0.00 0.00 55.95 56.22 1x9u s SER 64 Cb 0.09 0.41 0.08 0.00 0.21 0.00 0.00 66.02 66.81 1x9u s SER 64 CO 0.83 -0.85 0.49 -2.28 0.41 0.00 0.00 173.24 171.84 1x9u s HIS 65 N -3.94 -0.81 -0.07 2.43 2.46 -1.26 -0.89 115.29 113.21 1x9u s HIS 65 Ca 0.14 1.61 0.01 0.00 0.47 0.00 0.00 55.06 57.29 1x9u s HIS 65 Cb 0.04 0.40 0.02 0.00 -0.13 0.00 0.00 32.58 32.90 1x9u s HIS 65 CO -0.03 -0.44 -0.09 -1.64 -2.47 0.00 0.00 174.74 170.07 1x9u s MET 66 N 1.88 1.45 -0.01 2.88 -1.94 0.14 -5.00 119.30 118.70 1x9u s MET 66 Ca -0.07 -0.30 0.15 0.00 -1.71 0.00 0.00 55.69 53.76 1x9u s MET 66 Cb -0.09 -1.32 -0.21 0.00 2.01 0.00 0.00 34.83 35.22 1x9u s MET 66 CO -0.15 -0.07 0.43 0.25 -0.01 0.00 0.00 175.02 175.47 1x9u n THR 67 N 4.15 0.00 -3.49 2.05 -2.24 -1.26 -1.54 114.28 111.95 1x9u n THR 67 Ca -0.21 -0.28 -0.38 0.00 -2.27 0.00 0.00 64.05 60.91 1x9u n THR 67 Cb 0.51 0.43 -0.09 0.00 -2.10 0.00 0.00 70.33 69.08 1x9u n THR 67 CO 0.00 0.00 0.00 -0.89 -0.57 0.00 0.00 175.07 173.61 1x9u s THR 68 N -2.83 5.25 0.38 4.28 2.01 -1.26 -4.44 115.64 119.03 1x9u s THR 68 Ca -0.02 0.41 -0.06 0.00 0.31 0.00 0.00 61.69 62.33 1x9u s THR 68 Cb 0.10 -3.62 -0.05 0.00 0.01 0.00 0.00 72.50 68.94 1x9u s THR 68 CO 0.62 0.23 0.68 -2.16 -0.69 0.00 0.00 174.62 173.31 1x9u s PRO 69 N 1.67 3.64 0.43 4.92 0.04 -1.26 -4.08 135.00 140.35 1x9u s PRO 69 Ca 0.12 0.17 -0.21 0.00 0.04 0.00 0.00 61.00 61.12 1x9u s PRO 69 Cb -0.15 -2.49 -0.11 0.00 0.04 0.00 0.00 34.50 31.78 1x9u s PRO 69 CO 0.09 0.01 0.94 -1.25 0.04 0.00 0.00 177.00 176.84 1x9u s PRO 70 N -4.05 4.23 -0.27 0.56 0.04 -1.26 -5.02 135.00 129.23 1x9u s PRO 70 Ca 0.47 1.11 -0.15 0.00 0.04 0.00 0.00 61.00 62.46 1x9u s PRO 70 Cb -0.10 -2.20 -0.03 0.00 0.04 0.00 0.00 34.50 32.21 1x9u s PRO 70 CO 0.35 -0.02 0.40 0.08 0.04 0.00 0.00 177.00 177.85 1x9u s VAL 71 N -2.17 5.15 -0.20 -0.36 1.01 -0.41 -4.93 120.40 118.50 1x9u s VAL 71 Ca 0.62 0.63 -0.01 0.00 0.00 0.00 0.00 61.98 63.21 1x9u s VAL 71 Cb -0.09 -3.73 0.00 0.00 0.00 0.00 0.00 36.38 32.57 1x9u s VAL 71 CO 0.13 0.14 -0.12 -0.54 0.00 0.00 0.00 175.10 174.71 1x9u s LYS 72 N 2.12 3.20 -0.15 2.72 1.02 -1.26 -0.31 119.74 127.09 1x9u s LYS 72 Ca 0.16 -0.72 0.01 0.00 0.02 0.00 0.00 55.97 55.43 1x9u s LYS 72 Cb -0.16 -2.78 0.02 0.00 -0.52 0.00 0.00 37.83 34.39 1x9u s LYS 72 CO 0.10 -0.17 -0.15 0.42 -0.92 0.00 0.00 175.35 174.62 1x9u s ILE 73 N 1.31 1.62 0.26 2.17 1.01 0.32 -4.96 121.20 122.94 1x9u s ILE 73 Ca 0.04 -0.67 -0.25 0.00 0.00 0.00 0.00 60.65 59.77 1x9u s ILE 73 Cb -0.14 -1.51 -0.09 0.00 0.01 0.00 0.00 42.46 40.73 1x9u s ILE 73 CO -0.07 0.47 0.85 -0.04 0.00 0.00 0.00 174.94 176.15 1x9u s MET 74 N 1.39 4.52 -0.52 2.79 -1.94 -1.26 -0.71 119.30 123.57 1x9u s MET 74 Ca 0.03 1.19 -0.16 0.00 -1.71 0.00 0.00 55.69 55.04 1x9u s MET 74 Cb -0.13 -2.96 0.11 0.00 2.01 0.00 0.00 34.83 33.85 1x9u s MET 74 CO -0.10 0.39 0.47 -0.51 -0.01 0.00 0.00 175.02 175.27 1x9u s LEU 75 N -1.76 5.96 -0.01 -0.03 1.43 0.02 -4.89 118.68 119.40 1x9u s LEU 75 Ca 0.44 -1.61 0.18 0.00 -1.03 0.00 0.00 54.13 52.11 1x9u s LEU 75 Cb -0.20 -2.21 -0.22 0.00 0.03 0.00 0.00 46.19 43.59 1x9u s LEU 75 CO 0.24 -0.79 0.64 0.59 0.23 0.00 0.00 176.35 177.26 1x9u n ASN 76 N 5.27 0.83 -4.19 2.29 3.02 -1.26 -0.39 115.26 120.82 1x9u n ASN 76 Ca -0.13 -0.61 -0.18 0.00 -0.03 0.00 0.00 54.58 53.63 1x9u n ASN 76 Cb 0.41 1.28 -0.12 0.00 -0.61 0.00 0.00 39.78 40.75 1x9u n ASN 76 CO 0.00 0.00 0.00 0.42 -2.62 0.00 0.00 177.26 175.06 1x9u s THR 77 N -2.88 1.15 0.67 3.41 -4.23 -1.26 -4.84 115.64 107.65 1x9u s THR 77 Ca 0.02 -1.44 -0.11 0.00 -1.18 0.00 0.00 61.69 58.99 1x9u s THR 77 Cb 0.13 -1.21 -0.01 0.00 1.34 0.00 0.00 72.50 72.75 1x9u s THR 77 CO 0.74 -0.30 1.06 0.42 -0.54 0.00 0.00 174.62 176.00 1x9u s THR 78 N -1.59 4.18 0.00 3.99 -4.23 -1.26 -4.74 115.64 111.99 1x9u s THR 78 Ca 0.01 0.71 0.00 0.00 -1.18 0.00 0.00 61.69 61.23 1x9u s THR 78 Cb -0.08 -3.62 0.00 0.00 1.34 0.00 0.00 72.50 70.14 1x9u s THR 78 CO 0.02 -0.93 0.00 0.61 -0.54 0.00 0.00 174.62 173.79 1x9u n GLY 79 N -2.57 1.17 3.76 3.99 0.00 0.29 -4.86 105.19 106.96 1x9u n GLY 79 Ca 0.07 -2.16 -0.41 0.00 0.00 0.00 0.00 46.02 43.51 1x9u n GLY 79 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 1x9u s PRO 80 N -1.41 4.20 -0.02 1.61 0.02 -1.26 -1.04 135.00 137.11 1x9u s PRO 80 Ca 0.00 2.43 0.03 0.00 0.02 0.00 0.00 61.00 63.47 1x9u s PRO 80 Cb 0.00 -3.05 -0.00 0.00 0.02 0.00 0.00 34.50 31.47 1x9u s PRO 80 CO 0.00 -0.48 -0.09 -0.65 -0.33 0.00 0.00 177.00 175.45 1x9u s GLN 81 N -0.93 0.84 -0.02 5.54 -1.52 -0.47 -4.94 119.66 118.16 1x9u s GLN 81 Ca 0.58 -0.32 0.04 0.00 -1.95 0.00 0.00 55.36 53.71 1x9u s GLN 81 Cb -0.44 -0.80 -0.01 0.00 -0.22 0.00 0.00 33.01 31.54 1x9u s GLN 81 CO 0.50 0.16 -0.15 0.71 -0.25 0.00 0.00 175.29 176.26 1x9u s TYR 82 N -0.03 1.44 0.01 0.91 1.51 -1.26 -1.51 117.35 118.42 1x9u s TYR 82 Ca 0.01 -0.33 0.02 0.00 -1.01 0.00 0.00 57.07 55.76 1x9u s TYR 82 Cb -0.06 -0.95 -0.01 0.00 -0.11 0.00 0.00 41.96 40.83 1x9u s TYR 82 CO -0.00 -0.08 -0.07 0.71 -1.11 0.00 0.00 175.55 175.00 1x9u s TYR 83 N -0.17 0.59 0.08 2.71 1.51 0.36 -1.34 117.35 121.09 1x9u s TYR 83 Ca 0.02 -0.22 -0.01 0.00 -1.01 0.00 0.00 57.07 55.85 1x9u s TYR 83 Cb -0.08 -0.37 -0.04 0.00 -0.11 0.00 0.00 41.96 41.36 1x9u s TYR 83 CO 0.00 -0.03 0.00 0.96 -1.11 0.00 0.00 175.55 175.38 1x9u s ILE 84 N -0.50 0.18 -0.14 2.71 -4.36 -0.56 -0.27 121.20 118.25 1x9u s ILE 84 Ca -0.01 -1.85 -0.07 0.00 -0.26 0.00 0.00 60.65 58.46 1x9u s ILE 84 Cb -0.05 -1.71 -0.04 0.00 1.25 0.00 0.00 42.46 41.91 1x9u s ILE 84 CO 0.00 -0.81 0.11 0.00 0.24 0.00 0.00 174.94 174.48 1x9u n THR 86 N 2.63 0.46 -2.70 0.00 -2.24 -1.26 -3.69 114.28 107.48 1x9u n THR 86 Ca -0.18 -0.65 -0.42 0.00 -2.27 0.00 0.00 64.05 60.53 1x9u n THR 86 Cb 0.54 0.77 -0.03 0.00 -2.10 0.00 0.00 70.33 69.50 1x9u n THR 86 CO 0.00 0.00 0.00 -0.69 -0.57 0.00 0.00 175.07 173.81 1x9u s VAL 87 N -1.54 4.73 0.00 2.28 1.01 -1.26 -4.92 120.40 120.69 1x9u s VAL 87 Ca 0.37 2.03 0.00 0.00 0.00 0.00 0.00 61.98 64.38 1x9u s VAL 87 Cb 0.21 -4.30 0.00 0.00 0.00 0.00 0.00 36.38 32.29 1x9u s VAL 87 CO 0.30 0.20 0.00 0.61 0.00 0.00 0.00 175.10 176.20 1x9u n GLY 88 N 2.75 2.49 0.99 4.51 0.00 -1.26 -2.03 105.19 112.64 1x9u n GLY 88 Ca 0.05 -0.04 0.09 0.00 0.00 0.00 0.00 46.02 46.13 1x9u n GLY 88 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1x9u n ASP 89 N 0.98 2.87 -0.29 1.61 5.75 -1.26 -4.62 116.55 121.59 1x9u n ASP 89 Ca 0.00 -1.98 0.05 0.00 -0.01 0.00 0.00 54.79 52.85 1x9u n ASP 89 Cb 0.00 -0.34 0.20 0.00 -1.03 0.00 0.00 41.12 39.95 1x9u n ASP 89 CO 0.00 0.00 0.00 0.45 -0.11 0.00 0.00 177.20 177.54 1x9u h HIS 90 N 3.22 0.79 -0.20 2.11 -0.00 -1.71 -1.52 115.15 117.84 1x9u h HIS 90 Ca 0.00 0.03 -0.03 0.00 -0.00 0.00 0.00 60.37 60.37 1x9u h HIS 90 Cb 0.73 -0.23 -0.01 0.00 -0.00 0.00 0.00 27.41 27.91 1x9u h HIS 90 CO 0.34 0.24 -0.00 0.00 -0.00 0.00 0.00 177.93 178.51 1x9u h ARG 92 N 0.12 0.00 -0.63 0.00 9.65 -1.63 0.78 114.38 122.67 1x9u h ARG 92 Ca 0.06 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 58.94 1x9u h ARG 92 Cb 0.39 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.97 1x9u h ARG 92 CO 0.01 0.00 0.00 1.33 2.80 0.00 0.00 179.97 184.11 1x9u n VAL 93 N -3.95 1.11 0.00 0.20 0.24 -0.81 -4.95 118.33 110.17 1x9u n VAL 93 Ca 0.05 -1.03 0.00 0.00 -2.04 0.00 0.00 64.34 61.31 1x9u n VAL 93 Cb 0.46 0.45 0.00 0.00 -1.47 0.00 0.00 33.84 33.28 1x9u n VAL 93 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1x9u n GLY 94 N 1.30 0.93 3.53 7.63 0.00 0.27 -3.97 105.19 114.87 1x9u n GLY 94 Ca 0.22 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.81 1x9u n GLY 94 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1x9u s GLN 95 N -0.15 3.92 0.06 1.61 0.74 0.14 -4.57 119.66 121.40 1x9u s GLN 95 Ca 0.00 -2.02 -0.27 0.00 0.05 0.00 0.00 55.36 53.12 1x9u s GLN 95 Cb 0.00 -5.30 0.07 0.00 1.10 0.00 0.00 33.01 28.88 1x9u s GLN 95 CO 0.00 -2.05 0.67 -1.59 -0.55 0.00 0.00 175.29 171.76 1x9u s LYS 96 N 3.38 1.14 -0.03 1.67 -2.85 -1.26 -2.19 119.74 119.59 1x9u s LYS 96 Ca 0.47 -0.16 -0.02 0.00 -1.00 0.00 0.00 55.97 55.26 1x9u s LYS 96 Cb 0.00 0.53 0.01 0.00 -2.06 0.00 0.00 37.83 36.32 1x9u s LYS 96 CO 0.01 -0.44 0.06 -1.17 0.10 0.00 0.00 175.35 173.91 1x9u s LEU 97 N -2.08 1.56 -0.09 2.77 2.96 0.63 -4.68 118.68 119.75 1x9u s LEU 97 Ca -0.03 0.13 0.02 0.00 -0.22 0.00 0.00 54.13 54.02 1x9u s LEU 97 Cb -0.01 0.18 0.02 0.00 0.50 0.00 0.00 46.19 46.88 1x9u s LEU 97 CO -0.04 -0.05 -0.13 -0.55 -1.32 0.00 0.00 176.35 174.27 1x9u s SER 98 N 0.31 2.06 0.20 3.68 0.15 -1.26 -0.49 113.70 118.35 1x9u s SER 98 Ca -0.02 -0.34 -0.00 0.00 0.70 0.00 0.00 55.95 56.28 1x9u s SER 98 Cb -0.03 -0.92 -0.04 0.00 -1.71 0.00 0.00 66.02 63.31 1x9u s SER 98 CO -0.01 0.01 0.09 0.27 1.20 0.00 0.00 173.24 174.80 1x9u s ILE 99 N 0.91 0.26 -0.15 6.45 -4.36 -0.57 -4.98 121.20 118.77 1x9u s ILE 99 Ca -0.09 -1.98 -0.01 0.00 -0.26 0.00 0.00 60.65 58.30 1x9u s ILE 99 Cb -0.15 -2.41 0.04 0.00 1.25 0.00 0.00 42.46 41.19 1x9u s ILE 99 CO 0.01 -0.15 -0.02 0.21 0.24 0.00 0.00 174.94 175.23 1x9u s ASN 100 N -3.18 2.54 0.10 4.36 2.47 -1.26 -1.37 114.94 118.60 1x9u s ASN 100 Ca 0.34 -0.55 -0.27 0.00 0.42 0.00 0.00 52.86 52.79 1x9u s ASN 100 Cb 0.07 -0.74 -0.06 0.00 -1.45 0.00 0.00 41.25 39.07 1x9u s ASN 100 CO 0.10 -0.21 0.86 -0.69 -3.72 0.00 0.00 177.10 173.44 1x9u s VAL 101 N 1.76 4.54 0.45 -5.21 1.01 -0.21 -4.50 120.40 118.24 1x9u s VAL 101 Ca 0.02 1.86 0.06 0.00 0.00 0.00 0.00 61.98 63.91 1x9u s VAL 101 Cb -0.15 -4.22 -0.04 0.00 0.00 0.00 0.00 36.38 31.97 1x9u s VAL 101 CO -0.07 0.37 0.13 0.68 0.00 0.00 0.00 175.10 176.21 1x9u s VAL 102 N -0.25 1.89 0.79 2.92 -7.23 -0.39 -0.55 120.40 117.58 1x9u s VAL 102 Ca 0.42 -1.81 -0.14 0.00 -1.81 0.00 0.00 61.98 58.64 1x9u s VAL 102 Cb -0.22 -2.70 0.05 0.00 0.56 0.00 0.00 36.38 34.07 1x9u s VAL 102 CO 0.27 0.00 1.07 0.61 -0.31 0.00 0.00 175.10 176.74 1x9u n GLY 103 N -1.25 -0.29 0.00 2.32 0.00 -1.26 -1.52 105.19 103.19 1x9u n GLY 103 Ca -0.06 -0.45 0.01 0.00 0.00 0.00 0.00 46.02 45.52 1x9u n GLY 103 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32