#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xs3 s ARG 11 N 0.00 0.14 -0.16 0.03 3.52 -1.26 -4.99 118.95 116.23 1xs3 s ARG 11 Ca 0.00 -0.20 0.00 0.00 -0.13 0.00 0.00 55.73 55.40 1xs3 s ARG 11 Cb 0.00 -1.44 -0.10 0.00 -1.56 0.00 0.00 34.95 31.85 1xs3 s ARG 11 CO 0.00 -0.81 -0.15 1.17 -0.81 0.00 0.00 175.30 174.70 1xs3 n LYS 12 N 5.28 0.40 -3.42 5.12 4.81 -1.26 -5.05 118.16 124.03 1xs3 n LYS 12 Ca -0.06 0.10 -0.18 0.00 -0.87 0.00 0.00 58.31 57.30 1xs3 n LYS 12 Cb 0.46 -1.30 0.07 0.00 0.02 0.00 0.00 35.03 34.29 1xs3 n LYS 12 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 1xs3 n ARG 13 N -3.05 -4.07 -1.16 1.64 5.12 -1.26 -4.98 116.66 108.89 1xs3 n ARG 13 Ca -0.29 0.78 -0.29 0.00 -1.93 0.00 0.00 57.85 56.13 1xs3 n ARG 13 Cb 0.79 -5.58 0.19 0.00 -1.16 0.00 0.00 32.46 26.70 1xs3 n ARG 13 CO 0.00 0.00 0.00 -1.25 -1.93 0.00 0.00 177.63 174.45 1xs3 s PRO 14 N -5.12 0.18 -0.42 5.56 0.04 -1.26 -4.98 135.00 128.99 1xs3 s PRO 14 Ca 0.23 0.43 0.04 0.00 0.04 0.00 0.00 61.00 61.74 1xs3 s PRO 14 Cb -0.04 -1.72 0.49 0.00 0.04 0.00 0.00 34.50 33.27 1xs3 s PRO 14 CO 0.76 -2.88 1.60 1.47 0.04 0.00 0.00 177.00 177.99 1xs3 n LEU 15 N -4.27 5.73 0.00 -3.56 -0.00 -1.26 -4.25 117.00 109.39 1xs3 n LEU 15 Ca 0.06 -4.24 0.00 0.00 -0.00 0.00 0.00 56.01 51.83 1xs3 n LEU 15 Cb 0.58 -0.67 0.00 0.00 -0.00 0.00 0.00 43.42 43.33 1xs3 n LEU 15 CO 0.56 1.58 0.00 0.47 -0.00 0.00 0.00 177.39 180.01 1xs3 n ASP 16 N -0.93 0.00 0.22 1.45 9.92 -1.26 -4.67 116.55 121.28 1xs3 n ASP 16 Ca 0.48 0.00 0.08 0.00 -0.53 0.00 0.00 54.79 54.82 1xs3 n ASP 16 Cb 0.95 0.00 0.49 0.00 -0.64 0.00 0.00 41.12 41.92 1xs3 n ASP 16 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1xs3 h ALA 17 N 0.00 1.22 -0.05 2.24 0.00 -1.84 -2.51 119.26 118.32 1xs3 h ALA 17 Ca 0.00 -0.24 -0.04 0.00 0.00 0.00 0.00 54.91 54.62 1xs3 h ALA 17 Cb 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.75 1xs3 h ALA 17 CO 0.00 0.33 -0.14 1.49 0.00 0.00 0.00 179.25 180.94 1xs3 h GLU 18 N 0.00 0.19 -0.27 0.00 4.81 -1.86 0.42 114.58 117.87 1xs3 h GLU 18 Ca -0.00 -0.13 -0.01 0.00 -0.13 0.00 0.00 59.36 59.09 1xs3 h GLU 18 Cb 0.61 0.02 -0.01 0.00 0.63 0.00 0.00 28.75 30.00 1xs3 h GLU 18 CO 0.03 0.74 0.14 0.00 -0.73 0.00 0.00 179.01 179.19 1xs3 h THR 19 N -0.33 1.12 -0.28 0.32 1.03 -1.79 -0.25 112.91 112.74 1xs3 h THR 19 Ca -0.00 -0.33 -0.14 0.00 -0.01 0.00 0.00 66.41 65.93 1xs3 h THR 19 Cb 0.74 0.86 -0.01 0.00 -1.07 0.00 0.00 68.15 68.67 1xs3 h THR 19 CO 0.03 0.12 -0.39 0.16 -0.01 0.00 0.00 175.52 175.43 1xs3 h ILE 20 N 0.32 1.29 -0.00 0.00 -0.00 -1.53 -1.55 117.51 116.04 1xs3 h ILE 20 Ca 0.09 -1.56 -0.00 0.00 -0.00 0.00 0.00 64.86 63.39 1xs3 h ILE 20 Cb 0.07 1.50 -0.00 0.00 -0.00 0.00 0.00 36.82 38.39 1xs3 h ILE 20 CO -0.01 0.50 0.00 -0.09 -0.00 0.00 0.00 178.15 178.55 1xs3 h ARG 21 N 0.54 0.00 -0.58 0.16 2.43 -0.68 -1.72 114.38 114.53 1xs3 h ARG 21 Ca 0.05 -0.00 -0.05 0.00 -0.81 0.00 0.00 59.98 59.16 1xs3 h ARG 21 Cb 0.92 -0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.44 1xs3 h ARG 21 CO 0.08 0.18 0.15 1.57 -1.51 0.00 0.00 179.97 180.44 1xs3 h LYS 22 N -0.18 0.93 -0.11 0.20 2.10 -1.05 0.53 116.57 119.00 1xs3 h LYS 22 Ca 0.00 -0.22 0.03 0.00 -2.00 0.00 0.00 60.65 58.46 1xs3 h LYS 22 Cb 0.18 -0.12 -0.03 0.00 -0.90 0.00 0.00 32.23 31.35 1xs3 h LYS 22 CO -0.00 0.85 -0.08 -0.07 -2.00 0.00 0.00 179.45 178.15 1xs3 h LEU 23 N 0.84 -0.26 -0.31 7.07 -0.00 -1.19 0.06 115.31 121.52 1xs3 h LEU 23 Ca 0.18 0.06 -0.08 0.00 -0.00 0.00 0.00 57.88 58.04 1xs3 h LEU 23 Cb 0.33 0.13 -0.01 0.00 -0.00 0.00 0.00 40.66 41.12 1xs3 h LEU 23 CO 0.00 -0.11 -0.12 0.40 -0.00 0.00 0.00 178.44 178.61 1xs3 h ILE 24 N -0.09 1.29 -0.67 1.22 2.04 -1.22 -1.68 117.51 118.40 1xs3 h ILE 24 Ca 0.07 -1.20 0.09 0.00 1.00 0.00 0.00 64.86 64.82 1xs3 h ILE 24 Cb 0.19 1.42 -0.04 0.00 -0.74 0.00 0.00 36.82 37.65 1xs3 h ILE 24 CO -0.17 0.39 0.44 -0.33 0.00 0.00 0.00 178.15 178.48 1xs3 h GLU 25 N 0.39 0.53 0.05 2.37 5.08 -0.62 -1.24 114.58 121.14 1xs3 h GLU 25 Ca 0.07 -0.03 -0.19 0.00 -1.00 0.00 0.00 59.36 58.21 1xs3 h GLU 25 Cb 0.63 -0.12 0.02 0.00 0.50 0.00 0.00 28.75 29.78 1xs3 h GLU 25 CO 0.04 0.35 -0.77 1.03 -1.00 0.00 0.00 179.01 178.66 1xs3 h SER 26 N 0.55 0.60 -0.21 1.42 0.87 -0.82 -3.33 113.55 112.63 1xs3 h SER 26 Ca 0.30 -0.81 0.03 0.00 -1.23 0.00 0.00 61.79 60.08 1xs3 h SER 26 Cb 0.47 -0.19 -0.03 0.00 -0.44 0.00 0.00 62.40 62.21 1xs3 h SER 26 CO -0.10 1.34 0.04 1.23 -0.53 0.00 0.00 176.83 178.81 1xs3 h GLY 27 N -0.07 0.23 -7.70 5.77 0.00 -0.61 -3.37 103.07 97.31 1xs3 h GLY 27 Ca -0.11 -0.01 -0.67 0.00 0.00 0.00 0.00 47.33 46.54 1xs3 h GLY 27 CO 0.15 -0.00 -0.71 1.08 0.00 0.00 0.00 176.54 177.05 1xs3 s LEU 28 N -10.30 4.54 0.28 3.11 1.43 -0.53 -4.96 118.68 112.25 1xs3 s LEU 28 Ca -0.13 -1.96 0.24 0.00 -1.03 0.00 0.00 54.13 51.25 1xs3 s LEU 28 Cb 0.10 -1.64 1.02 0.00 0.03 0.00 0.00 46.19 45.69 1xs3 s LEU 28 CO 0.69 -0.36 1.73 1.55 0.23 0.00 0.00 176.35 180.19 1xs3 h PRO 29 N 7.71 0.00 0.00 1.29 0.13 -1.74 -2.34 132.00 137.05 1xs3 h PRO 29 Ca -0.09 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.04 1xs3 h PRO 29 Cb 1.03 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.16 1xs3 h PRO 29 CO 0.53 0.00 -0.83 -0.85 -0.23 0.00 0.00 178.00 176.63 1xs3 n GLU 30 N -2.30 0.01 -4.34 0.86 0.28 -1.26 -4.86 120.64 109.03 1xs3 n GLU 30 Ca 0.02 -0.00 -0.34 0.00 -0.16 0.00 0.00 57.16 56.68 1xs3 n GLU 30 Cb 0.23 -1.50 -0.13 0.00 1.43 0.00 0.00 31.44 31.47 1xs3 n GLU 30 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1xs3 s ALA 31 N -3.01 2.86 -0.30 -1.84 0.00 -0.88 -4.70 121.76 113.89 1xs3 s ALA 31 Ca 0.09 -0.95 -0.10 0.00 0.00 0.00 0.00 51.96 51.00 1xs3 s ALA 31 Cb 0.16 -1.53 -0.02 0.00 0.00 0.00 0.00 23.12 21.74 1xs3 s ALA 31 CO 0.81 0.02 0.16 0.50 0.00 0.00 0.00 175.76 177.25 1xs3 s ARG 32 N 0.71 3.54 -0.13 0.00 3.52 -0.24 -4.67 118.95 121.68 1xs3 s ARG 32 Ca -0.03 -0.59 -0.01 0.00 -0.13 0.00 0.00 55.73 54.97 1xs3 s ARG 32 Cb -0.15 -3.58 -0.02 0.00 -1.56 0.00 0.00 34.95 29.64 1xs3 s ARG 32 CO 0.02 -0.34 -0.09 0.08 -0.81 0.00 0.00 175.30 174.17 1xs3 s VAL 33 N 1.66 3.45 -0.10 7.11 1.01 -1.26 -1.22 120.40 131.05 1xs3 s VAL 33 Ca 0.06 -0.53 -0.02 0.00 0.00 0.00 0.00 61.98 61.49 1xs3 s VAL 33 Cb -0.17 -2.47 0.04 0.00 0.00 0.00 0.00 36.38 33.78 1xs3 s VAL 33 CO 0.07 0.52 0.01 -0.62 0.00 0.00 0.00 175.10 175.09 1xs3 s ASP 34 N 0.22 1.89 -0.02 3.32 -1.08 -0.25 -4.89 116.67 115.86 1xs3 s ASP 34 Ca -0.06 -0.25 0.05 0.00 -0.52 0.00 0.00 52.55 51.77 1xs3 s ASP 34 Cb -0.15 -0.47 -0.01 0.00 -1.46 0.00 0.00 42.92 40.83 1xs3 s ASP 34 CO 0.04 -0.22 -0.17 0.54 0.52 0.00 0.00 175.17 175.88 1xs3 s VAL 35 N 1.95 1.34 -0.09 1.11 0.11 -1.26 -0.17 120.40 123.39 1xs3 s VAL 35 Ca 0.04 -0.72 -0.01 0.00 -2.93 0.00 0.00 61.98 58.36 1xs3 s VAL 35 Cb -0.13 -1.12 0.03 0.00 -1.53 0.00 0.00 36.38 33.62 1xs3 s VAL 35 CO -0.06 0.38 -0.04 -1.10 -3.33 0.00 0.00 175.10 170.95 1xs3 s GLN 36 N -0.34 1.12 0.00 1.54 -0.21 -0.03 -4.75 119.66 116.99 1xs3 s GLN 36 Ca 0.05 -0.10 0.00 0.00 0.02 0.00 0.00 55.36 55.33 1xs3 s GLN 36 Cb -0.07 -1.30 0.00 0.00 1.00 0.00 0.00 33.01 32.64 1xs3 s GLN 36 CO -0.00 -0.27 0.00 0.41 -2.12 0.00 0.00 175.29 173.31 1xs3 n GLY 37 N 4.97 -0.00 3.54 3.09 0.00 -1.26 -1.55 105.19 113.98 1xs3 n GLY 37 Ca -0.11 -0.85 -0.11 0.00 0.00 0.00 0.00 46.02 44.95 1xs3 n GLY 37 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1xs3 s GLU 38 N -1.89 0.75 0.57 1.61 2.56 -1.26 -4.63 118.70 116.41 1xs3 s GLU 38 Ca 0.00 -0.00 -0.21 0.00 0.00 0.00 0.00 54.97 54.76 1xs3 s GLU 38 Cb 0.00 0.35 -0.04 0.00 2.00 0.00 0.00 34.13 36.44 1xs3 s GLU 38 CO 0.00 -0.27 1.26 -0.25 -0.56 0.00 0.00 175.26 175.44 1xs3 n ASP 39 N 0.40 2.15 0.00 -1.70 8.00 -1.26 -1.76 116.55 122.38 1xs3 n ASP 39 Ca -0.11 0.92 0.00 0.00 0.71 0.00 0.00 54.79 56.31 1xs3 n ASP 39 Cb 0.59 -1.53 0.00 0.00 -0.02 0.00 0.00 41.12 40.16 1xs3 n ASP 39 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1xs3 n GLY 40 N 0.91 2.44 3.57 0.44 0.00 -1.26 -4.89 105.19 106.40 1xs3 n GLY 40 Ca 0.12 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.89 1xs3 n GLY 40 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1xs3 s VAL 41 N -2.42 2.48 -0.49 1.61 1.01 -0.73 -4.81 120.40 117.05 1xs3 s VAL 41 Ca 0.00 -2.13 -0.28 0.00 0.00 0.00 0.00 61.98 59.57 1xs3 s VAL 41 Cb 0.00 -2.67 0.01 0.00 0.00 0.00 0.00 36.38 33.72 1xs3 s VAL 41 CO 0.00 -0.23 1.40 -1.38 0.00 0.00 0.00 175.10 174.89 1xs3 s HIS 42 N -2.55 2.36 0.37 5.22 -3.43 -1.26 -4.62 115.29 111.38 1xs3 s HIS 42 Ca 0.33 0.59 0.08 0.00 -0.80 0.00 0.00 55.06 55.26 1xs3 s HIS 42 Cb 0.00 -4.35 -0.07 0.00 -1.43 0.00 0.00 32.58 26.73 1xs3 s HIS 42 CO 0.18 -1.94 -0.03 -0.59 -2.00 0.00 0.00 174.74 170.35 1xs3 s PHE 43 N 5.72 2.47 -0.09 0.38 -0.12 -1.26 -4.80 117.98 120.28 1xs3 s PHE 43 Ca 0.57 -0.57 0.01 0.00 -0.05 0.00 0.00 56.93 56.89 1xs3 s PHE 43 Cb -0.12 -1.58 -0.02 0.00 -0.63 0.00 0.00 43.02 40.67 1xs3 s PHE 43 CO 0.29 0.50 -0.13 -2.00 -0.05 0.00 0.00 175.22 173.84 1xs3 s GLU 44 N -3.67 2.96 -0.12 1.99 -6.30 -0.59 -3.32 118.70 109.64 1xs3 s GLU 44 Ca 0.34 -0.67 0.00 0.00 -2.50 0.00 0.00 54.97 52.14 1xs3 s GLU 44 Cb 0.05 -2.53 0.02 0.00 0.00 0.00 0.00 34.13 31.67 1xs3 s GLU 44 CO 0.18 0.43 -0.11 0.00 0.02 0.00 0.00 175.26 175.78 1xs3 s ALA 45 N -0.22 1.55 -0.25 6.30 0.00 0.32 -0.85 121.76 128.61 1xs3 s ALA 45 Ca 0.01 -0.68 0.02 0.00 0.00 0.00 0.00 51.96 51.31 1xs3 s ALA 45 Cb -0.13 -0.93 0.06 0.00 0.00 0.00 0.00 23.12 22.11 1xs3 s ALA 45 CO 0.03 -0.33 -0.11 0.99 0.00 0.00 0.00 175.76 176.34 1xs3 s THR 46 N 1.48 2.01 -0.06 0.00 2.01 0.75 -2.93 115.64 118.92 1xs3 s THR 46 Ca 0.02 -1.48 0.03 0.00 0.31 0.00 0.00 61.69 60.57 1xs3 s THR 46 Cb -0.13 -2.13 -0.03 0.00 0.01 0.00 0.00 72.50 70.22 1xs3 s THR 46 CO -0.08 0.01 -0.12 0.68 -0.69 0.00 0.00 174.62 174.43 1xs3 s VAL 47 N 1.18 3.30 -0.09 3.82 -7.23 -0.89 -1.10 120.40 119.40 1xs3 s VAL 47 Ca -0.07 -0.64 -0.01 0.00 -1.81 0.00 0.00 61.98 59.45 1xs3 s VAL 47 Cb -0.19 -2.32 0.03 0.00 0.56 0.00 0.00 36.38 34.46 1xs3 s VAL 47 CO -0.06 0.59 -0.01 0.54 -0.31 0.00 0.00 175.10 175.86 1xs3 s VAL 48 N -0.76 0.50 -0.04 1.32 0.11 -0.35 -3.58 120.40 117.60 1xs3 s VAL 48 Ca 0.12 -0.03 -0.30 0.00 -2.93 0.00 0.00 61.98 58.84 1xs3 s VAL 48 Cb -0.11 -0.68 0.11 0.00 -1.53 0.00 0.00 36.38 34.17 1xs3 s VAL 48 CO 0.01 0.22 1.00 -0.94 -3.33 0.00 0.00 175.10 172.06 1xs3 s SER 49 N 1.91 -0.27 0.48 3.54 1.04 -0.67 -1.08 113.70 118.66 1xs3 s SER 49 Ca 0.04 -0.05 0.27 0.00 0.48 0.00 0.00 55.95 56.69 1xs3 s SER 49 Cb -0.13 0.32 1.12 0.00 0.10 0.00 0.00 66.02 67.44 1xs3 s SER 49 CO -0.06 -0.54 1.91 1.55 0.98 0.00 0.00 173.24 177.08 1xs3 h PRO 50 N 2.00 0.00 -0.95 4.02 0.13 -1.84 -3.17 132.00 132.18 1xs3 h PRO 50 Ca -0.19 0.00 0.25 0.00 -0.87 0.00 0.00 66.00 65.19 1xs3 h PRO 50 Cb 1.22 0.00 -0.13 0.00 0.13 0.00 0.00 31.00 32.22 1xs3 h PRO 50 CO 0.28 0.17 0.47 0.00 -0.23 0.00 0.00 178.00 178.68 1xs3 h ALA 51 N 1.83 1.63 -0.32 -0.56 0.00 -1.96 0.61 119.26 120.49 1xs3 h ALA 51 Ca -0.00 0.17 -0.18 0.00 0.00 0.00 0.00 54.91 54.89 1xs3 h ALA 51 Cb 0.62 0.13 -0.10 0.00 0.00 0.00 0.00 17.79 18.44 1xs3 h ALA 51 CO 0.02 -0.39 0.23 1.19 0.00 0.00 0.00 179.25 180.30 1xs3 n PHE 52 N -5.03 1.01 -1.58 0.00 3.72 -1.20 -4.81 117.46 109.58 1xs3 n PHE 52 Ca 0.25 -1.11 -0.40 0.00 -0.05 0.00 0.00 57.45 56.15 1xs3 n PHE 52 Cb 0.75 -0.56 0.03 0.00 -0.94 0.00 0.00 39.48 38.77 1xs3 n PHE 52 CO 0.00 0.00 0.00 1.55 -0.05 0.00 0.00 176.76 178.26 1xs3 n VAL 53 N 0.15 2.74 0.00 -4.37 3.14 0.21 -3.76 118.33 116.44 1xs3 n VAL 53 Ca 0.20 -0.50 0.00 0.00 -2.96 0.00 0.00 64.34 61.08 1xs3 n VAL 53 Cb 0.80 -1.03 0.00 0.00 -1.06 0.00 0.00 33.84 32.56 1xs3 n VAL 53 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1xs3 n GLY 54 N 1.36 0.29 3.06 7.55 0.00 -1.26 -3.98 105.19 112.22 1xs3 n GLY 54 Ca 0.11 0.39 -0.32 0.00 0.00 0.00 0.00 46.02 46.20 1xs3 n GLY 54 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1xs3 s LYS 55 N 0.00 2.28 -0.28 1.61 0.00 -1.26 -5.04 119.74 117.05 1xs3 s LYS 55 Ca 0.00 -1.17 -0.28 0.00 0.00 0.00 0.00 55.97 54.52 1xs3 s LYS 55 Cb 0.00 -2.75 -0.06 0.00 0.00 0.00 0.00 37.83 35.02 1xs3 s LYS 55 CO 0.00 -0.49 2.26 0.00 0.00 0.00 0.00 175.35 177.12 1xs3 n ALA 56 N 4.52 1.56 -1.22 0.59 0.00 -1.25 -4.94 120.51 119.76 1xs3 n ALA 56 Ca -0.15 -0.36 -0.30 0.00 0.00 0.00 0.00 53.44 52.62 1xs3 n ALA 56 Cb 0.44 -2.95 0.11 0.00 0.00 0.00 0.00 19.45 17.06 1xs3 n ALA 56 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 1xs3 s PRO 57 N 6.72 1.76 0.58 0.00 0.04 -1.26 -4.79 135.00 138.05 1xs3 s PRO 57 Ca 1.01 1.01 0.28 0.00 0.04 0.00 0.00 61.00 63.34 1xs3 s PRO 57 Cb -0.35 -1.85 1.61 0.00 0.04 0.00 0.00 34.50 33.95 1xs3 s PRO 57 CO 0.35 -1.95 2.08 1.25 0.04 0.00 0.00 177.00 178.77 1xs3 h LEU 58 N -1.34 0.00 0.26 -3.56 5.85 -1.98 -1.92 115.31 112.62 1xs3 h LEU 58 Ca -0.46 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.24 1xs3 h LEU 58 Cb 1.26 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.29 1xs3 h LEU 58 CO 0.53 0.00 -0.13 0.00 -0.34 0.00 0.00 178.44 178.50 1xs3 h ALA 59 N 1.75 -0.36 -0.29 1.25 0.00 -1.98 0.20 119.26 119.83 1xs3 h ALA 59 Ca 0.11 -0.08 -0.11 0.00 0.00 0.00 0.00 54.91 54.83 1xs3 h ALA 59 Cb 0.57 0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.50 1xs3 h ALA 59 CO -0.00 -0.70 -0.26 0.00 0.00 0.00 0.00 179.25 178.28 1xs3 h ARG 60 N -0.36 0.69 0.21 0.00 2.47 -1.73 -0.65 114.38 115.01 1xs3 h ARG 60 Ca -0.03 -0.36 -0.00 0.00 -1.26 0.00 0.00 59.98 58.33 1xs3 h ARG 60 Cb 0.28 0.01 -0.01 0.00 -1.65 0.00 0.00 29.97 28.60 1xs3 h ARG 60 CO 0.05 0.97 -0.16 1.25 0.56 0.00 0.00 179.97 182.64 1xs3 h HIS 61 N 0.44 -0.42 -0.43 3.04 2.76 -1.30 -1.57 115.15 117.67 1xs3 h HIS 61 Ca 0.05 -0.00 -0.07 0.00 -2.20 0.00 0.00 60.37 58.14 1xs3 h HIS 61 Cb 0.83 0.16 -0.02 0.00 1.55 0.00 0.00 27.41 29.92 1xs3 h HIS 61 CO 0.07 -0.25 -0.04 0.00 -1.30 0.00 0.00 177.93 176.41 1xs3 h ARG 62 N -0.38 0.73 -0.30 5.26 3.08 -0.65 -2.03 114.38 120.09 1xs3 h ARG 62 Ca -0.01 -0.20 0.04 0.00 0.07 0.00 0.00 59.98 59.87 1xs3 h ARG 62 Cb 0.34 -0.08 -0.03 0.00 0.08 0.00 0.00 29.97 30.27 1xs3 h ARG 62 CO -0.01 0.77 0.08 1.98 -1.07 0.00 0.00 179.97 181.72 1xs3 h MET 63 N 0.68 0.20 -0.48 0.04 4.05 -0.77 0.31 114.93 118.96 1xs3 h MET 63 Ca 0.13 -0.01 -0.11 0.00 -0.28 0.00 0.00 59.70 59.42 1xs3 h MET 63 Cb 0.48 -0.04 -0.01 0.00 -0.80 0.00 0.00 31.60 31.22 1xs3 h MET 63 CO 0.02 0.13 -0.15 -0.39 0.23 0.00 0.00 176.91 176.76 1xs3 h VAL 64 N 0.21 1.27 -0.22 -5.77 -1.51 -1.14 -1.21 116.25 107.87 1xs3 h VAL 64 Ca 0.13 -1.29 -0.07 0.00 -1.23 0.00 0.00 66.70 64.25 1xs3 h VAL 64 Cb 0.12 1.11 -0.01 0.00 -2.13 0.00 0.00 31.29 30.38 1xs3 h VAL 64 CO -0.16 0.44 -0.17 1.88 -1.23 0.00 0.00 177.57 178.34 1xs3 h TYR 65 N 0.79 0.40 -0.04 5.19 0.05 -0.96 -1.17 116.97 121.23 1xs3 h TYR 65 Ca 0.12 -0.06 -0.10 0.00 0.05 0.00 0.00 58.73 58.74 1xs3 h TYR 65 Cb 0.71 -0.11 0.01 0.00 1.01 0.00 0.00 36.73 38.35 1xs3 h TYR 65 CO 0.05 0.54 -0.35 0.00 -1.05 0.00 0.00 178.16 177.35 1xs3 h ALA 66 N 1.48 0.10 -0.28 3.88 0.00 -0.21 -2.86 119.26 121.37 1xs3 h ALA 66 Ca 0.06 -0.47 -0.05 0.00 0.00 0.00 0.00 54.91 54.46 1xs3 h ALA 66 Cb 0.51 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.29 1xs3 h ALA 66 CO 0.03 0.19 -0.03 0.00 0.00 0.00 0.00 179.25 179.44 1xs3 h THR 67 N -0.24 1.18 -0.00 0.00 1.03 -1.12 -1.12 112.91 112.65 1xs3 h THR 67 Ca -0.03 -0.74 0.00 0.00 -0.01 0.00 0.00 66.41 65.63 1xs3 h THR 67 Cb 1.04 1.00 0.00 0.00 -1.07 0.00 0.00 68.15 69.12 1xs3 h THR 67 CO 0.07 0.25 -0.02 0.18 -0.01 0.00 0.00 175.52 175.99 1xs3 n LEU 68 N -4.29 0.25 -2.49 0.00 4.32 -0.45 -4.74 117.00 109.59 1xs3 n LEU 68 Ca 0.01 0.00 -0.20 0.00 -0.02 0.00 0.00 56.01 55.80 1xs3 n LEU 68 Cb 0.24 -0.09 0.02 0.00 -1.62 0.00 0.00 43.42 41.97 1xs3 n LEU 68 CO 0.38 0.04 -0.20 0.61 -1.22 0.00 0.00 177.39 177.00 1xs3 n GLY 69 N 1.12 0.10 0.18 -0.72 0.00 -0.42 -4.83 105.19 100.62 1xs3 n GLY 69 Ca 0.20 0.58 0.11 0.00 0.00 0.00 0.00 46.02 46.91 1xs3 n GLY 69 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 1xs3 h GLU 70 N 1.58 0.00 -0.28 1.61 9.09 -1.85 -3.21 114.58 121.52 1xs3 h GLU 70 Ca -0.29 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.12 1xs3 h GLU 70 Cb 0.83 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.93 1xs3 h GLU 70 CO 0.11 0.01 0.00 1.28 0.05 0.00 0.00 179.01 180.47 1xs3 n LEU 71 N -2.96 1.57 0.09 3.06 7.99 -1.26 -2.69 117.00 122.79 1xs3 n LEU 71 Ca 0.02 -0.77 0.11 0.00 -0.01 0.00 0.00 56.01 55.36 1xs3 n LEU 71 Cb 0.54 -0.19 0.44 0.00 -0.11 0.00 0.00 43.42 44.11 1xs3 n LEU 71 CO 0.36 0.39 0.83 0.23 -1.51 0.00 0.00 177.39 177.69 1xs3 n MET 72 N 0.34 0.14 0.00 3.23 2.81 -1.21 -4.29 117.12 118.14 1xs3 n MET 72 Ca 0.11 0.33 0.00 0.00 -1.81 0.00 0.00 57.70 56.32 1xs3 n MET 72 Cb 0.25 -1.75 0.00 0.00 -0.71 0.00 0.00 33.22 31.02 1xs3 n MET 72 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1xs3 n GLY 73 N 0.26 0.04 0.00 3.03 0.00 -1.25 -4.90 105.19 102.38 1xs3 n GLY 73 Ca 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 46.02 46.03 1xs3 n GLY 73 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1xs3 n GLY 74 N 0.12 1.57 3.67 -0.02 0.00 -1.19 -4.68 105.19 104.66 1xs3 n GLY 74 Ca 0.00 0.17 -0.42 0.00 0.00 0.00 0.00 46.02 45.77 1xs3 n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xs3 s ALA 75 N 0.00 3.63 0.23 4.61 0.00 -1.10 -4.31 121.76 124.82 1xs3 s ALA 75 Ca 0.00 1.03 0.09 0.00 0.00 0.00 0.00 51.96 53.09 1xs3 s ALA 75 Cb 0.00 -3.71 -0.04 0.00 0.00 0.00 0.00 23.12 19.37 1xs3 s ALA 75 CO 0.00 -1.23 -0.06 0.42 0.00 0.00 0.00 175.76 174.89 1xs3 s ILE 76 N 3.32 3.27 0.00 0.00 -1.09 -1.26 -5.00 121.20 120.44 1xs3 s ILE 76 Ca 0.73 -1.83 -0.01 0.00 -2.23 0.00 0.00 60.65 57.31 1xs3 s ILE 76 Cb -0.36 -2.69 -0.03 0.00 -1.58 0.00 0.00 42.46 37.81 1xs3 s ILE 76 CO 0.30 -0.26 1.58 1.41 -1.23 0.00 0.00 174.94 176.74 1xs3 n HIS 77 N -0.45 0.00 -2.24 3.97 8.25 -1.26 -3.35 115.22 120.13 1xs3 n HIS 77 Ca -0.08 -0.75 0.04 0.00 -0.26 0.00 0.00 57.72 56.67 1xs3 n HIS 77 Cb 0.57 -0.54 0.07 0.00 1.12 0.00 0.00 29.99 31.21 1xs3 n HIS 77 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1xs3 n ALA 78 N 1.79 2.65 -2.73 -1.41 0.00 -1.26 -5.08 120.51 114.47 1xs3 n ALA 78 Ca 0.04 -2.51 -0.35 0.00 0.00 0.00 0.00 53.44 50.62 1xs3 n ALA 78 Cb 0.39 -0.63 -0.05 0.00 0.00 0.00 0.00 19.45 19.15 1xs3 n ALA 78 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1xs3 s LEU 79 N -0.80 4.38 -0.23 0.00 2.01 -1.21 -4.02 118.68 118.82 1xs3 s LEU 79 Ca 0.33 0.61 0.01 0.00 0.01 0.00 0.00 54.13 55.10 1xs3 s LEU 79 Cb 0.36 -2.63 0.04 0.00 0.01 0.00 0.00 46.19 43.97 1xs3 s LEU 79 CO -0.14 0.27 -0.13 -1.10 1.01 0.00 0.00 176.35 176.26 1xs3 s GLN 80 N -1.62 2.69 -0.18 1.70 -1.52 -1.21 -5.03 119.66 114.48 1xs3 s GLN 80 Ca 0.26 -1.05 0.01 0.00 -1.95 0.00 0.00 55.36 52.63 1xs3 s GLN 80 Cb -0.13 -2.79 0.03 0.00 -0.22 0.00 0.00 33.01 29.90 1xs3 s GLN 80 CO 0.15 -0.39 -0.12 -1.17 -0.25 0.00 0.00 175.29 173.51 1xs3 s LEU 81 N 1.23 2.11 -0.23 2.90 1.98 -1.25 -0.52 118.68 124.90 1xs3 s LEU 81 Ca -0.01 -0.75 0.01 0.00 -2.89 0.00 0.00 54.13 50.49 1xs3 s LEU 81 Cb -0.16 -1.24 0.04 0.00 0.66 0.00 0.00 46.19 45.48 1xs3 s LEU 81 CO -0.08 -0.11 -0.14 -0.54 -1.89 0.00 0.00 176.35 173.60 1xs3 s LYS 82 N 1.41 2.64 -0.32 1.98 3.01 -1.15 -5.04 119.74 122.27 1xs3 s LYS 82 Ca 0.01 -1.08 -0.01 0.00 -1.01 0.00 0.00 55.97 53.89 1xs3 s LYS 82 Cb -0.15 -2.79 0.07 0.00 -1.01 0.00 0.00 37.83 33.96 1xs3 s LYS 82 CO -0.09 -0.40 0.04 0.95 0.51 0.00 0.00 175.35 176.35 1xs3 s THR 83 N 1.22 2.85 0.19 2.17 -4.23 -1.26 -2.09 115.64 114.49 1xs3 s THR 83 Ca -0.02 -1.69 0.04 0.00 -1.18 0.00 0.00 61.69 58.84 1xs3 s THR 83 Cb -0.17 -2.77 -0.05 0.00 1.34 0.00 0.00 72.50 70.85 1xs3 s THR 83 CO -0.08 -0.29 -0.05 -0.76 -0.54 0.00 0.00 174.62 172.90 1xs3 s LEU 84 N 1.16 2.34 0.86 4.79 1.43 -1.23 -4.83 118.68 123.21 1xs3 s LEU 84 Ca -0.01 -1.12 -0.11 0.00 -1.03 0.00 0.00 54.13 51.86 1xs3 s LEU 84 Cb -0.20 -0.29 0.11 0.00 0.03 0.00 0.00 46.19 45.84 1xs3 s LEU 84 CO -0.03 -0.43 1.09 0.42 0.23 0.00 0.00 176.35 177.63 1xs3 s THR 85 N -3.40 2.80 0.22 5.49 -4.23 -1.24 -1.67 115.64 113.60 1xs3 s THR 85 Ca 0.22 0.26 0.24 0.00 -1.18 0.00 0.00 61.69 61.23 1xs3 s THR 85 Cb 0.04 -2.80 0.23 0.00 1.34 0.00 0.00 72.50 71.32 1xs3 s THR 85 CO 0.04 -0.34 1.88 1.55 -0.54 0.00 0.00 174.62 177.21 1xs3 h PRO 86 N -1.42 0.00 -0.43 3.99 0.13 -1.89 -2.98 132.00 129.40 1xs3 h PRO 86 Ca -0.48 0.00 -0.06 0.00 -0.87 0.00 0.00 66.00 64.59 1xs3 h PRO 86 Cb 1.28 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.39 1xs3 h PRO 86 CO 0.55 0.22 0.02 -0.44 -0.23 0.00 0.00 178.00 178.12 1xs3 h ASP 87 N 0.00 0.66 -0.49 1.44 5.19 -1.94 -2.83 116.42 118.45 1xs3 h ASP 87 Ca -0.00 -0.14 -0.09 0.00 -0.62 0.00 0.00 57.03 56.18 1xs3 h ASP 87 Cb 0.66 -0.17 -0.02 0.00 0.18 0.00 0.00 39.33 39.98 1xs3 h ASP 87 CO 0.03 0.71 -0.04 -0.33 -3.12 0.00 0.00 179.24 176.49 1xs3 h GLU 88 N 0.66 0.89 0.00 3.56 4.39 -1.90 -3.55 114.58 118.63 1xs3 h GLU 88 Ca 0.14 -0.30 0.00 0.00 0.34 0.00 0.00 59.36 59.53 1xs3 h GLU 88 Cb 0.38 -0.07 0.00 0.00 -0.10 0.00 0.00 28.75 28.96 1xs3 h GLU 88 CO 0.01 0.95 0.00 0.00 -1.16 0.00 0.00 179.01 178.81