#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wrr s HIS 3 N 0.00 2.02 -1.15 0.00 3.76 -1.26 -4.87 115.29 113.79 2wrr s HIS 3 Ca 0.00 0.20 -0.11 0.00 -0.15 0.00 0.00 55.06 55.01 2wrr s HIS 3 Cb 0.00 -4.19 0.24 0.00 1.11 0.00 0.00 32.58 29.74 2wrr s HIS 3 CO 0.00 -1.67 1.25 1.17 -0.85 0.00 0.00 174.74 174.64 2wrr n LYS 4 N 8.71 3.50 -1.01 1.40 4.81 -1.26 -5.02 118.16 129.29 2wrr n LYS 4 Ca 0.40 -4.24 -0.36 0.00 -0.87 0.00 0.00 58.31 53.25 2wrr n LYS 4 Cb 0.47 -2.73 -0.03 0.00 0.02 0.00 0.00 35.03 32.76 2wrr n LYS 4 CO 0.00 0.00 0.00 1.63 1.17 0.00 0.00 177.40 180.20 2wrr n LYS 5 N 3.72 0.00 -0.93 1.64 4.76 -1.26 -4.88 118.16 121.21 2wrr n LYS 5 Ca 0.29 0.00 -0.30 0.00 -2.87 0.00 0.00 58.31 55.42 2wrr n LYS 5 Cb 0.40 -0.81 0.15 0.00 -1.84 0.00 0.00 35.03 32.93 2wrr n LYS 5 CO 0.00 0.00 0.00 0.20 -1.37 0.00 0.00 177.40 176.23 2wrr s GLY 6 N -0.50 1.65 0.04 0.72 0.00 -1.26 -5.06 107.32 102.91 2wrr s GLY 6 Ca 0.51 0.29 -0.00 0.00 0.00 0.00 0.00 44.72 45.51 2wrr s GLY 6 CO 0.40 0.74 -0.03 1.08 0.00 0.00 0.00 173.10 175.28 2wrr s LEU 7 N -6.43 2.36 0.00 0.66 1.43 -1.26 -5.15 118.68 110.30 2wrr s LEU 7 Ca 0.65 -0.75 0.00 0.00 -1.03 0.00 0.00 54.13 53.00 2wrr s LEU 7 Cb -0.21 0.13 0.00 0.00 0.03 0.00 0.00 46.19 46.14 2wrr s LEU 7 CO 0.58 -0.44 0.00 0.61 0.23 0.00 0.00 176.35 177.33 2wrr n GLY 8 N 0.85 0.70 0.00 -3.19 0.00 -1.26 -5.15 105.19 97.14 2wrr n GLY 8 Ca -0.19 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.83 2wrr n GLY 8 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2wrr n SER 9 N 0.00 0.00 -4.06 1.61 3.41 -1.26 -5.19 113.62 108.14 2wrr n SER 9 Ca 0.00 -0.61 -0.08 0.00 -0.26 0.00 0.00 58.87 57.92 2wrr n SER 9 Cb 0.00 0.00 -0.10 0.00 -0.26 0.00 0.00 64.21 63.85 2wrr n SER 9 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 2wrr s THR 10 N -2.82 0.24 -0.41 6.66 2.01 -1.26 -5.06 115.64 115.01 2wrr s THR 10 Ca 0.00 -1.49 0.09 0.00 0.31 0.00 0.00 61.69 60.60 2wrr s THR 10 Cb 0.00 -1.07 0.43 0.00 0.01 0.00 0.00 72.50 71.87 2wrr s THR 10 CO 0.00 -0.79 1.07 0.54 -0.69 0.00 0.00 174.62 174.75 2wrr n ARG 11 N 0.66 2.83 0.00 4.92 1.74 -1.26 -4.75 116.66 120.79 2wrr n ARG 11 Ca -0.18 -4.17 0.00 0.00 -0.77 0.00 0.00 57.85 52.73 2wrr n ARG 11 Cb 0.59 -1.98 0.00 0.00 -1.02 0.00 0.00 32.46 30.04 2wrr n ARG 11 CO 0.00 0.00 0.00 0.09 -1.52 0.00 0.00 177.63 176.20 2wrr n ASN 12 N -0.37 0.00 -2.18 0.55 4.13 -1.26 -4.94 115.26 111.18 2wrr n ASN 12 Ca 0.31 -0.71 -0.03 0.00 1.68 0.00 0.00 54.58 55.83 2wrr n ASN 12 Cb 0.71 0.00 -0.04 0.00 -1.54 0.00 0.00 39.78 38.91 2wrr n ASN 12 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 2wrr n GLY 13 N 0.00 1.49 2.99 7.41 0.00 -1.26 -4.71 105.19 111.11 2wrr n GLY 13 Ca 0.00 -0.27 -0.11 0.00 0.00 0.00 0.00 46.02 45.64 2wrr n GLY 13 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 2wrr s ARG 14 N 2.05 0.25 -0.29 1.61 1.70 -1.26 -5.14 118.95 117.87 2wrr s ARG 14 Ca 0.15 -0.26 -0.15 0.00 -0.47 0.00 0.00 55.73 54.99 2wrr s ARG 14 Cb 0.07 0.10 0.11 0.00 -0.57 0.00 0.00 34.95 34.66 2wrr s ARG 14 CO 0.00 -0.05 0.79 0.34 -1.08 0.00 0.00 175.30 175.31 2wrr s ASP 15 N -0.80 -0.81 0.26 -2.89 3.68 -1.26 -5.16 116.67 109.69 2wrr s ASP 15 Ca -0.09 1.26 -0.29 0.00 2.13 0.00 0.00 52.55 55.56 2wrr s ASP 15 Cb -0.05 1.44 -0.09 0.00 -1.45 0.00 0.00 42.92 42.76 2wrr s ASP 15 CO 0.00 -0.20 1.23 -0.55 0.13 0.00 0.00 175.17 175.79 2wrr s SER 16 N 1.72 7.00 0.05 -0.34 0.15 -1.26 -4.91 113.70 116.10 2wrr s SER 16 Ca -0.09 2.42 -0.18 0.00 0.70 0.00 0.00 55.95 58.81 2wrr s SER 16 Cb -0.05 -2.63 -0.09 0.00 -1.71 0.00 0.00 66.02 61.54 2wrr s SER 16 CO -0.18 -0.39 0.42 1.67 1.20 0.00 0.00 173.24 175.96 2wrr n GLN 17 N 1.65 0.00 -2.59 5.44 -0.06 -1.26 -4.80 117.38 115.76 2wrr n GLN 17 Ca 0.02 0.00 -0.43 0.00 -2.00 0.00 0.00 57.00 54.59 2wrr n GLN 17 Cb 0.43 -0.65 -0.02 0.00 -4.06 0.00 0.00 30.24 25.94 2wrr n GLN 17 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 2wrr s ALA 18 N -0.23 3.31 -0.46 1.69 0.00 -1.26 -4.99 121.76 119.83 2wrr s ALA 18 Ca 0.40 -0.24 -0.24 0.00 0.00 0.00 0.00 51.96 51.88 2wrr s ALA 18 Cb -0.57 -3.80 0.03 0.00 0.00 0.00 0.00 23.12 18.78 2wrr s ALA 18 CO 0.29 -1.90 0.84 0.15 0.00 0.00 0.00 175.76 175.14 2wrr s LYS 19 N 4.12 3.44 -1.19 0.00 1.02 -1.26 -4.95 119.74 120.91 2wrr s LYS 19 Ca 0.48 -0.04 -0.23 0.00 0.02 0.00 0.00 55.97 56.21 2wrr s LYS 19 Cb -0.10 -3.94 -0.08 0.00 -0.52 0.00 0.00 37.83 33.18 2wrr s LYS 19 CO 0.24 -1.18 1.93 1.03 -0.92 0.00 0.00 175.35 176.45 2wrr s ARG 20 N 3.48 2.54 0.59 1.68 3.00 -1.26 -4.88 118.95 124.10 2wrr s ARG 20 Ca 0.32 -1.20 0.09 0.00 0.00 0.00 0.00 55.73 54.94 2wrr s ARG 20 Cb -0.11 -5.25 0.09 0.00 0.00 0.00 0.00 34.95 29.67 2wrr s ARG 20 CO 0.24 -3.94 0.78 1.28 0.00 0.00 0.00 175.30 173.65 2wrr n LEU 21 N 14.22 0.00 0.00 2.53 4.77 -1.26 -5.04 117.00 132.22 2wrr n LEU 21 Ca 0.45 -2.61 0.00 0.00 -0.03 0.00 0.00 56.01 53.82 2wrr n LEU 21 Cb 0.47 -0.39 0.00 0.00 -2.33 0.00 0.00 43.42 41.16 2wrr n LEU 21 CO 0.68 -0.70 0.00 0.61 -1.33 0.00 0.00 177.39 176.65 2wrr n GLY 22 N -2.20 0.30 3.77 -0.72 0.00 0.10 -4.93 105.19 101.51 2wrr n GLY 22 Ca 0.15 -2.28 -0.35 0.00 0.00 0.00 0.00 46.02 43.54 2wrr n GLY 22 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2wrr s VAL 23 N -0.20 3.08 0.00 1.61 1.01 -1.26 0.64 120.40 125.28 2wrr s VAL 23 Ca 0.00 0.65 0.00 0.00 0.00 0.00 0.00 61.98 62.63 2wrr s VAL 23 Cb 0.00 -3.25 0.00 0.00 0.00 0.00 0.00 36.38 33.13 2wrr s VAL 23 CO 0.00 -0.16 0.00 0.29 0.00 0.00 0.00 175.10 175.23 2wrr n LYS 24 N -1.46 0.70 -3.44 2.72 4.76 0.71 -4.86 118.16 117.29 2wrr n LYS 24 Ca 0.12 0.00 -0.17 0.00 -2.87 0.00 0.00 58.31 55.39 2wrr n LYS 24 Cb 0.51 -0.87 -0.04 0.00 -1.84 0.00 0.00 35.03 32.79 2wrr n LYS 24 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 2wrr n ARG 25 N -2.09 1.22 -1.52 1.97 5.12 -1.06 -5.03 116.66 115.27 2wrr n ARG 25 Ca 0.00 -2.01 -0.01 0.00 -1.93 0.00 0.00 57.85 53.90 2wrr n ARG 25 Cb 0.37 0.63 -0.00 0.00 -1.16 0.00 0.00 32.46 32.30 2wrr n ARG 25 CO 0.00 0.00 0.00 0.66 -1.93 0.00 0.00 177.63 176.36 2wrr n TYR 26 N -0.66 -0.66 -3.24 -1.55 4.02 -1.26 -4.98 117.16 108.82 2wrr n TYR 26 Ca -0.10 -0.11 -0.39 0.00 -0.01 0.00 0.00 57.90 57.29 2wrr n TYR 26 Cb 0.35 0.03 -0.06 0.00 -0.02 0.00 0.00 39.34 39.65 2wrr n TYR 26 CO 0.00 0.00 0.00 -1.21 -1.01 0.00 0.00 176.86 174.64 2wrr s GLU 27 N -2.03 4.28 0.00 -0.72 8.01 -1.21 -3.29 118.70 123.74 2wrr s GLU 27 Ca 0.01 0.70 0.00 0.00 0.01 0.00 0.00 54.97 55.69 2wrr s GLU 27 Cb -0.00 -3.32 0.00 0.00 -4.31 0.00 0.00 34.13 26.49 2wrr s GLU 27 CO 0.01 0.42 0.00 0.41 0.01 0.00 0.00 175.26 176.11 2wrr n GLY 28 N 2.34 0.61 2.79 -1.39 0.00 -1.22 -4.93 105.19 103.39 2wrr n GLY 28 Ca -0.08 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.67 2wrr n GLY 28 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2wrr s GLN 29 N -1.00 0.91 0.86 1.61 -0.21 -1.21 -5.01 119.66 115.63 2wrr s GLN 29 Ca 0.00 -0.44 -0.12 0.00 0.02 0.00 0.00 55.36 54.83 2wrr s GLN 29 Cb 0.00 -2.00 0.11 0.00 1.00 0.00 0.00 33.01 32.12 2wrr s GLN 29 CO 0.00 -0.55 1.11 0.14 -2.12 0.00 0.00 175.29 173.87 2wrr s VAL 30 N 1.78 2.58 -0.30 1.09 -7.23 -1.26 -2.39 120.40 114.66 2wrr s VAL 30 Ca -0.00 0.19 -0.04 0.00 -1.81 0.00 0.00 61.98 60.31 2wrr s VAL 30 Cb -0.16 -2.88 0.17 0.00 0.56 0.00 0.00 36.38 34.07 2wrr s VAL 30 CO -0.07 -0.24 0.63 0.68 -0.31 0.00 0.00 175.10 175.78 2wrr s VAL 31 N -3.15 -0.98 0.82 1.32 -7.23 -0.47 -4.78 120.40 105.93 2wrr s VAL 31 Ca 0.62 0.00 -0.16 0.00 -1.81 0.00 0.00 61.98 60.64 2wrr s VAL 31 Cb -0.15 -1.00 -0.06 0.00 0.56 0.00 0.00 36.38 35.72 2wrr s VAL 31 CO 0.54 0.00 0.06 0.54 -0.31 0.00 0.00 175.10 175.94 2wrr n ARG 32 N 5.43 0.04 -2.03 4.82 1.74 -1.26 -3.81 116.66 121.59 2wrr n ARG 32 Ca -0.04 0.04 -0.39 0.00 -0.77 0.00 0.00 57.85 56.69 2wrr n ARG 32 Cb 0.51 -1.51 0.00 0.00 -1.02 0.00 0.00 32.46 30.44 2wrr n ARG 32 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 2wrr s ALA 33 N -2.06 3.12 0.00 7.54 0.00 -1.26 -2.62 121.76 126.48 2wrr s ALA 33 Ca 0.56 1.21 0.00 0.00 0.00 0.00 0.00 51.96 53.72 2wrr s ALA 33 Cb -0.29 -3.49 0.00 0.00 0.00 0.00 0.00 23.12 19.34 2wrr s ALA 33 CO 0.68 -0.92 0.00 0.41 0.00 0.00 0.00 175.76 175.93 2wrr n GLY 34 N 0.63 3.09 3.59 0.00 0.00 -0.91 -4.95 105.19 106.63 2wrr n GLY 34 Ca 0.06 -0.93 -0.37 0.00 0.00 0.00 0.00 46.02 44.78 2wrr n GLY 34 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 2wrr n ASN 35 N 0.86 0.31 -4.75 1.61 4.13 -1.08 -4.84 115.26 111.51 2wrr n ASN 35 Ca 0.00 0.73 -0.31 0.00 1.68 0.00 0.00 54.58 56.68 2wrr n ASN 35 Cb 0.00 -1.36 -0.07 0.00 -1.54 0.00 0.00 39.78 36.81 2wrr n ASN 35 CO 0.00 0.00 0.00 0.27 0.28 0.00 0.00 177.26 177.81 2wrr s ILE 36 N -1.66 4.42 -0.13 2.41 -4.36 -1.26 -3.93 121.20 116.69 2wrr s ILE 36 Ca 0.74 -0.74 -0.08 0.00 -0.26 0.00 0.00 60.65 60.31 2wrr s ILE 36 Cb -0.39 -3.09 -0.03 0.00 1.25 0.00 0.00 42.46 40.20 2wrr s ILE 36 CO 0.49 0.18 -0.16 -0.07 0.24 0.00 0.00 174.94 175.62 2wrr h LEU 37 N 3.55 0.00 -7.48 0.37 3.38 0.40 -3.38 115.31 112.15 2wrr h LEU 37 Ca -0.47 0.00 -0.21 0.00 0.09 0.00 0.00 57.88 57.29 2wrr h LEU 37 Cb 1.17 0.00 -0.29 0.00 0.09 0.00 0.00 40.66 41.63 2wrr h LEU 37 CO 0.63 0.70 -0.55 -0.69 0.09 0.00 0.00 178.44 178.63 2wrr s VAL 38 N -2.15 -0.03 -0.98 1.22 1.01 -1.24 0.26 120.40 118.50 2wrr s VAL 38 Ca -0.13 0.09 -0.19 0.00 0.00 0.00 0.00 61.98 61.75 2wrr s VAL 38 Cb 0.02 -0.26 0.12 0.00 0.00 0.00 0.00 36.38 36.26 2wrr s VAL 38 CO 0.20 0.04 1.21 -0.13 0.00 0.00 0.00 175.10 176.42 2wrr s ARG 39 N 0.70 3.66 0.56 2.72 1.81 0.21 -2.12 118.95 126.49 2wrr s ARG 39 Ca -0.05 -1.77 0.09 0.00 -1.72 0.00 0.00 55.73 52.28 2wrr s ARG 39 Cb -0.07 -5.00 0.08 0.00 -0.45 0.00 0.00 34.95 29.51 2wrr s ARG 39 CO -0.04 -1.84 0.77 1.14 -0.68 0.00 0.00 175.30 174.65 2wrr s GLN 40 N 2.90 2.36 0.00 3.54 -2.07 -1.09 -0.72 119.66 124.58 2wrr s GLN 40 Ca 0.36 -1.57 0.00 0.00 -1.82 0.00 0.00 55.36 52.33 2wrr s GLN 40 Cb -0.04 -2.65 0.00 0.00 -1.09 0.00 0.00 33.01 29.23 2wrr s GLN 40 CO -0.08 -0.80 0.00 -2.13 -1.32 0.00 0.00 175.29 170.96 2wrr n ARG 41 N -2.21 0.00 0.10 9.60 3.00 -1.26 -4.70 116.66 121.20 2wrr n ARG 41 Ca 0.15 0.00 -0.05 0.00 -0.00 0.00 0.00 57.85 57.95 2wrr n ARG 41 Cb 0.61 0.00 -0.02 0.00 0.00 0.00 0.00 32.46 33.05 2wrr n ARG 41 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.63 178.41 2wrr h GLY 42 N 0.00 -0.32 0.00 5.14 0.00 -1.94 -3.42 103.07 102.53 2wrr h GLY 42 Ca 0.00 0.12 0.00 0.00 0.00 0.00 0.00 47.33 47.45 2wrr h GLY 42 CO 0.00 -0.12 0.00 -0.37 0.00 0.00 0.00 176.54 176.05 2wrr n THR 43 N -3.77 0.00 -0.04 4.70 5.66 -1.26 -4.93 114.28 114.63 2wrr n THR 43 Ca -0.04 0.00 -0.09 0.00 -3.05 0.00 0.00 64.05 60.88 2wrr n THR 43 Cb 0.12 0.00 0.07 0.00 -1.55 0.00 0.00 70.33 68.97 2wrr n THR 43 CO 0.00 0.00 0.00 0.03 -3.05 0.00 0.00 175.07 172.05 2wrr h ARG 44 N 0.00 0.68 -3.47 1.09 3.08 -1.95 -3.40 114.38 110.41 2wrr h ARG 44 Ca 0.00 -0.34 -0.62 0.00 0.07 0.00 0.00 59.98 59.09 2wrr h ARG 44 Cb 0.00 0.00 -0.40 0.00 0.08 0.00 0.00 29.97 29.65 2wrr h ARG 44 CO 0.00 0.95 -0.71 -0.06 -1.07 0.00 0.00 179.97 179.08 2wrr s PHE 45 N -4.33 2.60 0.23 3.04 0.40 -1.26 -4.17 117.98 114.49 2wrr s PHE 45 Ca -0.09 -2.64 -0.32 0.00 -0.60 0.00 0.00 56.93 53.29 2wrr s PHE 45 Cb 0.12 -2.31 -0.12 0.00 0.51 0.00 0.00 43.02 41.22 2wrr s PHE 45 CO 0.84 -0.81 1.69 0.15 0.70 0.00 0.00 175.22 177.78 2wrr s LYS 46 N 0.44 4.13 0.49 0.44 1.02 -0.55 -4.80 119.74 120.91 2wrr s LYS 46 Ca 0.15 2.59 -0.14 0.00 0.02 0.00 0.00 55.97 58.60 2wrr s LYS 46 Cb -0.23 -3.07 -0.10 0.00 -0.52 0.00 0.00 37.83 33.92 2wrr s LYS 46 CO -0.05 -0.72 -0.77 -2.30 -0.92 0.00 0.00 175.35 170.59 2wrr n PRO 47 N 3.58 0.00 -4.19 -1.68 -0.02 -1.26 -3.97 135.00 127.46 2wrr n PRO 47 Ca 0.14 0.00 -0.24 0.00 -2.02 0.00 0.00 63.50 61.38 2wrr n PRO 47 Cb 0.36 -0.49 -0.06 0.00 -0.02 0.00 0.00 33.50 33.28 2wrr n PRO 47 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2wrr n GLY 48 N 1.71 3.37 3.72 -1.23 0.00 -0.59 -4.25 105.19 107.93 2wrr n GLY 48 Ca -0.01 -2.14 -0.42 0.00 0.00 0.00 0.00 46.02 43.46 2wrr n GLY 48 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wrr s LYS 49 N -3.43 4.23 -1.87 1.61 1.02 -1.26 0.05 119.74 120.09 2wrr s LYS 49 Ca 0.16 2.32 0.00 0.00 0.02 0.00 0.00 55.97 58.47 2wrr s LYS 49 Cb 0.01 -3.16 0.00 0.00 -0.52 0.00 0.00 37.83 34.16 2wrr s LYS 49 CO 0.11 -0.57 0.00 0.09 -0.92 0.00 0.00 175.35 174.06 2wrr n ASN 50 N 3.77 -5.62 -3.63 2.83 4.13 -1.26 -3.12 115.26 112.37 2wrr n ASN 50 Ca 0.13 0.17 -0.28 0.00 1.68 0.00 0.00 54.58 56.27 2wrr n ASN 50 Cb 0.39 -4.73 -0.16 0.00 -1.54 0.00 0.00 39.78 33.75 2wrr n ASN 50 CO 0.00 0.00 0.00 -0.69 0.28 0.00 0.00 177.26 176.85 2wrr s VAL 51 N -2.91 0.20 0.04 2.41 1.01 0.11 -3.68 120.40 117.58 2wrr s VAL 51 Ca 0.00 -0.69 0.00 0.00 0.00 0.00 0.00 61.98 61.29 2wrr s VAL 51 Cb 0.00 -1.01 0.00 0.00 0.00 0.00 0.00 36.38 35.37 2wrr s VAL 51 CO 0.00 -0.52 0.03 0.61 0.00 0.00 0.00 175.10 175.23 2wrr n GLY 52 N 5.15 2.90 3.55 4.51 0.00 -1.26 -1.54 105.19 118.49 2wrr n GLY 52 Ca -0.06 -2.17 -0.16 0.00 0.00 0.00 0.00 46.02 43.63 2wrr n GLY 52 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 2wrr s MET 53 N -2.16 0.92 0.00 1.61 0.00 -1.26 -3.74 119.30 114.67 2wrr s MET 53 Ca 0.02 0.33 0.00 0.00 0.00 0.00 0.00 55.69 56.04 2wrr s MET 53 Cb -0.00 0.43 0.00 0.00 0.00 0.00 0.00 34.83 35.26 2wrr s MET 53 CO 0.02 -0.26 0.00 0.41 0.00 0.00 0.00 175.02 175.18 2wrr n GLY 54 N 1.12 5.17 0.00 2.11 0.00 -1.26 -4.99 105.19 107.34 2wrr n GLY 54 Ca -0.16 -1.77 0.00 0.00 0.00 0.00 0.00 46.02 44.09 2wrr n GLY 54 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wrr n ARG 55 N 0.00 0.00 0.00 1.61 1.74 -1.26 -2.33 116.66 116.42 2wrr n ARG 55 Ca 0.00 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.08 2wrr n ARG 55 Cb 0.00 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.44 2wrr n ARG 55 CO 0.00 0.00 0.00 -0.40 -1.52 0.00 0.00 177.63 175.71 2wrr n ASP 56 N 0.00 0.00 -2.83 0.55 5.68 -1.26 -4.68 116.55 114.00 2wrr n ASP 56 Ca 0.00 0.00 -0.01 0.00 -0.50 0.00 0.00 54.79 54.28 2wrr n ASP 56 Cb 0.00 0.00 -0.01 0.00 -1.14 0.00 0.00 41.12 39.97 2wrr n ASP 56 CO 0.00 0.00 0.00 0.49 -1.33 0.00 0.00 177.20 176.36 2wrr n PHE 57 N -0.09 -2.85 -3.97 2.11 3.72 -0.99 -4.69 117.46 110.71 2wrr n PHE 57 Ca 0.00 1.41 -0.10 0.00 -0.05 0.00 0.00 57.45 58.71 2wrr n PHE 57 Cb 0.00 -3.03 -0.07 0.00 -0.94 0.00 0.00 39.48 35.44 2wrr n PHE 57 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 176.76 177.70 2wrr s THR 58 N -1.10 0.07 0.06 4.37 2.01 -1.26 -2.66 115.64 117.12 2wrr s THR 58 Ca -0.07 -1.41 0.09 0.00 0.31 0.00 0.00 61.69 60.61 2wrr s THR 58 Cb 0.00 -1.85 -0.03 0.00 0.01 0.00 0.00 72.50 70.63 2wrr s THR 58 CO 0.54 -0.30 -0.25 -0.76 -0.69 0.00 0.00 174.62 173.15 2wrr s LEU 59 N -2.97 2.26 0.00 4.42 1.43 -0.90 -4.29 118.68 118.63 2wrr s LEU 59 Ca 0.18 -0.59 0.00 0.00 -1.03 0.00 0.00 54.13 52.69 2wrr s LEU 59 Cb 0.03 -1.32 0.00 0.00 0.03 0.00 0.00 46.19 44.94 2wrr s LEU 59 CO 0.00 0.25 0.00 2.22 0.23 0.00 0.00 176.35 179.05 2wrr n PHE 60 N 1.63 0.00 -3.46 0.29 1.16 -1.25 0.29 117.46 116.12 2wrr n PHE 60 Ca -0.17 0.00 -0.14 0.00 -1.87 0.00 0.00 57.45 55.27 2wrr n PHE 60 Cb 0.52 0.00 -0.03 0.00 -1.61 0.00 0.00 39.48 38.36 2wrr n PHE 60 CO 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 176.76 174.89 2wrr s ALA 61 N -1.32 -1.62 -0.64 1.98 0.00 -1.25 -4.47 121.76 114.44 2wrr s ALA 61 Ca 0.00 0.73 0.06 0.00 0.00 0.00 0.00 51.96 52.75 2wrr s ALA 61 Cb 0.00 0.60 0.02 0.00 0.00 0.00 0.00 23.12 23.74 2wrr s ALA 61 CO 0.00 -0.64 0.58 1.47 0.00 0.00 0.00 175.76 177.17 2wrr n LEU 62 N 0.04 1.19 -3.68 0.00 -0.00 -1.24 -2.14 117.00 111.18 2wrr n LEU 62 Ca -0.18 -0.87 -0.10 0.00 -0.00 0.00 0.00 56.01 54.86 2wrr n LEU 62 Cb 0.62 0.00 -0.11 0.00 -0.00 0.00 0.00 43.42 43.93 2wrr n LEU 62 CO 0.16 0.25 -0.01 0.68 -0.00 0.00 0.00 177.39 178.47 2wrr s VAL 63 N -0.78 -0.36 1.00 1.47 -7.23 -1.26 -4.84 120.40 108.41 2wrr s VAL 63 Ca 0.06 0.17 -0.15 0.00 -1.81 0.00 0.00 61.98 60.25 2wrr s VAL 63 Cb 0.05 -0.58 0.23 0.00 0.56 0.00 0.00 36.38 36.64 2wrr s VAL 63 CO 0.12 0.07 0.53 0.47 -0.31 0.00 0.00 175.10 175.97 2wrr n ASP 64 N 4.93 -3.25 0.00 4.85 8.00 -1.26 -4.67 116.55 125.16 2wrr n ASP 64 Ca -0.14 -0.53 0.00 0.00 0.71 0.00 0.00 54.79 54.83 2wrr n ASP 64 Cb 0.52 -0.71 0.00 0.00 -0.02 0.00 0.00 41.12 40.91 2wrr n ASP 64 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2wrr n GLY 65 N -2.91 3.54 3.75 0.44 0.00 -1.25 -4.25 105.19 104.51 2wrr n GLY 65 Ca 0.08 -1.85 -0.41 0.00 0.00 0.00 0.00 46.02 43.84 2wrr n GLY 65 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2wrr s VAL 66 N -2.69 2.79 0.61 1.61 1.01 -0.19 -1.37 120.40 122.18 2wrr s VAL 66 Ca 0.00 0.69 -0.00 0.00 0.00 0.00 0.00 61.98 62.67 2wrr s VAL 66 Cb 0.00 -3.44 0.06 0.00 0.00 0.00 0.00 36.38 33.00 2wrr s VAL 66 CO 0.00 0.12 0.86 -0.69 0.00 0.00 0.00 175.10 175.39 2wrr s VAL 67 N -0.22 2.48 -0.14 2.92 1.01 -1.01 0.14 120.40 125.59 2wrr s VAL 67 Ca 0.56 -0.61 -0.30 0.00 0.00 0.00 0.00 61.98 61.63 2wrr s VAL 67 Cb -0.40 -2.87 0.13 0.00 0.00 0.00 0.00 36.38 33.24 2wrr s VAL 67 CO 0.44 0.00 1.04 -1.83 0.00 0.00 0.00 175.10 174.75 2wrr s GLU 68 N -4.91 0.56 0.25 2.72 -1.05 0.41 -3.36 118.70 113.31 2wrr s GLU 68 Ca 0.60 -0.01 0.08 0.00 -0.15 0.00 0.00 54.97 55.49 2wrr s GLU 68 Cb -0.09 0.26 -0.04 0.00 -0.44 0.00 0.00 34.13 33.82 2wrr s GLU 68 CO 0.41 -0.20 0.11 -0.06 0.95 0.00 0.00 175.26 176.46 2wrr s PHE 69 N -1.77 2.94 -0.09 4.83 0.40 -1.26 -0.94 117.98 122.08 2wrr s PHE 69 Ca 0.02 -0.15 -0.03 0.00 -0.60 0.00 0.00 56.93 56.17 2wrr s PHE 69 Cb -0.01 -1.33 0.05 0.00 0.51 0.00 0.00 43.02 42.24 2wrr s PHE 69 CO -0.03 0.56 0.15 -1.14 0.70 0.00 0.00 175.22 175.46 2wrr s GLN 70 N -3.67 0.03 -0.11 0.44 0.74 -1.18 -4.97 119.66 110.94 2wrr s GLN 70 Ca 0.32 0.49 -0.08 0.00 0.05 0.00 0.00 55.36 56.14 2wrr s GLN 70 Cb -0.08 -0.43 -0.04 0.00 1.10 0.00 0.00 33.01 33.56 2wrr s GLN 70 CO 0.23 -0.35 0.18 0.34 -0.55 0.00 0.00 175.29 175.13 2wrr s ASP 71 N 2.27 6.44 0.00 6.67 -1.08 -1.26 -0.44 116.67 129.27 2wrr s ASP 71 Ca 0.04 0.53 0.00 0.00 -0.52 0.00 0.00 52.55 52.59 2wrr s ASP 71 Cb -0.12 -2.10 0.00 0.00 -1.46 0.00 0.00 42.92 39.24 2wrr s ASP 71 CO -0.06 0.39 0.60 0.54 0.52 0.00 0.00 175.17 177.16 2wrr n ARG 72 N 2.03 0.77 0.00 4.34 1.74 0.14 -4.99 116.66 120.68 2wrr n ARG 72 Ca -0.19 -0.77 0.00 0.00 -0.77 0.00 0.00 57.85 56.12 2wrr n ARG 72 Cb 0.55 -0.83 0.00 0.00 -1.02 0.00 0.00 32.46 31.16 2wrr n ARG 72 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2wrr n GLY 73 N -0.18 0.22 0.95 -0.13 0.00 -1.22 -2.94 105.19 101.88 2wrr n GLY 73 Ca 0.00 0.46 0.00 0.00 0.00 0.00 0.00 46.02 46.48 2wrr n GLY 73 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wrr n ARG 74 N 0.00 0.76 0.00 1.61 5.12 -1.26 -3.00 116.66 119.90 2wrr n ARG 74 Ca 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.92 2wrr n ARG 74 Cb 0.00 -1.15 0.00 0.00 -1.16 0.00 0.00 32.46 30.15 2wrr n ARG 74 CO 0.00 0.00 0.00 1.28 -1.93 0.00 0.00 177.63 176.98 2wrr n LEU 75 N 0.56 0.00 0.00 0.55 4.77 -1.15 -5.17 117.00 116.56 2wrr n LEU 75 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 2wrr n LEU 75 Cb 0.36 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.45 2wrr n LEU 75 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.39 176.67 2wrr n GLY 76 N 0.00 0.20 3.40 -0.72 0.00 -1.16 -4.94 105.19 101.97 2wrr n GLY 76 Ca 0.00 -2.30 -0.29 0.00 0.00 0.00 0.00 46.02 43.43 2wrr n GLY 76 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2wrr s ARG 77 N -0.68 1.58 0.42 1.61 0.52 -1.26 0.25 118.95 121.40 2wrr s ARG 77 Ca 0.00 -1.25 0.04 0.00 -0.52 0.00 0.00 55.73 54.00 2wrr s ARG 77 Cb 0.00 -1.97 -0.02 0.00 0.52 0.00 0.00 34.95 33.48 2wrr s ARG 77 CO 0.00 0.47 0.15 0.71 0.02 0.00 0.00 175.30 176.65 2wrr s TYR 78 N -1.01 1.78 -0.33 -0.53 1.51 0.41 -1.48 117.35 117.70 2wrr s TYR 78 Ca 0.14 -1.36 -0.00 0.00 -1.01 0.00 0.00 57.07 54.85 2wrr s TYR 78 Cb -0.10 -1.12 0.14 0.00 -0.11 0.00 0.00 41.96 40.76 2wrr s TYR 78 CO 0.06 -0.38 0.27 0.08 -1.11 0.00 0.00 175.55 174.47 2wrr s VAL 79 N -3.19 -0.20 0.14 0.71 1.01 -1.25 -3.13 120.40 114.48 2wrr s VAL 79 Ca 0.23 -0.95 -0.13 0.00 0.00 0.00 0.00 61.98 61.13 2wrr s VAL 79 Cb 0.02 -0.93 -0.07 0.00 0.00 0.00 0.00 36.38 35.40 2wrr s VAL 79 CO 0.16 -0.67 0.52 -1.00 0.00 0.00 0.00 175.10 174.11 2wrr s HIS 80 N 1.77 3.59 -0.85 5.22 3.76 -0.12 -3.23 115.29 125.43 2wrr s HIS 80 Ca 0.13 1.00 -0.03 0.00 -0.15 0.00 0.00 55.06 56.01 2wrr s HIS 80 Cb -0.17 -2.32 0.21 0.00 1.11 0.00 0.00 32.58 31.41 2wrr s HIS 80 CO -0.18 0.44 0.74 0.08 -0.85 0.00 0.00 174.74 174.97 2wrr s VAL 81 N -1.47 4.41 0.13 -0.90 1.01 -1.18 -0.44 120.40 121.96 2wrr s VAL 81 Ca 0.37 -3.60 -0.34 0.00 0.00 0.00 0.00 61.98 58.41 2wrr s VAL 81 Cb -0.15 -3.75 -0.14 0.00 0.00 0.00 0.00 36.38 32.35 2wrr s VAL 81 CO 0.19 -1.05 1.61 -1.14 0.00 0.00 0.00 175.10 174.71 2wrr n ARG 82 N 2.65 2.15 0.00 2.72 0.63 0.12 -4.77 116.66 120.16 2wrr n ARG 82 Ca 0.19 0.78 0.00 0.00 -0.92 0.00 0.00 57.85 57.89 2wrr n ARG 82 Cb 0.38 -2.56 0.00 0.00 0.45 0.00 0.00 32.46 30.73 2wrr n ARG 82 CO 0.00 0.00 0.00 -2.30 -2.51 0.00 0.00 177.63 172.82 2wrr n PRO 83 N 3.82 3.52 -3.56 -0.14 -0.02 -1.26 -1.03 135.00 136.32 2wrr n PRO 83 Ca 0.18 0.00 -0.27 0.00 -2.02 0.00 0.00 63.50 61.38 2wrr n PRO 83 Cb 0.29 0.00 -0.16 0.00 -0.02 0.00 0.00 33.50 33.61 2wrr n PRO 83 CO 0.00 0.00 0.00 -0.48 1.98 0.00 0.00 175.50 177.00 2wrr s LEU 84 N 0.00 0.43 0.00 2.45 0.05 -1.26 -4.35 118.68 116.00 2wrr s LEU 84 Ca 0.00 -0.99 0.07 0.00 0.05 0.00 0.00 54.13 53.27 2wrr s LEU 84 Cb 0.00 -0.27 0.06 0.00 -2.05 0.00 0.00 46.19 43.93 2wrr s LEU 84 CO 0.00 -0.40 0.73 0.00 -0.55 0.00 0.00 176.35 176.13