#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2r4h n ASP 2 N 0.00 3.88 -4.76 6.12 5.75 -1.26 -5.03 116.55 121.25 2r4h n ASP 2 Ca 0.00 -3.80 -0.32 0.00 -0.01 0.00 0.00 54.79 50.65 2r4h n ASP 2 Cb 0.00 -0.46 -0.07 0.00 -1.03 0.00 0.00 41.12 39.56 2r4h n ASP 2 CO 0.00 0.00 0.00 -0.36 -0.11 0.00 0.00 177.20 176.73 2r4h s PHE 3 N -3.47 3.24 0.09 2.11 0.40 -1.26 -1.60 117.98 117.48 2r4h s PHE 3 Ca 0.47 0.17 -0.22 0.00 -0.60 0.00 0.00 56.93 56.75 2r4h s PHE 3 Cb 0.40 -1.71 0.06 0.00 0.51 0.00 0.00 43.02 42.28 2r4h s PHE 3 CO 0.00 0.53 0.53 1.52 0.70 0.00 0.00 175.22 178.50 2r4h s TYR 4 N -1.20 -0.43 0.28 0.36 -0.85 -0.70 -5.01 117.35 109.80 2r4h s TYR 4 Ca 0.23 0.35 0.11 0.00 -0.52 0.00 0.00 57.07 57.24 2r4h s TYR 4 Cb -0.12 0.40 -0.05 0.00 0.38 0.00 0.00 41.96 42.57 2r4h s TYR 4 CO 0.14 -0.72 -0.12 0.95 -1.52 0.00 0.00 175.55 174.29 2r4h s THR 5 N -3.04 2.83 -0.05 -3.49 -4.23 -1.26 -0.40 115.64 106.00 2r4h s THR 5 Ca -0.02 -2.20 -0.11 0.00 -1.18 0.00 0.00 61.69 58.18 2r4h s THR 5 Cb -0.00 -2.53 0.02 0.00 1.34 0.00 0.00 72.50 71.33 2r4h s THR 5 CO -0.07 -0.38 0.25 0.54 -0.54 0.00 0.00 174.62 174.43 2r4h s VAL 6 N -2.45 0.04 -0.10 2.29 0.11 -0.44 -5.00 120.40 114.86 2r4h s VAL 6 Ca 0.31 -0.32 0.01 0.00 -2.93 0.00 0.00 61.98 59.05 2r4h s VAL 6 Cb -0.05 -0.47 0.02 0.00 -1.53 0.00 0.00 36.38 34.35 2r4h s VAL 6 CO 0.17 -0.18 -0.13 -0.70 -3.33 0.00 0.00 175.10 170.93 2r4h s GLU 7 N -0.71 1.98 0.08 1.54 2.12 -1.26 -0.72 118.70 121.73 2r4h s GLU 7 Ca -0.08 -0.47 0.09 0.00 0.36 0.00 0.00 54.97 54.87 2r4h s GLU 7 Cb -0.04 -1.74 -0.03 0.00 0.26 0.00 0.00 34.13 32.57 2r4h s GLU 7 CO 0.02 -0.09 -0.23 -0.51 -0.54 0.00 0.00 175.26 173.91 2r4h s LEU 8 N 1.08 2.43 -0.14 2.70 1.43 -0.23 -4.98 118.68 120.97 2r4h s LEU 8 Ca -0.05 -0.58 -0.04 0.00 -1.03 0.00 0.00 54.13 52.43 2r4h s LEU 8 Cb -0.15 -1.38 -0.03 0.00 0.03 0.00 0.00 46.19 44.66 2r4h s LEU 8 CO -0.02 0.22 -0.01 -1.61 0.23 0.00 0.00 176.35 175.16 2r4h s GLU 9 N -1.67 3.54 0.30 1.70 8.01 -1.26 -1.12 118.70 128.20 2r4h s GLU 9 Ca 0.14 -0.46 -0.30 0.00 0.01 0.00 0.00 54.97 54.36 2r4h s GLU 9 Cb -0.10 -2.93 -0.12 0.00 -4.31 0.00 0.00 34.13 26.67 2r4h s GLU 9 CO 0.05 0.37 1.55 -2.13 0.01 0.00 0.00 175.26 175.11 2r4h n ARG 10 N 3.16 2.61 -2.41 1.61 0.63 -0.23 -4.77 116.66 117.27 2r4h n ARG 10 Ca -0.17 0.92 -0.12 0.00 -0.92 0.00 0.00 57.85 57.56 2r4h n ARG 10 Cb 0.53 -2.68 0.01 0.00 0.45 0.00 0.00 32.46 30.77 2r4h n ARG 10 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 2r4h n GLY 11 N 1.85 2.58 0.30 5.14 0.00 0.32 -4.96 105.19 110.41 2r4h n GLY 11 Ca 0.08 -2.21 0.18 0.00 0.00 0.00 0.00 46.02 44.06 2r4h n GLY 11 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2r4h h ALA 12 N 0.58 1.15 -0.32 4.61 0.00 -2.04 -1.66 119.26 121.58 2r4h h ALA 12 Ca -0.16 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.70 2r4h h ALA 12 Cb 0.62 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.38 2r4h h ALA 12 CO 0.24 0.04 0.01 1.63 0.00 0.00 0.00 179.25 181.17 2r4h n LYS 13 N -3.33 3.00 0.00 0.00 4.01 -1.26 -5.09 118.16 115.48 2r4h n LYS 13 Ca -0.02 -2.91 0.00 0.00 -0.51 0.00 0.00 58.31 54.87 2r4h n LYS 13 Cb 0.16 -1.89 0.00 0.00 -0.51 0.00 0.00 35.03 32.78 2r4h n LYS 13 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 2r4h n GLY 14 N -0.48 -0.48 0.05 0.72 0.00 -0.63 -4.32 105.19 100.06 2r4h n GLY 14 Ca 0.24 -1.49 0.12 0.00 0.00 0.00 0.00 46.02 44.89 2r4h n GLY 14 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 2r4h n PHE 15 N 0.00 0.45 -0.81 1.61 3.01 -1.26 -0.52 117.46 119.93 2r4h n PHE 15 Ca 0.00 0.13 0.00 0.00 1.01 0.00 0.00 57.45 58.59 2r4h n PHE 15 Cb 0.00 -0.57 0.00 0.00 -0.01 0.00 0.00 39.48 38.90 2r4h n PHE 15 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 2r4h n GLY 16 N 1.35 1.12 3.08 1.37 0.00 -1.26 -1.08 105.19 109.78 2r4h n GLY 16 Ca 0.03 -0.43 -0.09 0.00 0.00 0.00 0.00 46.02 45.53 2r4h n GLY 16 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2r4h s PHE 17 N -2.00 0.56 0.14 1.61 -0.71 -1.26 0.04 117.98 116.35 2r4h s PHE 17 Ca 0.00 -0.88 0.09 0.00 -1.04 0.00 0.00 56.93 55.10 2r4h s PHE 17 Cb 0.00 -0.38 -0.04 0.00 -1.21 0.00 0.00 43.02 41.39 2r4h s PHE 17 CO 0.00 -0.27 -0.17 -1.12 -1.34 0.00 0.00 175.22 172.33 2r4h s SER 18 N -2.54 3.93 0.18 1.98 0.01 0.10 -4.97 113.70 112.39 2r4h s SER 18 Ca 0.02 -0.58 0.09 0.00 1.31 0.00 0.00 55.95 56.78 2r4h s SER 18 Cb 0.02 -0.56 -0.04 0.00 0.21 0.00 0.00 66.02 65.65 2r4h s SER 18 CO -0.06 0.16 -0.19 -1.48 0.41 0.00 0.00 173.24 172.08 2r4h s LEU 19 N -2.32 2.45 0.19 2.44 0.05 -1.26 -1.17 118.68 119.06 2r4h s LEU 19 Ca 0.20 -0.88 0.04 0.00 0.05 0.00 0.00 54.13 53.54 2r4h s LEU 19 Cb -0.10 -0.86 -0.05 0.00 -2.05 0.00 0.00 46.19 43.13 2r4h s LEU 19 CO 0.11 -0.03 -0.07 0.00 -0.55 0.00 0.00 176.35 175.81 2r4h s ARG 20 N -2.89 1.20 0.25 1.48 1.70 -0.05 -4.81 118.95 115.83 2r4h s ARG 20 Ca 0.17 -1.55 0.00 0.00 -0.47 0.00 0.00 55.73 53.88 2r4h s ARG 20 Cb -0.05 -0.68 0.00 0.00 -0.57 0.00 0.00 34.95 33.65 2r4h s ARG 20 CO 0.07 0.02 0.00 0.41 -1.08 0.00 0.00 175.30 174.73 2r4h n GLY 21 N -0.30 -1.85 0.00 3.88 0.00 -1.26 -1.83 105.19 103.83 2r4h n GLY 21 Ca -0.08 -1.92 0.00 0.00 0.00 0.00 0.00 46.02 44.02 2r4h n GLY 21 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2r4h n GLY 22 N 0.00 2.95 0.15 -0.02 0.00 -0.99 -4.16 105.19 103.13 2r4h n GLY 22 Ca 0.00 -2.02 -0.02 0.00 0.00 0.00 0.00 46.02 43.98 2r4h n GLY 22 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 2r4h h ARG 23 N 0.00 0.09 0.00 1.61 1.12 -1.21 -0.59 114.38 115.41 2r4h h ARG 23 Ca 0.00 -0.06 0.00 0.00 -1.11 0.00 0.00 59.98 58.81 2r4h h ARG 23 Cb 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 29.97 29.97 2r4h h ARG 23 CO 0.00 0.65 0.00 -0.85 -3.11 0.00 0.00 179.97 176.66 2r4h n GLU 24 N -3.86 0.16 -0.56 0.20 0.00 -1.26 -2.27 120.64 113.04 2r4h n GLU 24 Ca -0.02 0.38 0.04 0.00 0.00 0.00 0.00 57.16 57.56 2r4h n GLU 24 Cb 0.59 -1.79 0.24 0.00 0.00 0.00 0.00 31.44 30.48 2r4h n GLU 24 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.13 177.79 2r4h n TYR 25 N -2.08 1.04 -4.24 -1.84 0.53 -0.77 -4.96 117.16 104.84 2r4h n TYR 25 Ca 0.03 -1.10 -0.34 0.00 -1.02 0.00 0.00 57.90 55.47 2r4h n TYR 25 Cb 0.23 -0.38 -0.05 0.00 -1.03 0.00 0.00 39.34 38.10 2r4h n TYR 25 CO 0.00 0.00 0.00 0.27 -1.02 0.00 0.00 176.86 176.11 2r4h n ASN 26 N -0.70 -1.38 -4.13 7.72 0.23 -0.96 -4.88 115.26 111.16 2r4h n ASN 26 Ca 0.26 -1.11 -0.10 0.00 -0.53 0.00 0.00 54.58 53.09 2r4h n ASN 26 Cb 0.96 -2.36 -0.10 0.00 -2.08 0.00 0.00 39.78 36.19 2r4h n ASN 26 CO 0.00 0.00 0.00 -0.04 -0.93 0.00 0.00 177.26 176.29 2r4h s MET 27 N -7.00 0.72 0.86 -3.83 1.00 -0.30 -5.02 119.30 105.74 2r4h s MET 27 Ca 0.42 -1.18 -0.15 0.00 0.00 0.00 0.00 55.69 54.78 2r4h s MET 27 Cb -0.23 -0.15 0.21 0.00 0.00 0.00 0.00 34.83 34.66 2r4h s MET 27 CO 0.95 -0.02 0.95 -0.25 0.00 0.00 0.00 175.02 176.65 2r4h n ASP 28 N 0.33 -0.87 -4.34 3.03 8.00 -1.26 -2.37 116.55 119.06 2r4h n ASP 28 Ca -0.15 -1.20 -0.35 0.00 0.71 0.00 0.00 54.79 53.80 2r4h n ASP 28 Cb 0.59 -0.79 -0.14 0.00 -0.02 0.00 0.00 41.12 40.77 2r4h n ASP 28 CO 0.00 0.00 0.00 -0.76 -0.39 0.00 0.00 177.20 176.05 2r4h s LEU 29 N 0.00 3.01 0.12 0.64 1.43 -1.26 -2.34 118.68 120.27 2r4h s LEU 29 Ca 0.57 -0.34 0.07 0.00 -1.03 0.00 0.00 54.13 53.39 2r4h s LEU 29 Cb -0.03 -1.77 -0.04 0.00 0.03 0.00 0.00 46.19 44.38 2r4h s LEU 29 CO 0.42 -0.01 -0.16 -0.31 0.23 0.00 0.00 176.35 176.52 2r4h s TYR 30 N 1.44 1.51 -0.04 0.29 2.02 -0.76 -0.14 117.35 121.67 2r4h s TYR 30 Ca 0.05 -0.50 -0.30 0.00 -0.37 0.00 0.00 57.07 55.95 2r4h s TYR 30 Cb -0.14 -0.79 -0.05 0.00 -0.40 0.00 0.00 41.96 40.57 2r4h s TYR 30 CO -0.02 0.17 1.57 0.08 -1.57 0.00 0.00 175.55 175.78 2r4h s VAL 31 N -1.84 3.60 -0.27 0.71 1.01 0.32 -0.87 120.40 123.06 2r4h s VAL 31 Ca 0.08 0.83 -0.12 0.00 0.00 0.00 0.00 61.98 62.77 2r4h s VAL 31 Cb -0.07 -3.54 -0.13 0.00 0.00 0.00 0.00 36.38 32.64 2r4h s VAL 31 CO 0.04 -0.05 -0.29 -0.11 0.00 0.00 0.00 175.10 174.68 2r4h n LEU 32 N 6.52 2.10 -4.00 3.92 7.94 -0.32 -0.87 117.00 132.29 2r4h n LEU 32 Ca 0.16 0.28 -0.09 0.00 -1.11 0.00 0.00 56.01 55.25 2r4h n LEU 32 Cb 0.43 -0.85 -0.11 0.00 0.53 0.00 0.00 43.42 43.42 2r4h n LEU 32 CO 0.61 0.61 -0.36 -0.13 -1.11 0.00 0.00 177.39 177.01 2r4h s ARG 33 N -2.50 0.37 -0.15 1.96 0.52 -1.23 -4.78 118.95 113.15 2r4h s ARG 33 Ca -0.38 -0.73 0.01 0.00 -0.52 0.00 0.00 55.73 54.11 2r4h s ARG 33 Cb 0.13 0.12 0.02 0.00 0.52 0.00 0.00 34.95 35.75 2r4h s ARG 33 CO 0.52 -0.06 -0.15 -0.51 0.02 0.00 0.00 175.30 175.12 2r4h s LEU 34 N -1.74 1.72 0.13 2.53 1.43 -1.26 -0.72 118.68 120.77 2r4h s LEU 34 Ca -0.11 -0.49 -0.30 0.00 -1.03 0.00 0.00 54.13 52.19 2r4h s LEU 34 Cb -0.07 -1.20 -0.07 0.00 0.03 0.00 0.00 46.19 44.89 2r4h s LEU 34 CO -0.03 -0.04 1.20 0.00 0.23 0.00 0.00 176.35 177.71 2r4h s ALA 35 N 1.42 3.42 0.20 4.21 0.00 0.11 -4.95 121.76 126.17 2r4h s ALA 35 Ca 0.04 0.91 -0.32 0.00 0.00 0.00 0.00 51.96 52.58 2r4h s ALA 35 Cb -0.13 -3.43 -0.12 0.00 0.00 0.00 0.00 23.12 19.44 2r4h s ALA 35 CO -0.10 -0.40 1.68 -1.91 0.00 0.00 0.00 175.76 175.03 2r4h n GLU 36 N 3.16 2.62 -0.84 0.00 2.13 -1.26 -2.28 120.64 124.16 2r4h n GLU 36 Ca 0.06 0.94 0.00 0.00 0.66 0.00 0.00 57.16 58.83 2r4h n GLU 36 Cb 0.45 -2.77 0.00 0.00 0.27 0.00 0.00 31.44 29.40 2r4h n GLU 36 CO 0.00 0.00 0.00 -0.25 -0.41 0.00 0.00 177.13 176.47 2r4h n ASP 37 N 3.68 0.00 -4.87 4.31 8.00 -1.26 -5.01 116.55 121.40 2r4h n ASP 37 Ca 0.16 0.00 -0.23 0.00 0.71 0.00 0.00 54.79 55.43 2r4h n ASP 37 Cb 0.34 -0.35 0.06 0.00 -0.02 0.00 0.00 41.12 41.15 2r4h n ASP 37 CO 0.00 0.00 0.00 -0.83 -0.39 0.00 0.00 177.20 175.98 2r4h s GLY 38 N -2.00 1.78 0.24 0.44 0.00 -0.97 -4.81 107.32 102.01 2r4h s GLY 38 Ca 0.00 -1.35 -0.06 0.00 0.00 0.00 0.00 44.72 43.31 2r4h s GLY 38 CO 0.00 -0.96 1.88 -2.55 0.00 0.00 0.00 173.10 171.47 2r4h h PRO 39 N -0.25 1.07 0.26 2.90 0.11 -1.84 0.73 132.00 134.99 2r4h h PRO 39 Ca -0.41 -0.06 -0.01 0.00 0.11 0.00 0.00 66.00 65.62 2r4h h PRO 39 Cb 1.29 -0.24 0.00 0.00 0.11 0.00 0.00 31.00 32.16 2r4h h PRO 39 CO 0.50 0.71 -0.13 0.00 -0.21 0.00 0.00 178.00 178.88 2r4h h ALA 40 N 1.39 -0.35 -0.47 -0.75 0.00 -1.32 -1.68 119.26 116.07 2r4h h ALA 40 Ca 0.37 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 55.15 2r4h h ALA 40 Cb 0.05 0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 2r4h h ALA 40 CO -0.14 -0.66 0.18 1.49 0.00 0.00 0.00 179.25 180.13 2r4h h GLU 41 N -0.42 0.71 -0.78 0.00 4.81 -1.73 -2.35 114.58 114.82 2r4h h GLU 41 Ca -0.04 -0.13 0.19 0.00 -0.13 0.00 0.00 59.36 59.25 2r4h h GLU 41 Cb 0.32 -0.11 -0.05 0.00 0.63 0.00 0.00 28.75 29.54 2r4h h GLU 41 CO 0.06 0.64 0.53 0.00 -0.73 0.00 0.00 179.01 179.51 2r4h h ARG 42 N 0.62 0.23 0.00 1.92 3.08 -0.80 -1.98 114.38 117.45 2r4h h ARG 42 Ca 0.16 -0.01 -0.00 0.00 0.07 0.00 0.00 59.98 60.19 2r4h h ARG 42 Cb 0.20 -0.05 -0.00 0.00 0.08 0.00 0.00 29.97 30.20 2r4h h ARG 42 CO -0.01 0.15 -0.01 0.66 -1.07 0.00 0.00 179.97 179.69 2r4h h SER 43 N 0.24 0.00 0.00 7.04 4.64 -0.73 -3.46 113.55 121.28 2r4h h SER 43 Ca 0.39 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.71 2r4h h SER 43 Cb 1.16 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.25 2r4h h SER 43 CO -0.09 0.01 0.00 0.61 -0.87 0.00 0.00 176.83 176.49 2r4h n GLY 44 N -1.07 0.20 0.03 -0.77 0.00 -0.75 -4.83 105.19 98.01 2r4h n GLY 44 Ca -0.03 0.00 0.02 0.00 0.00 0.00 0.00 46.02 46.01 2r4h n GLY 44 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2r4h n LYS 45 N -1.27 0.92 -3.95 1.61 5.02 -1.26 -5.01 118.16 114.21 2r4h n LYS 45 Ca 0.00 -0.09 -0.33 0.00 -2.02 0.00 0.00 58.31 55.87 2r4h n LYS 45 Cb 0.14 -1.38 -0.05 0.00 -0.02 0.00 0.00 35.03 33.71 2r4h n LYS 45 CO 0.00 0.00 0.00 -1.64 -0.52 0.00 0.00 177.40 175.24 2r4h s MET 46 N -2.81 3.34 0.12 1.97 -1.94 -1.26 -5.11 119.30 113.60 2r4h s MET 46 Ca -0.06 -0.37 0.01 0.00 -1.71 0.00 0.00 55.69 53.56 2r4h s MET 46 Cb 0.08 -3.03 -0.04 0.00 2.01 0.00 0.00 34.83 33.85 2r4h s MET 46 CO 0.64 0.66 -0.04 -0.98 -0.01 0.00 0.00 175.02 175.29 2r4h s ARG 47 N -1.93 0.89 0.21 2.03 1.70 -1.26 -4.98 118.95 115.62 2r4h s ARG 47 Ca 0.27 -1.38 -0.32 0.00 -0.47 0.00 0.00 55.73 53.83 2r4h s ARG 47 Cb -0.12 -0.17 -0.12 0.00 -0.57 0.00 0.00 34.95 33.98 2r4h s ARG 47 CO 0.18 -0.07 1.68 0.42 -1.08 0.00 0.00 175.30 176.43 2r4h s ILE 48 N -3.68 2.14 0.00 4.99 1.01 -1.26 -2.00 121.20 122.40 2r4h s ILE 48 Ca 0.15 0.10 0.00 0.00 0.00 0.00 0.00 60.65 60.90 2r4h s ILE 48 Cb 0.06 -3.06 0.00 0.00 0.01 0.00 0.00 42.46 39.46 2r4h s ILE 48 CO -0.02 0.01 0.00 0.61 0.00 0.00 0.00 174.94 175.53 2r4h n GLY 49 N 3.67 3.39 3.77 6.18 0.00 -0.05 -5.03 105.19 117.12 2r4h n GLY 49 Ca 0.14 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.76 2r4h n GLY 49 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2r4h s ASP 50 N -1.03 6.54 -0.06 1.61 1.01 -0.84 -4.71 116.67 119.19 2r4h s ASP 50 Ca 0.00 2.88 -0.17 0.00 0.71 0.00 0.00 52.55 55.98 2r4h s ASP 50 Cb 0.00 -2.66 -0.05 0.00 1.01 0.00 0.00 42.92 41.22 2r4h s ASP 50 CO 0.00 -0.72 0.45 -0.70 0.21 0.00 0.00 175.17 174.41 2r4h s GLU 51 N -1.94 4.17 -0.36 8.23 2.12 0.12 -0.52 118.70 130.52 2r4h s GLU 51 Ca 0.51 0.44 -0.20 0.00 0.36 0.00 0.00 54.97 56.08 2r4h s GLU 51 Cb -0.43 -3.34 0.00 0.00 0.26 0.00 0.00 34.13 30.62 2r4h s GLU 51 CO 0.58 0.41 0.63 0.42 -0.54 0.00 0.00 175.26 176.76 2r4h s ILE 52 N -0.18 4.89 -0.13 -3.70 1.01 0.81 -1.13 121.20 122.76 2r4h s ILE 52 Ca 0.25 0.58 0.20 0.00 0.00 0.00 0.00 60.65 61.67 2r4h s ILE 52 Cb -0.16 -4.07 -0.18 0.00 0.01 0.00 0.00 42.46 38.06 2r4h s ILE 52 CO 0.12 -0.31 0.68 0.18 0.00 0.00 0.00 174.94 175.60 2r4h n LEU 53 N 6.04 0.50 -3.68 2.97 4.77 0.64 -4.56 117.00 123.69 2r4h n LEU 53 Ca -0.01 0.21 -0.14 0.00 -0.03 0.00 0.00 56.01 56.04 2r4h n LEU 53 Cb 0.49 0.08 -0.08 0.00 -2.33 0.00 0.00 43.42 41.57 2r4h n LEU 53 CO 0.49 0.08 0.24 -0.70 -1.33 0.00 0.00 177.39 176.16 2r4h s GLU 54 N -3.13 0.68 -0.12 3.23 2.12 -1.16 -1.95 118.70 118.36 2r4h s GLU 54 Ca -0.05 0.66 0.02 0.00 0.36 0.00 0.00 54.97 55.96 2r4h s GLU 54 Cb 0.10 0.33 0.01 0.00 0.26 0.00 0.00 34.13 34.83 2r4h s GLU 54 CO 0.84 -0.11 -0.18 0.42 -0.54 0.00 0.00 175.26 175.69 2r4h s ILE 55 N 0.05 1.70 -1.56 -3.70 1.01 0.07 -2.07 121.20 116.71 2r4h s ILE 55 Ca -0.02 -0.76 -0.07 0.00 0.00 0.00 0.00 60.65 59.80 2r4h s ILE 55 Cb -0.04 -1.53 0.06 0.00 0.01 0.00 0.00 42.46 40.96 2r4h s ILE 55 CO 0.02 0.48 0.41 0.59 0.00 0.00 0.00 174.94 176.44 2r4h n ASN 56 N 4.16 -0.82 0.00 3.58 3.02 0.40 -0.99 115.26 124.61 2r4h n ASN 56 Ca -0.19 -1.11 0.00 0.00 -0.03 0.00 0.00 54.58 53.25 2r4h n ASN 56 Cb 0.51 -2.44 0.00 0.00 -0.61 0.00 0.00 39.78 37.24 2r4h n ASN 56 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2r4h n GLY 57 N -1.92 2.49 3.72 7.41 0.00 -1.26 -5.00 105.19 110.62 2r4h n GLY 57 Ca -0.18 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.48 2r4h n GLY 57 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2r4h s GLU 58 N -0.31 4.20 0.52 1.61 2.12 -0.16 -5.07 118.70 121.62 2r4h s GLU 58 Ca 0.00 -0.13 -0.22 0.00 0.36 0.00 0.00 54.97 54.99 2r4h s GLU 58 Cb 0.00 -3.43 -0.06 0.00 0.26 0.00 0.00 34.13 30.90 2r4h s GLU 58 CO 0.00 0.26 1.26 -0.08 -0.54 0.00 0.00 175.26 176.16 2r4h s THR 59 N 0.46 2.57 -2.59 -1.70 -1.32 -1.26 -0.75 115.64 111.05 2r4h s THR 59 Ca 0.11 0.42 0.23 0.00 -1.21 0.00 0.00 61.69 61.24 2r4h s THR 59 Cb -0.12 -3.20 0.38 0.00 -1.51 0.00 0.00 72.50 68.05 2r4h s THR 59 CO 0.00 -0.02 1.43 0.35 -2.21 0.00 0.00 174.62 174.17 2r4h n THR 60 N -0.93 0.26 -1.83 5.08 -2.24 -0.82 -4.81 114.28 108.98 2r4h n THR 60 Ca 0.10 -0.55 -0.42 0.00 -2.27 0.00 0.00 64.05 60.90 2r4h n THR 60 Cb 0.47 0.96 -0.03 0.00 -2.10 0.00 0.00 70.33 69.63 2r4h n THR 60 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 2r4h s LYS 61 N -1.74 4.16 -2.18 -0.78 3.01 -1.26 -0.73 119.74 120.22 2r4h s LYS 61 Ca 0.34 2.42 0.00 0.00 -1.01 0.00 0.00 55.97 57.73 2r4h s LYS 61 Cb 0.21 -4.02 0.00 0.00 -1.01 0.00 0.00 37.83 33.01 2r4h s LYS 61 CO 0.30 -0.89 0.00 0.09 0.51 0.00 0.00 175.35 175.37 2r4h n ASN 62 N 7.12 -5.52 -4.72 2.83 3.02 -1.26 -4.99 115.26 111.73 2r4h n ASN 62 Ca 0.18 0.48 -0.42 0.00 -0.03 0.00 0.00 54.58 54.80 2r4h n ASN 62 Cb 0.42 -4.83 -0.03 0.00 -0.61 0.00 0.00 39.78 34.72 2r4h n ASN 62 CO 0.00 0.00 0.00 -0.32 -2.62 0.00 0.00 177.26 174.32 2r4h s MET 63 N -3.84 4.46 0.61 3.52 1.75 0.09 -4.70 119.30 121.20 2r4h s MET 63 Ca 0.00 1.76 -0.18 0.00 -1.25 0.00 0.00 55.69 56.02 2r4h s MET 63 Cb 0.00 -3.33 -0.03 0.00 2.84 0.00 0.00 34.83 34.31 2r4h s MET 63 CO 0.00 -0.20 1.21 0.15 -0.65 0.00 0.00 175.02 175.53 2r4h s LYS 64 N 0.77 2.87 0.15 4.11 1.02 -1.26 -1.27 119.74 126.13 2r4h s LYS 64 Ca 0.57 1.81 -0.19 0.00 0.02 0.00 0.00 55.97 58.17 2r4h s LYS 64 Cb -0.29 -1.92 0.03 0.00 -0.52 0.00 0.00 37.83 35.12 2r4h s LYS 64 CO 0.30 -1.28 1.68 1.25 -0.92 0.00 0.00 175.35 176.38 2r4h h HIS 65 N 0.73 -0.25 -0.79 3.18 -0.00 -1.88 -1.97 115.15 114.16 2r4h h HIS 65 Ca -0.50 0.03 0.13 0.00 -0.00 0.00 0.00 60.37 60.03 2r4h h HIS 65 Cb 1.30 0.15 -0.06 0.00 -0.00 0.00 0.00 27.41 28.80 2r4h h HIS 65 CO 0.47 -0.17 0.52 0.66 -0.00 0.00 0.00 177.93 179.41 2r4h h SER 66 N -0.06 0.53 -0.02 3.26 4.64 -1.92 -0.59 113.55 119.39 2r4h h SER 66 Ca 0.14 0.03 -0.09 0.00 -0.47 0.00 0.00 61.79 61.39 2r4h h SER 66 Cb 0.27 -0.08 0.01 0.00 -0.31 0.00 0.00 62.40 62.28 2r4h h SER 66 CO -0.31 0.29 -0.36 -0.09 -0.87 0.00 0.00 176.83 175.49 2r4h h ARG 67 N 0.57 0.28 -0.29 4.77 9.65 -1.82 -1.91 114.38 125.63 2r4h h ARG 67 Ca 0.39 -0.27 0.04 0.00 -1.10 0.00 0.00 59.98 59.03 2r4h h ARG 67 Cb 0.69 0.07 -0.04 0.00 -1.39 0.00 0.00 29.97 29.30 2r4h h ARG 67 CO -0.15 0.96 0.06 0.00 2.80 0.00 0.00 179.97 183.64 2r4h h ALA 68 N 0.32 0.30 -0.17 2.80 0.00 -0.77 -1.07 119.26 120.68 2r4h h ALA 68 Ca -0.04 0.05 0.03 0.00 0.00 0.00 0.00 54.91 54.96 2r4h h ALA 68 Cb 1.07 0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.89 2r4h h ALA 68 CO 0.07 -0.35 -0.05 0.82 0.00 0.00 0.00 179.25 179.74 2r4h h ILE 69 N 0.16 0.82 -0.56 0.00 1.08 -1.16 -2.17 117.51 115.68 2r4h h ILE 69 Ca 0.13 0.00 0.07 0.00 -0.39 0.00 0.00 64.86 64.68 2r4h h ILE 69 Cb 0.14 0.82 -0.06 0.00 -3.07 0.00 0.00 36.82 34.65 2r4h h ILE 69 CO -0.17 0.00 0.23 -0.08 -0.69 0.00 0.00 178.15 177.43 2r4h h GLU 70 N -0.01 0.41 -0.25 2.37 4.81 -1.14 -1.06 114.58 119.71 2r4h h GLU 70 Ca 0.08 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.29 2r4h h GLU 70 Cb 0.13 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.41 2r4h h GLU 70 CO -0.18 0.27 0.16 -0.07 -0.73 0.00 0.00 179.01 178.47 2r4h h LEU 71 N 0.42 0.28 0.22 1.64 3.38 -1.00 -1.53 115.31 118.72 2r4h h LEU 71 Ca 0.27 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 58.22 2r4h h LEU 71 Cb 0.28 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 40.97 2r4h h LEU 71 CO -0.25 0.20 -0.10 0.40 0.09 0.00 0.00 178.44 178.77 2r4h h ILE 72 N 0.33 0.86 -0.21 1.22 2.04 -1.11 -1.83 117.51 118.81 2r4h h ILE 72 Ca 0.09 -0.49 0.02 0.00 1.00 0.00 0.00 64.86 65.48 2r4h h ILE 72 Cb -0.03 1.14 -0.02 0.00 -0.74 0.00 0.00 36.82 37.17 2r4h h ILE 72 CO -0.03 0.11 0.09 0.11 0.00 0.00 0.00 178.15 178.43 2r4h h LYS 73 N -0.54 0.19 -0.08 2.37 6.56 -1.21 -2.66 116.57 121.19 2r4h h LYS 73 Ca -0.03 -0.01 0.00 0.00 -1.06 0.00 0.00 60.65 59.55 2r4h h LYS 73 Cb 0.40 -0.04 0.00 0.00 -0.57 0.00 0.00 32.23 32.02 2r4h h LYS 73 CO 0.05 0.13 0.00 0.09 -2.06 0.00 0.00 179.45 177.66 2r4h n ASN 74 N -5.02 0.64 -0.19 0.86 4.13 -0.58 -4.27 115.26 110.83 2r4h n ASN 74 Ca -0.03 -1.70 0.15 0.00 1.68 0.00 0.00 54.58 54.69 2r4h n ASN 74 Cb 0.07 -0.06 0.74 0.00 -1.54 0.00 0.00 39.78 38.99 2r4h n ASN 74 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 2r4h n GLY 75 N 0.84 -0.64 3.34 7.41 0.00 -0.69 -5.01 105.19 110.44 2r4h n GLY 75 Ca 0.11 -0.30 0.00 0.00 0.00 0.00 0.00 46.02 45.83 2r4h n GLY 75 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2r4h n GLY 76 N 1.12 -0.00 0.20 -0.02 0.00 -1.26 -4.38 105.19 100.84 2r4h n GLY 76 Ca 0.20 -1.45 0.04 0.00 0.00 0.00 0.00 46.02 44.82 2r4h n GLY 76 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 2r4h h ARG 77 N 0.00 0.00 -5.20 1.61 9.65 -1.96 -3.45 114.38 115.03 2r4h h ARG 77 Ca 0.00 0.00 -0.49 0.00 -1.10 0.00 0.00 59.98 58.39 2r4h h ARG 77 Cb 0.00 0.00 -0.14 0.00 -1.39 0.00 0.00 29.97 28.44 2r4h h ARG 77 CO 0.00 0.34 -0.60 -0.98 2.80 0.00 0.00 179.97 181.53 2r4h s ARG 78 N -4.08 1.69 -0.00 0.20 1.70 -1.26 -1.07 118.95 116.13 2r4h s ARG 78 Ca -0.02 -1.95 0.05 0.00 -0.47 0.00 0.00 55.73 53.34 2r4h s ARG 78 Cb 0.14 -0.85 -0.01 0.00 -0.57 0.00 0.00 34.95 33.65 2r4h s ARG 78 CO 0.70 -0.22 -0.16 0.54 -1.08 0.00 0.00 175.30 175.07 2r4h s VAL 79 N -3.28 1.30 -0.17 4.99 0.11 -0.27 -4.77 120.40 118.30 2r4h s VAL 79 Ca 0.35 -0.77 -0.01 0.00 -2.93 0.00 0.00 61.98 58.62 2r4h s VAL 79 Cb 0.08 -1.10 -0.00 0.00 -1.53 0.00 0.00 36.38 33.83 2r4h s VAL 79 CO 0.15 0.31 -0.13 -0.13 -3.33 0.00 0.00 175.10 171.97 2r4h s ARG 80 N -0.53 3.25 0.03 1.54 0.52 -1.26 -1.07 118.95 121.42 2r4h s ARG 80 Ca 0.06 -0.72 0.05 0.00 -0.52 0.00 0.00 55.73 54.59 2r4h s ARG 80 Cb -0.07 -2.69 -0.02 0.00 0.52 0.00 0.00 34.95 32.69 2r4h s ARG 80 CO -0.00 -0.02 -0.14 -0.51 0.02 0.00 0.00 175.30 174.64 2r4h s LEU 81 N 0.93 2.14 -0.14 2.53 1.43 0.11 -0.45 118.68 125.23 2r4h s LEU 81 Ca -0.03 -0.41 0.01 0.00 -1.03 0.00 0.00 54.13 52.67 2r4h s LEU 81 Cb -0.15 -0.65 -0.00 0.00 0.03 0.00 0.00 46.19 45.42 2r4h s LEU 81 CO -0.01 0.07 -0.18 0.12 0.23 0.00 0.00 176.35 176.58 2r4h s PHE 82 N -0.73 2.72 0.22 0.29 5.99 -0.88 -1.32 117.98 124.27 2r4h s PHE 82 Ca 0.03 -1.07 0.03 0.00 0.00 0.00 0.00 56.93 55.91 2r4h s PHE 82 Cb -0.07 -1.83 -0.05 0.00 0.00 0.00 0.00 43.02 41.06 2r4h s PHE 82 CO 0.01 -0.47 0.02 -0.51 -0.00 0.00 0.00 175.22 174.27 2r4h s LEU 83 N 0.67 2.06 -0.05 6.12 1.02 0.47 -0.26 118.68 128.71 2r4h s LEU 83 Ca -0.09 -1.24 0.00 0.00 0.02 0.00 0.00 54.13 52.83 2r4h s LEU 83 Cb -0.16 -0.15 0.02 0.00 0.02 0.00 0.00 46.19 45.93 2r4h s LEU 83 CO 0.02 -0.57 -0.03 -0.75 0.02 0.00 0.00 176.35 175.03 2r4h s LYS 84 N -3.91 0.76 0.41 1.70 2.36 -0.28 -1.72 119.74 119.06 2r4h s LYS 84 Ca 0.29 -0.05 0.24 0.00 -2.55 0.00 0.00 55.97 53.90 2r4h s LYS 84 Cb 0.06 -0.87 0.44 0.00 -1.05 0.00 0.00 37.83 36.41 2r4h s LYS 84 CO 0.08 -0.15 1.65 0.00 1.55 0.00 0.00 175.35 178.48 2r4h h ARG 85 N 7.50 0.00 -3.29 4.03 3.08 -1.61 0.37 114.38 124.46 2r4h h ARG 85 Ca -0.33 0.00 -0.19 0.00 0.07 0.00 0.00 59.98 59.53 2r4h h ARG 85 Cb 1.14 0.00 0.07 0.00 0.08 0.00 0.00 29.97 31.26 2r4h h ARG 85 CO 0.42 0.00 -0.32 0.41 -1.07 0.00 0.00 179.97 179.41 2r4h n GLY 86 N 1.09 0.25 3.17 0.04 0.00 -1.26 -4.69 105.19 103.79 2r4h n GLY 86 Ca 0.04 -0.24 -0.22 0.00 0.00 0.00 0.00 46.02 45.61 2r4h n GLY 86 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2r4h s GLU 87 N -5.61 1.06 -0.01 1.61 -1.05 -1.26 -5.14 118.70 108.30 2r4h s GLU 87 Ca 0.28 -0.78 0.00 0.00 -0.15 0.00 0.00 54.97 54.32 2r4h s GLU 87 Cb -0.12 -1.09 0.01 0.00 -0.44 0.00 0.00 34.13 32.49 2r4h s GLU 87 CO 0.34 0.28 0.01 0.99 0.95 0.00 0.00 175.26 177.83 2r4h s THR 88 N -0.79 0.03 -0.22 1.83 2.01 -1.26 -4.71 115.64 112.53 2r4h s THR 88 Ca 0.03 0.06 -0.16 0.00 0.31 0.00 0.00 61.69 61.93 2r4h s THR 88 Cb -0.08 -0.08 -0.04 0.00 0.01 0.00 0.00 72.50 72.31 2r4h s THR 88 CO 0.01 0.05 0.43 -0.44 -0.69 0.00 0.00 174.62 173.98 2r4h s SER 89 N 0.45 6.42 0.00 3.53 0.01 -1.26 -5.21 113.70 117.64 2r4h s SER 89 Ca -0.04 0.50 0.04 0.00 1.31 0.00 0.00 55.95 57.76 2r4h s SER 89 Cb -0.06 -2.24 0.03 0.00 0.21 0.00 0.00 66.02 63.96 2r4h s SER 89 CO -0.01 -0.15 0.63 1.33 0.41 0.00 0.00 173.24 175.45