#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wh3 s GLN 3 N 0.00 0.22 -0.27 5.31 -0.21 -1.26 -4.66 119.66 118.79 2wh3 s GLN 3 Ca 0.00 -0.07 -0.24 0.00 0.02 0.00 0.00 55.36 55.07 2wh3 s GLN 3 Cb 0.00 -1.62 -0.00 0.00 1.00 0.00 0.00 33.01 32.39 2wh3 s GLN 3 CO 0.00 -0.58 0.81 0.71 -2.12 0.00 0.00 175.29 174.11 2wh3 s TYR 4 N 2.06 3.26 0.14 0.91 1.51 -1.14 -4.87 117.35 119.22 2wh3 s TYR 4 Ca 0.02 0.99 0.08 0.00 -1.01 0.00 0.00 57.07 57.16 2wh3 s TYR 4 Cb -0.15 -3.13 -0.04 0.00 -0.11 0.00 0.00 41.96 38.53 2wh3 s TYR 4 CO -0.08 -0.47 -0.19 -0.47 -1.11 0.00 0.00 175.55 173.23 2wh3 s TYR 5 N 2.90 1.80 -0.17 2.71 6.14 -1.26 -0.72 117.35 128.75 2wh3 s TYR 5 Ca 0.34 -0.45 -0.28 0.00 0.64 0.00 0.00 57.07 57.32 2wh3 s TYR 5 Cb -0.15 -0.94 0.08 0.00 0.42 0.00 0.00 41.96 41.37 2wh3 s TYR 5 CO 0.10 0.28 0.74 0.20 0.64 0.00 0.00 175.55 177.50 2wh3 s GLY 6 N -2.36 -0.52 -0.25 8.97 0.00 -1.07 -3.27 107.32 108.82 2wh3 s GLY 6 Ca 0.12 1.77 -0.10 0.00 0.00 0.00 0.00 44.72 46.50 2wh3 s GLY 6 CO 0.06 1.37 0.16 -1.59 0.00 0.00 0.00 173.10 173.10 2wh3 s THR 7 N -0.39 5.27 -0.15 0.90 2.01 -1.26 -1.86 115.64 120.16 2wh3 s THR 7 Ca -0.05 0.15 -0.07 0.00 0.31 0.00 0.00 61.69 62.04 2wh3 s THR 7 Cb -0.03 -3.47 -0.04 0.00 0.01 0.00 0.00 72.50 68.97 2wh3 s THR 7 CO 0.04 0.32 0.07 -0.83 -0.69 0.00 0.00 174.62 173.54 2wh3 s GLY 8 N 1.27 1.96 -0.23 4.40 0.00 0.14 -4.07 107.32 110.80 2wh3 s GLY 8 Ca 0.07 -0.73 -0.06 0.00 0.00 0.00 0.00 44.72 44.01 2wh3 s GLY 8 CO 0.06 -0.14 0.44 -1.60 0.00 0.00 0.00 173.10 171.86 2wh3 s ARG 9 N -0.16 0.37 -0.28 2.90 3.52 -1.25 0.14 118.95 124.19 2wh3 s ARG 9 Ca 0.08 0.94 -0.01 0.00 -0.13 0.00 0.00 55.73 56.61 2wh3 s ARG 9 Cb -0.12 0.18 0.13 0.00 -1.56 0.00 0.00 34.95 33.59 2wh3 s ARG 9 CO 0.01 -0.38 0.30 0.50 -0.81 0.00 0.00 175.30 174.91 2wh3 s ARG 10 N 2.64 0.32 -0.20 5.12 3.52 0.14 -4.86 118.95 125.63 2wh3 s ARG 10 Ca 0.04 -0.08 -0.03 0.00 -0.13 0.00 0.00 55.73 55.53 2wh3 s ARG 10 Cb -0.13 -0.68 0.01 0.00 -1.56 0.00 0.00 34.95 32.59 2wh3 s ARG 10 CO -0.15 -0.98 0.06 1.17 -0.81 0.00 0.00 175.30 174.59 2wh3 n LYS 11 N 5.32 -3.07 -1.01 5.12 4.81 -1.26 -3.54 118.16 124.51 2wh3 n LYS 11 Ca -0.02 2.51 -0.06 0.00 -0.87 0.00 0.00 58.31 59.86 2wh3 n LYS 11 Cb 0.47 -4.24 -0.03 0.00 0.02 0.00 0.00 35.03 31.25 2wh3 n LYS 11 CO 0.00 0.00 0.00 0.39 1.17 0.00 0.00 177.40 178.96 2wh3 n GLU 12 N 1.19 -1.44 -4.07 1.64 -0.58 -1.26 -4.82 120.64 111.29 2wh3 n GLU 12 Ca -0.10 0.44 -0.24 0.00 -0.42 0.00 0.00 57.16 56.83 2wh3 n GLU 12 Cb 0.24 -4.37 -0.17 0.00 -0.57 0.00 0.00 31.44 26.58 2wh3 n GLU 12 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2wh3 s ALA 13 N -1.37 1.07 -0.11 0.62 0.00 -1.23 -2.17 121.76 118.57 2wh3 s ALA 13 Ca 0.00 -0.35 0.03 0.00 0.00 0.00 0.00 51.96 51.64 2wh3 s ALA 13 Cb 0.00 -0.71 0.01 0.00 0.00 0.00 0.00 23.12 22.41 2wh3 s ALA 13 CO 0.00 -0.24 -0.20 0.08 0.00 0.00 0.00 175.76 175.40 2wh3 s VAL 14 N 1.38 1.85 -0.07 0.00 1.01 -1.11 -0.68 120.40 122.79 2wh3 s VAL 14 Ca -0.02 -0.88 0.05 0.00 0.00 0.00 0.00 61.98 61.12 2wh3 s VAL 14 Cb -0.14 -1.63 -0.01 0.00 0.00 0.00 0.00 36.38 34.60 2wh3 s VAL 14 CO -0.04 0.51 -0.22 0.00 0.00 0.00 0.00 175.10 175.36 2wh3 s ALA 15 N 0.63 2.31 -0.23 5.51 0.00 0.38 -1.59 121.76 128.77 2wh3 s ALA 15 Ca -0.13 -1.01 -0.11 0.00 0.00 0.00 0.00 51.96 50.72 2wh3 s ALA 15 Cb -0.16 -0.81 -0.05 0.00 0.00 0.00 0.00 23.12 22.09 2wh3 s ALA 15 CO 0.03 0.40 0.17 0.50 0.00 0.00 0.00 175.76 176.86 2wh3 s ARG 16 N -0.10 4.10 -0.25 0.00 3.52 0.23 0.26 118.95 126.70 2wh3 s ARG 16 Ca -0.04 -0.23 -0.02 0.00 -0.13 0.00 0.00 55.73 55.30 2wh3 s ARG 16 Cb -0.14 -3.52 0.02 0.00 -1.56 0.00 0.00 34.95 29.75 2wh3 s ARG 16 CO 0.04 0.10 -0.04 0.08 -0.81 0.00 0.00 175.30 174.67 2wh3 s VAL 17 N 0.94 3.06 -0.13 7.11 1.01 -0.78 -1.17 120.40 130.45 2wh3 s VAL 17 Ca 0.08 -0.96 -0.01 0.00 0.00 0.00 0.00 61.98 61.10 2wh3 s VAL 17 Cb -0.13 -2.56 -0.02 0.00 0.00 0.00 0.00 36.38 33.67 2wh3 s VAL 17 CO 0.04 0.18 -0.10 -0.36 0.00 0.00 0.00 175.10 174.86 2wh3 s PHE 18 N 1.36 2.88 -0.04 5.22 2.99 -0.29 -2.61 117.98 127.48 2wh3 s PHE 18 Ca 0.01 -0.50 0.06 0.00 0.00 0.00 0.00 56.93 56.50 2wh3 s PHE 18 Cb -0.17 -1.87 -0.02 0.00 0.00 0.00 0.00 43.02 40.96 2wh3 s PHE 18 CO -0.03 -0.13 -0.21 -0.51 -0.00 0.00 0.00 175.22 174.34 2wh3 s LEU 19 N 0.28 2.32 -0.15 -0.37 1.43 0.10 0.23 118.68 122.52 2wh3 s LEU 19 Ca -0.08 -0.37 -0.03 0.00 -1.03 0.00 0.00 54.13 52.63 2wh3 s LEU 19 Cb -0.15 -1.43 0.05 0.00 0.03 0.00 0.00 46.19 44.69 2wh3 s LEU 19 CO 0.05 0.32 0.03 -0.13 0.23 0.00 0.00 176.35 176.84 2wh3 s ARG 20 N -0.58 0.55 0.10 1.70 0.52 -0.33 -2.88 118.95 118.04 2wh3 s ARG 20 Ca 0.08 -0.18 -0.35 0.00 -0.52 0.00 0.00 55.73 54.76 2wh3 s ARG 20 Cb -0.11 -1.65 -0.15 0.00 0.52 0.00 0.00 34.95 33.56 2wh3 s ARG 20 CO 0.00 -0.52 1.49 -2.30 0.02 0.00 0.00 175.30 173.99 2wh3 n PRO 21 N 5.12 1.68 0.00 3.54 -0.02 -1.26 0.18 135.00 144.24 2wh3 n PRO 21 Ca -0.08 0.61 0.00 0.00 -2.02 0.00 0.00 63.50 62.01 2wh3 n PRO 21 Cb 0.48 -2.32 0.00 0.00 -0.02 0.00 0.00 33.50 31.64 2wh3 n PRO 21 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2wh3 n GLY 22 N 3.09 -0.82 0.06 -1.23 0.00 0.12 -4.65 105.19 101.76 2wh3 n GLY 22 Ca 0.18 -0.15 -0.02 0.00 0.00 0.00 0.00 46.02 46.03 2wh3 n GLY 22 CO 0.00 0.00 0.00 3.43 0.00 0.00 0.00 173.32 176.75 2wh3 h ASN 23 N 0.00 -0.18 0.00 1.61 -0.26 -1.87 -3.34 115.58 111.54 2wh3 h ASN 23 Ca 0.00 0.02 0.00 0.00 -0.56 0.00 0.00 56.30 55.76 2wh3 h ASN 23 Cb 0.00 0.06 0.00 0.00 -1.06 0.00 0.00 38.32 37.32 2wh3 h ASN 23 CO 0.00 -0.08 0.00 0.61 -1.06 0.00 0.00 177.43 176.90 2wh3 n GLY 24 N -1.07 0.68 3.40 2.83 0.00 -1.26 -2.44 105.19 107.34 2wh3 n GLY 24 Ca -0.01 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.61 2wh3 n GLY 24 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 2wh3 n LYS 25 N 0.00 0.39 -4.54 1.61 2.85 -1.26 -4.39 118.16 112.81 2wh3 n LYS 25 Ca 0.00 0.15 -0.22 0.00 -1.05 0.00 0.00 58.31 57.19 2wh3 n LYS 25 Cb 0.00 -1.43 -0.14 0.00 -0.65 0.00 0.00 35.03 32.81 2wh3 n LYS 25 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 177.40 177.43 2wh3 s VAL 26 N -1.68 1.21 0.17 0.58 1.01 -1.26 -1.93 120.40 118.50 2wh3 s VAL 26 Ca 0.64 -0.86 0.10 0.00 0.00 0.00 0.00 61.98 61.86 2wh3 s VAL 26 Cb -0.53 -1.05 -0.04 0.00 0.00 0.00 0.00 36.38 34.76 2wh3 s VAL 26 CO 0.59 0.18 -0.23 -0.89 0.00 0.00 0.00 175.10 174.74 2wh3 s THR 27 N -0.62 2.17 -0.13 3.92 2.01 0.10 -3.07 115.64 120.02 2wh3 s THR 27 Ca 0.04 -1.91 -0.05 0.00 0.31 0.00 0.00 61.69 60.08 2wh3 s THR 27 Cb -0.07 -1.99 0.06 0.00 0.01 0.00 0.00 72.50 70.51 2wh3 s THR 27 CO 0.01 -0.10 0.28 -0.69 -0.69 0.00 0.00 174.62 173.42 2wh3 s VAL 28 N -1.56 -0.38 -1.04 3.82 1.01 -0.55 -0.67 120.40 121.04 2wh3 s VAL 28 Ca 0.17 0.25 0.00 0.00 0.00 0.00 0.00 61.98 62.39 2wh3 s VAL 28 Cb -0.08 -0.46 0.00 0.00 0.00 0.00 0.00 36.38 35.83 2wh3 s VAL 28 CO 0.08 0.10 0.00 0.59 0.00 0.00 0.00 175.10 175.87 2wh3 n ASN 29 N 5.17 -3.40 -0.73 3.32 4.13 -0.42 -1.50 115.26 121.83 2wh3 n ASN 29 Ca -0.10 0.24 -0.00 0.00 1.68 0.00 0.00 54.58 56.40 2wh3 n ASN 29 Cb 0.50 -3.01 0.00 0.00 -1.54 0.00 0.00 39.78 35.73 2wh3 n ASN 29 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 2wh3 n GLY 30 N -0.58 0.74 3.49 7.41 0.00 -1.26 -5.07 105.19 109.92 2wh3 n GLY 30 Ca -0.13 -0.59 -0.10 0.00 0.00 0.00 0.00 46.02 45.20 2wh3 n GLY 30 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 2wh3 s GLN 31 N -4.62 1.34 0.26 1.61 0.74 -0.56 -5.15 119.66 113.27 2wh3 s GLN 31 Ca 0.00 -0.72 -0.30 0.00 0.05 0.00 0.00 55.36 54.40 2wh3 s GLN 31 Cb -0.00 0.55 -0.09 0.00 1.10 0.00 0.00 33.01 34.56 2wh3 s GLN 31 CO 0.01 -0.58 1.16 0.34 -0.55 0.00 0.00 175.29 175.67 2wh3 s ASP 32 N -2.82 7.13 0.27 6.67 -1.08 -1.26 -1.48 116.67 124.10 2wh3 s ASP 32 Ca 0.06 2.32 -0.00 0.00 -0.52 0.00 0.00 52.55 54.40 2wh3 s ASP 32 Cb -0.01 -2.62 0.58 0.00 -1.46 0.00 0.00 42.92 39.41 2wh3 s ASP 32 CO -0.07 -0.28 1.72 0.15 0.52 0.00 0.00 175.17 177.21 2wh3 h PHE 33 N 4.23 0.59 -0.96 -5.34 3.57 -1.90 0.70 116.94 117.84 2wh3 h PHE 33 Ca -0.46 0.04 -0.63 0.00 3.53 0.00 0.00 57.97 60.45 2wh3 h PHE 33 Cb 1.21 -0.13 -0.28 0.00 2.79 0.00 0.00 35.95 39.54 2wh3 h PHE 33 CO 0.59 0.02 0.81 0.09 -2.23 0.00 0.00 178.31 177.60 2wh3 n ASN 34 N -5.01 6.96 0.00 0.41 4.13 -1.26 -2.10 115.26 118.38 2wh3 n ASN 34 Ca 0.18 -3.70 0.00 0.00 1.68 0.00 0.00 54.58 52.74 2wh3 n ASN 34 Cb 0.52 -0.96 0.00 0.00 -1.54 0.00 0.00 39.78 37.80 2wh3 n ASN 34 CO 0.00 0.00 0.00 1.21 0.28 0.00 0.00 177.26 178.75 2wh3 n GLU 35 N -0.87 2.78 -0.06 3.52 2.13 0.10 -4.23 120.64 124.01 2wh3 n GLU 35 Ca 0.60 0.00 -0.01 0.00 0.66 0.00 0.00 57.16 58.41 2wh3 n GLU 35 Cb 0.82 -0.58 -0.16 0.00 0.27 0.00 0.00 31.44 31.80 2wh3 n GLU 35 CO 0.00 0.00 0.00 0.98 -0.41 0.00 0.00 177.13 177.70 2wh3 n TYR 36 N -0.49 0.00 -0.90 4.31 9.36 -0.41 -4.16 117.16 124.88 2wh3 n TYR 36 Ca 0.00 0.00 0.08 0.00 3.32 0.00 0.00 57.90 61.30 2wh3 n TYR 36 Cb 0.04 -0.76 0.20 0.00 -0.63 0.00 0.00 39.34 38.19 2wh3 n TYR 36 CO 0.00 0.00 0.00 1.19 0.22 0.00 0.00 176.86 178.27 2wh3 n PHE 37 N -2.52 0.57 -1.69 2.98 0.99 -0.89 -4.96 117.46 111.94 2wh3 n PHE 37 Ca -0.20 -0.86 -0.19 0.00 -0.00 0.00 0.00 57.45 56.19 2wh3 n PHE 37 Cb 0.89 -0.23 -0.06 0.00 -1.00 0.00 0.00 39.48 39.08 2wh3 n PHE 37 CO 0.00 0.00 0.00 -1.14 -0.00 0.00 0.00 176.76 175.62 2wh3 s GLN 38 N -2.60 1.89 0.00 -1.08 0.74 -1.26 -2.42 119.66 114.93 2wh3 s GLN 38 Ca 0.35 0.41 0.00 0.00 0.05 0.00 0.00 55.36 56.17 2wh3 s GLN 38 Cb 0.29 -4.81 0.00 0.00 1.10 0.00 0.00 33.01 29.58 2wh3 s GLN 38 CO 0.07 -4.05 0.00 0.41 -0.55 0.00 0.00 175.29 171.17 2wh3 n GLY 39 N 6.71 3.63 3.40 2.59 0.00 -1.26 -4.97 105.19 115.28 2wh3 n GLY 39 Ca 0.43 -0.52 -0.44 0.00 0.00 0.00 0.00 46.02 45.49 2wh3 n GLY 39 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2wh3 s LEU 40 N 0.00 5.06 0.00 0.99 1.43 -1.02 -4.88 118.68 120.26 2wh3 s LEU 40 Ca 0.00 -1.31 0.07 0.00 -1.03 0.00 0.00 54.13 51.85 2wh3 s LEU 40 Cb 0.00 -2.34 0.39 0.00 0.03 0.00 0.00 46.19 44.26 2wh3 s LEU 40 CO 0.00 -1.22 0.93 0.52 0.23 0.00 0.00 176.35 176.80 2wh3 n VAL 41 N 5.66 0.26 0.08 -1.59 0.31 -1.26 -1.54 118.33 120.25 2wh3 n VAL 41 Ca -0.07 0.07 -0.12 0.00 -0.01 0.00 0.00 64.34 64.21 2wh3 n VAL 41 Cb 0.44 -0.96 -0.13 0.00 -0.91 0.00 0.00 33.84 32.28 2wh3 n VAL 41 CO 0.00 0.00 0.00 -0.09 -1.32 0.00 0.00 176.83 175.42 2wh3 h ARG 42 N 0.00 0.16 -0.56 5.55 9.65 -1.94 -3.38 114.38 123.86 2wh3 h ARG 42 Ca 0.00 -0.27 0.10 0.00 -1.10 0.00 0.00 59.98 58.71 2wh3 h ARG 42 Cb 0.02 0.10 -0.08 0.00 -1.39 0.00 0.00 29.97 28.62 2wh3 h ARG 42 CO 0.00 1.11 0.10 0.00 2.80 0.00 0.00 179.97 183.98 2wh3 h ALA 43 N 0.74 0.63 0.00 2.80 0.00 -1.63 -2.66 119.26 119.14 2wh3 h ALA 43 Ca -0.10 0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.94 2wh3 h ALA 43 Cb 1.90 0.18 0.00 0.00 0.00 0.00 0.00 17.79 19.87 2wh3 h ALA 43 CO 0.17 -0.32 0.04 1.33 0.00 0.00 0.00 179.25 180.47 2wh3 n VAL 44 N -5.14 0.09 0.15 0.00 0.24 -1.26 0.41 118.33 112.83 2wh3 n VAL 44 Ca 0.07 0.06 0.05 0.00 -2.04 0.00 0.00 64.34 62.48 2wh3 n VAL 44 Cb 0.29 -1.06 0.05 0.00 -1.47 0.00 0.00 33.84 31.65 2wh3 n VAL 44 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2wh3 h ALA 45 N 0.72 0.74 -0.90 2.33 0.00 -1.77 -3.28 119.26 117.10 2wh3 h ALA 45 Ca 0.00 -0.36 0.05 0.00 0.00 0.00 0.00 54.91 54.60 2wh3 h ALA 45 Cb 0.08 -0.05 -0.06 0.00 0.00 0.00 0.00 17.79 17.76 2wh3 h ALA 45 CO 0.00 0.49 0.59 0.00 0.00 0.00 0.00 179.25 180.33 2wh3 h ALA 46 N 1.61 1.48 -0.14 0.00 0.00 -0.29 -2.60 119.26 119.32 2wh3 h ALA 46 Ca -0.01 -0.03 -0.25 0.00 0.00 0.00 0.00 54.91 54.62 2wh3 h ALA 46 Cb 1.30 -0.29 -0.09 0.00 0.00 0.00 0.00 17.79 18.71 2wh3 h ALA 46 CO 0.05 0.41 -0.15 1.28 0.00 0.00 0.00 179.25 180.84 2wh3 n LEU 47 N -4.47 5.58 -0.09 0.00 4.32 -1.24 -4.22 117.00 116.88 2wh3 n LEU 47 Ca 0.13 -3.33 -0.17 0.00 -0.02 0.00 0.00 56.01 52.61 2wh3 n LEU 47 Cb 0.15 -1.34 -0.07 0.00 -1.62 0.00 0.00 43.42 40.54 2wh3 n LEU 47 CO 0.34 1.64 -1.12 1.21 -1.22 0.00 0.00 177.39 178.24 2wh3 n GLU 48 N 1.96 0.41 0.00 3.23 4.07 -0.98 -4.46 120.64 124.87 2wh3 n GLU 48 Ca 0.41 0.15 0.00 0.00 -0.06 0.00 0.00 57.16 57.65 2wh3 n GLU 48 Cb 0.79 -1.24 0.00 0.00 -0.06 0.00 0.00 31.44 30.93 2wh3 n GLU 48 CO 0.00 0.00 0.00 -0.35 -0.06 0.00 0.00 177.13 176.72 2wh3 n PRO 49 N -3.51 0.03 -0.03 5.31 -0.04 -1.26 -1.35 135.00 134.15 2wh3 n PRO 49 Ca -0.35 0.00 -0.03 0.00 -0.04 0.00 0.00 63.50 63.08 2wh3 n PRO 49 Cb 0.79 -1.01 -0.02 0.00 -0.04 0.00 0.00 33.50 33.21 2wh3 n PRO 49 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 2wh3 n LEU 50 N 0.31 2.73 0.00 1.53 4.77 -1.26 -4.56 117.00 120.51 2wh3 n LEU 50 Ca 0.00 -0.03 0.03 0.00 -0.03 0.00 0.00 56.01 55.98 2wh3 n LEU 50 Cb 0.01 -0.15 0.17 0.00 -2.33 0.00 0.00 43.42 41.12 2wh3 n LEU 50 CO 0.00 0.54 0.40 0.54 -1.33 0.00 0.00 177.39 177.54 2wh3 n ARG 51 N -2.60 0.19 0.06 3.23 1.74 -0.46 0.32 116.66 119.14 2wh3 n ARG 51 Ca -0.09 0.00 0.11 0.00 -0.77 0.00 0.00 57.85 57.11 2wh3 n ARG 51 Cb 0.60 -1.48 -0.04 0.00 -1.02 0.00 0.00 32.46 30.52 2wh3 n ARG 51 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 2wh3 n ALA 52 N -0.98 2.72 0.05 7.54 0.00 -1.25 -3.84 120.51 124.74 2wh3 n ALA 52 Ca 0.04 -0.33 0.01 0.00 0.00 0.00 0.00 53.44 53.17 2wh3 n ALA 52 Cb 0.02 -1.00 0.02 0.00 0.00 0.00 0.00 19.45 18.50 2wh3 n ALA 52 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.50 178.83 2wh3 n VAL 53 N -2.46 0.43 -0.56 0.00 0.24 0.15 -4.96 118.33 111.17 2wh3 n VAL 53 Ca -0.01 -0.72 -0.01 0.00 -2.04 0.00 0.00 64.34 61.57 2wh3 n VAL 53 Cb 0.54 0.82 -0.00 0.00 -1.47 0.00 0.00 33.84 33.72 2wh3 n VAL 53 CO 0.00 0.00 0.00 0.47 -2.14 0.00 0.00 176.83 175.16 2wh3 n ASP 54 N -0.01 -3.08 0.17 -1.34 8.00 0.33 -4.73 116.55 115.89 2wh3 n ASP 54 Ca 0.02 0.01 -0.11 0.00 0.71 0.00 0.00 54.79 55.42 2wh3 n ASP 54 Cb 0.17 -2.09 -0.06 0.00 -0.02 0.00 0.00 41.12 39.12 2wh3 n ASP 54 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2wh3 h ALA 55 N 0.05 -0.50 0.00 2.24 0.00 -1.90 -3.43 119.26 115.72 2wh3 h ALA 55 Ca -0.01 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.72 2wh3 h ALA 55 Cb 0.53 0.19 0.00 0.00 0.00 0.00 0.00 17.79 18.51 2wh3 h ALA 55 CO 0.02 -0.53 0.00 -0.11 0.00 0.00 0.00 179.25 178.62 2wh3 n LEU 56 N -5.13 0.00 -3.54 0.00 0.00 -1.25 -3.18 117.00 103.90 2wh3 n LEU 56 Ca -0.09 0.00 -0.39 0.00 0.00 0.00 0.00 56.01 55.54 2wh3 n LEU 56 Cb 0.27 0.00 -0.03 0.00 0.00 0.00 0.00 43.42 43.66 2wh3 n LEU 56 CO 0.24 0.00 2.45 0.61 0.00 0.00 0.00 177.39 180.69 2wh3 n GLY 57 N 0.00 3.35 0.00 -3.96 0.00 -1.26 -3.77 105.19 99.54 2wh3 n GLY 57 Ca 0.00 -1.30 0.00 0.00 0.00 0.00 0.00 46.02 44.72 2wh3 n GLY 57 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wh3 n ARG 58 N 5.90 0.00 -3.83 1.61 1.74 -1.02 -4.53 116.66 116.53 2wh3 n ARG 58 Ca 0.52 -0.01 -0.30 0.00 -0.77 0.00 0.00 57.85 57.29 2wh3 n ARG 58 Cb 0.33 -0.06 -0.14 0.00 -1.02 0.00 0.00 32.46 31.57 2wh3 n ARG 58 CO 0.00 0.00 0.00 -0.06 -1.52 0.00 0.00 177.63 176.05 2wh3 s PHE 59 N 0.00 2.52 -0.59 -1.55 0.40 -1.25 0.13 117.98 117.64 2wh3 s PHE 59 Ca 0.00 -2.45 -0.26 0.00 -0.60 0.00 0.00 56.93 53.62 2wh3 s PHE 59 Cb 0.00 -2.23 -0.10 0.00 0.51 0.00 0.00 43.02 41.20 2wh3 s PHE 59 CO 0.00 -0.85 2.45 -0.25 0.70 0.00 0.00 175.22 177.27 2wh3 n ASP 60 N 4.12 1.95 -4.77 1.36 8.00 0.49 -4.49 116.55 123.21 2wh3 n ASP 60 Ca 0.03 -0.53 -0.38 0.00 0.71 0.00 0.00 54.79 54.62 2wh3 n ASP 60 Cb 0.39 -1.50 -0.06 0.00 -0.02 0.00 0.00 41.12 39.93 2wh3 n ASP 60 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2wh3 s ALA 61 N 11.95 3.57 -0.35 2.24 0.00 -0.81 -1.19 121.76 137.17 2wh3 s ALA 61 Ca 1.03 -0.19 -0.01 0.00 0.00 0.00 0.00 51.96 52.79 2wh3 s ALA 61 Cb -0.31 -2.54 0.08 0.00 0.00 0.00 0.00 23.12 20.35 2wh3 s ALA 61 CO 0.28 0.22 0.09 -0.47 0.00 0.00 0.00 175.76 175.88 2wh3 s TYR 62 N -0.18 3.49 -0.03 0.00 5.04 0.13 -0.72 117.35 125.09 2wh3 s TYR 62 Ca 0.25 -2.32 0.06 0.00 -2.44 0.00 0.00 57.07 52.62 2wh3 s TYR 62 Cb -0.16 -2.73 -0.02 0.00 0.35 0.00 0.00 41.96 39.40 2wh3 s TYR 62 CO 0.12 -0.90 -0.19 0.42 -1.34 0.00 0.00 175.55 173.65 2wh3 s ILE 63 N 1.14 2.65 -0.13 3.14 1.01 0.15 -1.14 121.20 128.02 2wh3 s ILE 63 Ca 0.03 -0.92 -0.01 0.00 0.00 0.00 0.00 60.65 59.75 2wh3 s ILE 63 Cb -0.21 -2.01 0.04 0.00 0.01 0.00 0.00 42.46 40.29 2wh3 s ILE 63 CO -0.04 0.56 -0.02 -0.89 0.00 0.00 0.00 174.94 174.55 2wh3 s THR 64 N -0.71 0.73 0.08 2.92 2.01 -0.32 -1.30 115.64 119.06 2wh3 s THR 64 Ca 0.11 -0.30 0.06 0.00 0.31 0.00 0.00 61.69 61.88 2wh3 s THR 64 Cb -0.10 -0.94 -0.03 0.00 0.01 0.00 0.00 72.50 71.44 2wh3 s THR 64 CO 0.00 0.16 -0.17 0.54 -0.69 0.00 0.00 174.62 174.46 2wh3 s VAL 65 N 1.81 1.36 -0.04 3.82 0.11 -1.26 0.78 120.40 126.98 2wh3 s VAL 65 Ca 0.03 -1.39 -0.21 0.00 -2.93 0.00 0.00 61.98 57.48 2wh3 s VAL 65 Cb -0.14 -1.27 0.04 0.00 -1.53 0.00 0.00 36.38 33.48 2wh3 s VAL 65 CO -0.07 -0.14 0.47 -0.13 -3.33 0.00 0.00 175.10 171.90 2wh3 s ARG 66 N -1.77 0.81 0.00 1.54 0.52 -0.62 -4.90 118.95 114.53 2wh3 s ARG 66 Ca 0.02 0.05 0.00 0.00 -0.52 0.00 0.00 55.73 55.28 2wh3 s ARG 66 Cb -0.10 0.37 0.00 0.00 0.52 0.00 0.00 34.95 35.74 2wh3 s ARG 66 CO 0.03 -0.23 0.00 0.41 0.02 0.00 0.00 175.30 175.53 2wh3 n GLY 67 N 1.26 0.12 1.09 -3.53 0.00 -1.26 -2.74 105.19 100.13 2wh3 n GLY 67 Ca -0.20 -1.29 0.00 0.00 0.00 0.00 0.00 46.02 44.54 2wh3 n GLY 67 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2wh3 n GLY 68 N 1.67 0.88 3.03 -0.02 0.00 -0.92 -3.74 105.19 106.09 2wh3 n GLY 68 Ca 0.00 -1.54 -0.18 0.00 0.00 0.00 0.00 46.02 44.30 2wh3 n GLY 68 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2wh3 s GLY 69 N 0.00 0.46 0.10 -0.02 0.00 -1.26 -5.04 107.32 101.57 2wh3 s GLY 69 Ca 0.00 -0.45 -0.19 0.00 0.00 0.00 0.00 44.72 44.07 2wh3 s GLY 69 CO 0.00 -0.41 1.09 0.28 0.00 0.00 0.00 173.10 174.06 2wh3 n LYS 70 N 2.63 -0.27 0.00 2.90 5.02 -1.26 0.14 118.16 127.32 2wh3 n LYS 70 Ca -0.15 1.07 0.00 0.00 -2.02 0.00 0.00 58.31 57.21 2wh3 n LYS 70 Cb 0.57 -1.57 0.00 0.00 -0.02 0.00 0.00 35.03 34.00 2wh3 n LYS 70 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 2wh3 n SER 71 N -4.55 1.36 0.00 4.39 2.88 -1.26 -1.08 113.62 115.37 2wh3 n SER 71 Ca 0.01 -1.09 0.00 0.00 -1.33 0.00 0.00 58.87 56.46 2wh3 n SER 71 Cb 0.16 -0.27 0.00 0.00 -0.75 0.00 0.00 64.21 63.35 2wh3 n SER 71 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2wh3 n GLY 72 N 0.60 0.00 0.13 0.46 0.00 0.37 -4.69 105.19 102.07 2wh3 n GLY 72 Ca 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.82 2wh3 n GLY 72 CO 0.00 0.00 0.00 1.46 0.00 0.00 0.00 173.32 174.78 2wh3 h GLN 73 N 0.00 0.38 -1.07 1.61 4.20 -0.18 -3.15 115.11 116.89 2wh3 h GLN 73 Ca 0.00 -0.57 0.29 0.00 0.06 0.00 0.00 58.65 58.43 2wh3 h GLN 73 Cb 0.42 0.20 -0.10 0.00 0.30 0.00 0.00 27.48 28.30 2wh3 h GLN 73 CO 0.00 1.25 0.69 0.82 -0.67 0.00 0.00 178.83 180.92 2wh3 h ILE 74 N -0.20 0.47 0.00 2.54 2.04 -1.54 0.91 117.51 121.73 2wh3 h ILE 74 Ca -0.14 -0.12 -0.11 0.00 1.00 0.00 0.00 64.86 65.49 2wh3 h ILE 74 Cb 1.65 0.09 -0.02 0.00 -0.74 0.00 0.00 36.82 37.80 2wh3 h ILE 74 CO 0.17 0.06 -0.52 0.44 0.00 0.00 0.00 178.15 178.30 2wh3 h ASP 75 N 0.35 0.00 0.54 1.72 3.32 -1.80 -2.18 116.42 118.37 2wh3 h ASP 75 Ca 0.62 0.00 -0.29 0.00 0.02 0.00 0.00 57.03 57.38 2wh3 h ASP 75 Cb 1.65 0.00 0.01 0.00 0.22 0.00 0.00 39.33 41.21 2wh3 h ASP 75 CO -0.31 0.52 -1.31 0.00 -1.72 0.00 0.00 179.24 176.42 2wh3 h ALA 76 N 1.48 0.04 -0.86 3.45 0.00 0.74 -3.19 119.26 120.91 2wh3 h ALA 76 Ca -0.01 -0.89 0.02 0.00 0.00 0.00 0.00 54.91 54.04 2wh3 h ALA 76 Cb 0.98 0.06 -0.05 0.00 0.00 0.00 0.00 17.79 18.78 2wh3 h ALA 76 CO 0.07 0.91 0.56 0.82 0.00 0.00 0.00 179.25 181.61 2wh3 h ILE 77 N 0.09 1.18 0.00 0.00 2.04 -0.61 0.29 117.51 120.50 2wh3 h ILE 77 Ca -0.17 -0.39 0.00 0.00 1.00 0.00 0.00 64.86 65.31 2wh3 h ILE 77 Cb 2.02 -0.04 0.00 0.00 -0.74 0.00 0.00 36.82 38.06 2wh3 h ILE 77 CO 0.22 0.20 0.00 1.17 0.00 0.00 0.00 178.15 179.75 2wh3 n LYS 78 N -4.52 0.22 -0.11 2.37 4.81 -0.83 -1.01 118.16 119.09 2wh3 n LYS 78 Ca 0.10 0.04 -0.21 0.00 -0.87 0.00 0.00 58.31 57.37 2wh3 n LYS 78 Cb 0.05 -1.50 -0.09 0.00 0.02 0.00 0.00 35.03 33.51 2wh3 n LYS 78 CO 0.00 0.00 0.00 -0.11 1.17 0.00 0.00 177.40 178.46 2wh3 n LEU 79 N -1.05 2.03 -0.00 3.14 -0.00 0.96 -3.86 117.00 118.21 2wh3 n LEU 79 Ca 0.05 0.15 -0.13 0.00 -0.00 0.00 0.00 56.01 56.09 2wh3 n LEU 79 Cb 0.03 -0.68 -0.09 0.00 -0.00 0.00 0.00 43.42 42.68 2wh3 n LEU 79 CO 0.05 0.59 0.70 1.23 -0.00 0.00 0.00 177.39 179.96 2wh3 h GLY 80 N -0.02 0.02 1.29 -3.96 0.00 -0.94 0.38 103.07 99.84 2wh3 h GLY 80 Ca -0.53 -0.02 0.08 0.00 0.00 0.00 0.00 47.33 46.85 2wh3 h GLY 80 CO -0.26 0.02 0.30 -2.22 0.00 0.00 0.00 176.54 174.38 2wh3 h ILE 81 N -0.32 0.91 -0.05 2.60 1.08 -1.33 1.29 117.51 121.69 2wh3 h ILE 81 Ca 0.00 -0.09 0.00 0.00 -0.39 0.00 0.00 64.86 64.39 2wh3 h ILE 81 Cb 0.35 0.64 0.00 0.00 -3.07 0.00 0.00 36.82 34.74 2wh3 h ILE 81 CO 0.00 0.05 0.00 0.00 -0.69 0.00 0.00 178.15 177.51 2wh3 n ALA 82 N -2.54 2.58 0.03 1.87 0.00 -0.96 -3.45 120.51 118.04 2wh3 n ALA 82 Ca 0.06 -0.41 0.01 0.00 0.00 0.00 0.00 53.44 53.10 2wh3 n ALA 82 Cb 0.32 -1.21 -0.01 0.00 0.00 0.00 0.00 19.45 18.55 2wh3 n ALA 82 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 2wh3 n ARG 83 N -0.03 2.44 0.06 0.00 0.63 0.17 -4.31 116.66 115.63 2wh3 n ARG 83 Ca 0.19 -0.01 -0.08 0.00 -0.92 0.00 0.00 57.85 57.02 2wh3 n ARG 83 Cb 0.29 -0.87 -0.06 0.00 0.45 0.00 0.00 32.46 32.28 2wh3 n ARG 83 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 2wh3 h ALA 84 N 0.19 -0.25 0.00 5.13 0.00 0.14 -3.03 119.26 121.44 2wh3 h ALA 84 Ca 0.00 -0.18 -0.04 0.00 0.00 0.00 0.00 54.91 54.69 2wh3 h ALA 84 Cb 0.07 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.95 2wh3 h ALA 84 CO 0.00 -0.28 -0.19 1.37 0.00 0.00 0.00 179.25 180.15 2wh3 h LEU 85 N -0.97 0.00 -0.66 0.00 8.10 -1.80 -1.78 115.31 118.20 2wh3 h LEU 85 Ca -0.03 0.00 -0.13 0.00 0.11 0.00 0.00 57.88 57.83 2wh3 h LEU 85 Cb 0.44 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 40.64 2wh3 h LEU 85 CO 0.04 0.19 -0.64 1.62 -4.11 0.00 0.00 178.44 175.54 2wh3 h VAL 86 N 0.00 1.41 0.11 0.15 3.04 -1.75 -2.78 116.25 116.43 2wh3 h VAL 86 Ca -0.00 -2.24 -0.01 0.00 -1.01 0.00 0.00 66.70 63.44 2wh3 h VAL 86 Cb 0.72 2.22 0.00 0.00 -2.01 0.00 0.00 31.29 32.23 2wh3 h VAL 86 CO 0.02 0.63 -0.05 -0.61 -1.01 0.00 0.00 177.57 176.55 2wh3 h GLN 87 N 0.00 -0.14 -2.12 4.17 4.15 -1.34 -3.32 115.11 116.51 2wh3 h GLN 87 Ca -0.01 0.01 -0.07 0.00 0.77 0.00 0.00 58.65 59.35 2wh3 h GLN 87 Cb 1.17 0.03 -0.03 0.00 0.21 0.00 0.00 27.48 28.87 2wh3 h GLN 87 CO 0.08 -0.09 -0.09 0.66 -1.93 0.00 0.00 178.83 177.46 2wh3 n TYR 88 N -2.93 0.00 0.00 3.99 4.02 -0.70 -4.71 117.16 116.82 2wh3 n TYR 88 Ca -0.02 -0.96 0.00 0.00 -0.01 0.00 0.00 57.90 56.91 2wh3 n TYR 88 Cb 0.06 -0.88 0.00 0.00 -0.02 0.00 0.00 39.34 38.49 2wh3 n TYR 88 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 176.86 175.94 2wh3 n ASN 89 N 2.12 0.00 -0.07 7.72 3.02 -1.05 -4.90 115.26 122.10 2wh3 n ASN 89 Ca 0.17 0.00 -0.08 0.00 -0.03 0.00 0.00 54.58 54.64 2wh3 n ASN 89 Cb 0.54 0.00 -0.04 0.00 -0.61 0.00 0.00 39.78 39.67 2wh3 n ASN 89 CO 0.00 0.00 0.00 1.55 -2.62 0.00 0.00 177.26 176.19 2wh3 h PRO 90 N 0.00 0.00 -1.94 3.52 0.13 -1.84 -3.39 132.00 128.48 2wh3 h PRO 90 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.13 2wh3 h PRO 90 Cb 0.00 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.13 2wh3 h PRO 90 CO 0.00 0.26 0.00 -0.25 -0.23 0.00 0.00 178.00 177.78 2wh3 n ASP 91 N -4.62 1.05 -3.30 1.44 8.00 -1.26 -4.10 116.55 113.76 2wh3 n ASP 91 Ca -0.10 -1.08 -0.26 0.00 0.71 0.00 0.00 54.79 54.06 2wh3 n ASP 91 Cb 0.30 -0.21 -0.07 0.00 -0.02 0.00 0.00 41.12 41.11 2wh3 n ASP 91 CO 0.00 0.00 0.00 -1.22 -0.39 0.00 0.00 177.20 175.59 2wh3 n TYR 92 N 1.61 2.20 0.14 1.24 4.02 -1.26 -4.81 117.16 120.30 2wh3 n TYR 92 Ca 0.00 -3.93 0.00 0.00 -0.01 0.00 0.00 57.90 53.96 2wh3 n TYR 92 Cb 0.11 -0.48 0.00 0.00 -0.02 0.00 0.00 39.34 38.95 2wh3 n TYR 92 CO 0.00 0.00 0.00 -2.13 -1.01 0.00 0.00 176.86 173.72 2wh3 n ARG 93 N 0.94 0.00 0.00 -0.72 3.00 -1.26 -4.72 116.66 113.90 2wh3 n ARG 93 Ca 0.27 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 58.12 2wh3 n ARG 93 Cb 0.46 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.92 2wh3 n ARG 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 2wh3 n ALA 94 N -3.06 1.53 -1.95 5.13 0.00 -1.26 -0.69 120.51 120.21 2wh3 n ALA 94 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 2wh3 n ALA 94 Cb 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.45 2wh3 n ALA 94 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 2wh3 n LYS 95 N 0.41 0.00 0.00 0.00 -0.00 -1.26 -4.83 118.16 112.49 2wh3 n LYS 95 Ca 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 58.31 58.29 2wh3 n LYS 95 Cb 0.09 -0.02 0.00 0.00 -0.00 0.00 0.00 35.03 35.10 2wh3 n LYS 95 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.40 177.29 2wh3 n LEU 96 N 0.00 0.00 -0.08 -5.58 7.94 -0.23 -4.65 117.00 114.39 2wh3 n LEU 96 Ca 0.00 -0.25 -0.11 0.00 -1.11 0.00 0.00 56.01 54.53 2wh3 n LEU 96 Cb 0.44 0.00 -0.06 0.00 0.53 0.00 0.00 43.42 44.33 2wh3 n LEU 96 CO 0.00 0.00 -0.34 0.50 -1.11 0.00 0.00 177.39 176.44 2wh3 h LYS 97 N 0.00 0.00 -0.02 1.96 3.64 -1.24 0.11 116.57 121.02 2wh3 h LYS 97 Ca 0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 2wh3 h LYS 97 Cb 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.82 2wh3 h LYS 97 CO 0.00 0.43 0.00 -2.30 -2.27 0.00 0.00 179.45 175.31 2wh3 n PRO 98 N -4.56 0.26 0.00 1.90 -0.02 -1.26 0.23 135.00 131.54 2wh3 n PRO 98 Ca -0.16 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.32 2wh3 n PRO 98 Cb 0.41 -1.01 0.00 0.00 -0.02 0.00 0.00 33.50 32.88 2wh3 n PRO 98 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 2wh3 n LEU 99 N -0.42 0.00 -2.52 2.45 7.99 -1.25 -5.05 117.00 118.19 2wh3 n LEU 99 Ca 0.00 0.00 -0.13 0.00 -0.01 0.00 0.00 56.01 55.87 2wh3 n LEU 99 Cb 0.01 0.00 -0.00 0.00 -0.11 0.00 0.00 43.42 43.31 2wh3 n LEU 99 CO 0.00 0.00 -0.14 0.61 -1.51 0.00 0.00 177.39 176.35 2wh3 n GLY 100 N 1.79 -0.50 0.00 -0.72 0.00 0.61 -4.78 105.19 101.59 2wh3 n GLY 100 Ca 0.00 0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.03 2wh3 n GLY 100 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 2wh3 n PHE 101 N -3.39 0.00 0.35 1.61 3.01 -0.95 -0.57 117.46 117.52 2wh3 n PHE 101 Ca -0.13 0.00 0.12 0.00 1.01 0.00 0.00 57.45 58.45 2wh3 n PHE 101 Cb 0.60 -0.36 0.16 0.00 -0.01 0.00 0.00 39.48 39.87 2wh3 n PHE 101 CO 0.00 0.00 0.00 1.25 1.01 0.00 0.00 176.76 179.02 2wh3 h LEU 102 N 0.00 0.00-10.27 4.37 6.46 -1.87 -3.40 115.31 110.60 2wh3 h LEU 102 Ca 0.00 -0.06 -0.49 0.00 -0.12 0.00 0.00 57.88 57.21 2wh3 h LEU 102 Cb 0.01 0.00 0.18 0.00 -0.73 0.00 0.00 40.66 40.12 2wh3 h LEU 102 CO 0.00 0.03 0.20 -0.89 -0.62 0.00 0.00 178.44 177.16 2wh3 s THR 103 N -3.22 2.40 -0.17 1.05 2.01 0.26 -5.02 115.64 112.94 2wh3 s THR 103 Ca 0.05 0.13 -0.13 0.00 0.31 0.00 0.00 61.69 62.05 2wh3 s THR 103 Cb 0.10 -2.34 -0.07 0.00 0.01 0.00 0.00 72.50 70.19 2wh3 s THR 103 CO 0.71 -0.17 -0.14 -1.14 -0.69 0.00 0.00 174.62 173.19 2wh3 n ARG 104 N -4.19 0.50 -0.45 4.92 0.00 -1.26 -4.99 116.66 111.18 2wh3 n ARG 104 Ca 0.08 0.47 0.00 0.00 -0.00 0.00 0.00 57.85 58.40 2wh3 n ARG 104 Cb 0.53 -1.65 0.00 0.00 0.00 0.00 0.00 32.46 31.34 2wh3 n ARG 104 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.63 174.16 2wh3 n ASP 105 N -4.53 -0.60 0.01 6.15 4.64 -1.26 -4.79 116.55 116.16 2wh3 n ASP 105 Ca -0.16 0.00 0.21 0.00 -1.38 0.00 0.00 54.79 53.45 2wh3 n ASP 105 Cb 0.43 -0.30 0.71 0.00 -1.04 0.00 0.00 41.12 40.91 2wh3 n ASP 105 CO 0.00 0.00 0.00 0.00 -0.82 0.00 0.00 177.20 176.38 2wh3 h ALA 106 N 0.00 2.45 0.00 -1.67 0.00 -1.99 -3.43 119.26 114.62 2wh3 h ALA 106 Ca 0.00 -0.02 -0.61 0.00 0.00 0.00 0.00 54.91 54.28 2wh3 h ALA 106 Cb 0.02 0.04 -0.06 0.00 0.00 0.00 0.00 17.79 17.79 2wh3 h ALA 106 CO 0.00 -0.66 1.49 0.54 0.00 0.00 0.00 179.25 180.62 2wh3 n ARG 107 N -4.28 0.00 -4.08 0.00 1.74 -1.26 -4.93 116.66 103.86 2wh3 n ARG 107 Ca 0.10 0.00 -0.14 0.00 -0.77 0.00 0.00 57.85 57.04 2wh3 n ARG 107 Cb 0.61 -1.45 -0.13 0.00 -1.02 0.00 0.00 32.46 30.47 2wh3 n ARG 107 CO 0.00 0.00 0.00 0.14 -1.52 0.00 0.00 177.63 176.25 2wh3 s VAL 108 N 7.25 0.36 -0.27 1.55 -7.23 -1.26 -4.69 120.40 116.11 2wh3 s VAL 108 Ca 1.24 -0.45 -0.37 0.00 -1.81 0.00 0.00 61.98 60.59 2wh3 s VAL 108 Cb -1.33 -0.35 -0.13 0.00 0.56 0.00 0.00 36.38 35.12 2wh3 s VAL 108 CO 0.55 -0.07 1.95 0.52 -0.31 0.00 0.00 175.10 177.75 2wh3 n VAL 109 N 2.51 0.32 -3.05 1.32 0.31 -1.26 -4.88 118.33 113.59 2wh3 n VAL 109 Ca -0.16 -0.14 -0.32 0.00 -0.01 0.00 0.00 64.34 63.70 2wh3 n VAL 109 Cb 0.57 -1.52 -0.06 0.00 -0.91 0.00 0.00 33.84 31.93 2wh3 n VAL 109 CO 0.00 0.00 0.00 -1.83 -1.32 0.00 0.00 176.83 173.68 2wh3 s GLU 110 N 4.74 4.04 0.38 5.55 -1.05 -1.26 -5.02 118.70 126.08 2wh3 s GLU 110 Ca 1.02 0.76 -0.23 0.00 -0.15 0.00 0.00 54.97 56.37 2wh3 s GLU 110 Cb -0.92 -2.37 -0.15 0.00 -0.44 0.00 0.00 34.13 30.26 2wh3 s GLU 110 CO 0.56 0.10 0.33 -2.13 0.95 0.00 0.00 175.26 175.08 2wh3 n ARG 111 N -0.48 0.24 -3.21 -4.83 0.63 -1.26 -4.91 116.66 102.84 2wh3 n ARG 111 Ca 0.04 0.09 -0.44 0.00 -0.92 0.00 0.00 57.85 56.62 2wh3 n ARG 111 Cb 0.53 -1.21 -0.06 0.00 0.45 0.00 0.00 32.46 32.17 2wh3 n ARG 111 CO 0.00 0.00 0.00 0.21 -2.51 0.00 0.00 177.63 175.33 2wh3 s LYS 112 N -1.23 3.08 0.70 -0.14 2.20 -1.26 -4.68 119.74 118.42 2wh3 s LYS 112 Ca 0.61 -1.03 -0.13 0.00 -0.36 0.00 0.00 55.97 55.06 2wh3 s LYS 112 Cb -0.66 -4.12 0.02 0.00 -1.51 0.00 0.00 37.83 31.56 2wh3 s LYS 112 CO 0.60 -1.20 1.11 0.15 -0.36 0.00 0.00 175.35 175.65 2wh3 s LYS 113 N 2.40 2.57 0.34 4.03 3.01 -1.26 -4.84 119.74 126.00 2wh3 s LYS 113 Ca 0.12 1.32 -0.26 0.00 -1.01 0.00 0.00 55.97 56.14 2wh3 s LYS 113 Cb -0.21 -1.93 -0.09 0.00 -1.01 0.00 0.00 37.83 34.59 2wh3 s LYS 113 CO 0.10 -1.42 1.05 1.52 0.51 0.00 0.00 175.35 177.12 2wh3 s TYR 114 N -2.54 3.45 0.00 3.18 -0.00 -1.26 -3.43 117.35 116.75 2wh3 s TYR 114 Ca 0.65 1.69 0.00 0.00 -0.00 0.00 0.00 57.07 59.41 2wh3 s TYR 114 Cb -0.19 -3.15 0.00 0.00 -0.00 0.00 0.00 41.96 38.61 2wh3 s TYR 114 CO 0.47 -0.46 0.00 0.41 -0.00 0.00 0.00 175.55 175.96 2wh3 n GLY 115 N 0.71 0.46 2.92 5.49 0.00 -1.26 -5.02 105.19 108.49 2wh3 n GLY 115 Ca 0.02 -0.91 -0.09 0.00 0.00 0.00 0.00 46.02 45.04 2wh3 n GLY 115 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wh3 s LYS 116 N -2.99 0.44 0.19 1.61 -0.14 -1.22 -4.54 119.74 113.09 2wh3 s LYS 116 Ca 0.00 0.08 -0.04 0.00 -1.36 0.00 0.00 55.97 54.65 2wh3 s LYS 116 Cb 0.00 -0.30 0.35 0.00 -1.68 0.00 0.00 37.83 36.19 2wh3 s LYS 116 CO 0.00 -1.05 1.01 0.72 -0.76 0.00 0.00 175.35 175.27 2wh3 n HIS 117 N 5.28 0.28 -2.54 3.18 8.25 -1.23 -2.70 115.22 125.74 2wh3 n HIS 117 Ca 0.02 0.79 -0.21 0.00 -0.26 0.00 0.00 57.72 58.06 2wh3 n HIS 117 Cb 0.49 -0.90 0.01 0.00 1.12 0.00 0.00 29.99 30.71 2wh3 n HIS 117 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 2wh3 n LYS 118 N -5.01 2.63 0.00 -0.41 5.02 -1.25 -4.99 118.16 114.15 2wh3 n LYS 118 Ca 0.12 -4.06 0.00 0.00 -2.02 0.00 0.00 58.31 52.34 2wh3 n LYS 118 Cb 0.37 -1.90 0.00 0.00 -0.02 0.00 0.00 35.03 33.48 2wh3 n LYS 118 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2wh3 n ALA 119 N -0.34 0.00 0.00 7.82 0.00 -1.10 -3.90 120.51 122.99 2wh3 n ALA 119 Ca 0.29 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.73 2wh3 n ALA 119 Cb 0.72 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.17 2wh3 n ALA 119 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2wh3 n ARG 120 N 0.00 1.24 -1.42 0.00 1.74 -1.26 -4.11 116.66 112.84 2wh3 n ARG 120 Ca 0.00 0.00 -0.35 0.00 -0.77 0.00 0.00 57.85 56.73 2wh3 n ARG 120 Cb 0.00 -0.80 0.10 0.00 -1.02 0.00 0.00 32.46 30.74 2wh3 n ARG 120 CO 0.00 0.00 0.00 -2.13 -1.52 0.00 0.00 177.63 173.98 2wh3 n ARG 121 N -1.72 0.65 -4.49 5.56 0.63 -1.25 -4.99 116.66 111.04 2wh3 n ARG 121 Ca 0.00 0.29 -0.26 0.00 -0.92 0.00 0.00 57.85 56.96 2wh3 n ARG 121 Cb 0.30 -2.47 -0.10 0.00 0.45 0.00 0.00 32.46 30.63 2wh3 n ARG 121 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 2wh3 s ALA 122 N -1.75 3.11 0.87 5.13 0.00 -1.26 -3.48 121.76 124.38 2wh3 s ALA 122 Ca 0.78 -2.12 -0.12 0.00 0.00 0.00 0.00 51.96 50.50 2wh3 s ALA 122 Cb -0.34 -0.08 0.11 0.00 0.00 0.00 0.00 23.12 22.81 2wh3 s ALA 122 CO 0.46 0.01 1.10 -1.25 0.00 0.00 0.00 175.76 176.07 2wh3 s PRO 123 N -3.68 1.51 -0.16 0.00 0.04 -1.26 -4.75 135.00 126.70 2wh3 s PRO 123 Ca 0.34 0.67 -0.29 0.00 0.04 0.00 0.00 61.00 61.76 2wh3 s PRO 123 Cb 0.04 -1.85 -0.03 0.00 0.04 0.00 0.00 34.50 32.70 2wh3 s PRO 123 CO 0.18 -2.03 1.50 -0.65 0.04 0.00 0.00 177.00 176.04 2wh3 s GLN 124 N -5.06 4.06 -0.04 4.56 -1.52 -1.26 -4.98 119.66 115.41 2wh3 s GLN 124 Ca 0.63 1.79 -0.30 0.00 -1.95 0.00 0.00 55.36 55.53 2wh3 s GLN 124 Cb -0.16 -3.93 -0.03 0.00 -0.22 0.00 0.00 33.01 28.67 2wh3 s GLN 124 CO 0.56 -0.96 1.08 -0.47 -0.25 0.00 0.00 175.29 175.25 2wh3 s TYR 125 N 4.26 3.45 -0.07 0.91 6.04 -1.26 -4.97 117.35 125.71 2wh3 s TYR 125 Ca 0.66 1.47 -0.08 0.00 0.04 0.00 0.00 57.07 59.15 2wh3 s TYR 125 Cb -0.26 -3.27 -0.03 0.00 -1.04 0.00 0.00 41.96 37.36 2wh3 s TYR 125 CO 0.24 -0.64 -0.16 0.43 -1.54 0.00 0.00 175.55 173.88 2wh3 n SER 126 N 4.64 1.11 0.00 4.32 7.64 -1.26 -4.98 113.62 125.09 2wh3 n SER 126 Ca 0.09 0.18 0.00 0.00 1.01 0.00 0.00 58.87 60.15 2wh3 n SER 126 Cb 0.48 -0.53 0.00 0.00 -1.01 0.00 0.00 64.21 63.15 2wh3 n SER 126 CO 0.00 0.00 0.00 1.17 -3.01 0.00 0.00 175.04 173.20 2wh3 n LYS 127 N -3.60 0.00 0.00 1.43 4.81 -1.26 -5.36 118.16 114.18 2wh3 n LYS 127 Ca -0.07 0.00 0.03 0.00 -0.87 0.00 0.00 58.31 57.41 2wh3 n LYS 127 Cb 0.24 -0.01 0.19 0.00 0.02 0.00 0.00 35.03 35.48 2wh3 n LYS 127 CO 0.00 0.00 0.00 2.89 1.17 0.00 0.00 177.40 181.46