#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wt8 h ILE 5 N 0.00 0.55 -0.61 4.25 5.03 -1.95 -2.56 117.51 122.22 2wt8 h ILE 5 Ca 0.00 0.00 -0.35 0.00 -0.12 0.00 0.00 64.86 64.39 2wt8 h ILE 5 Cb 0.00 0.55 -0.20 0.00 -3.03 0.00 0.00 36.82 34.14 2wt8 h ILE 5 CO 0.00 0.00 0.12 0.18 -0.68 0.00 0.00 178.15 177.77 2wt8 n LEU 6 N -5.33 5.20 -4.55 1.44 4.77 -1.26 -4.14 117.00 113.13 2wt8 n LEU 6 Ca 0.03 -3.89 -0.51 0.00 -0.03 0.00 0.00 56.01 51.60 2wt8 n LEU 6 Cb 0.24 -0.70 -0.05 0.00 -2.33 0.00 0.00 43.42 40.58 2wt8 n LEU 6 CO 0.13 1.32 0.64 1.17 -1.33 0.00 0.00 177.39 179.33 2wt8 n LYS 7 N -1.08 0.80 -0.54 3.23 4.81 -0.97 -1.83 118.16 122.58 2wt8 n LYS 7 Ca 0.44 0.29 0.00 0.00 -0.87 0.00 0.00 58.31 58.16 2wt8 n LYS 7 Cb 1.14 -1.76 0.00 0.00 0.02 0.00 0.00 35.03 34.44 2wt8 n LYS 7 CO 0.00 0.00 0.00 -0.25 1.17 0.00 0.00 177.40 178.32 2wt8 n ASP 8 N 1.99 0.00 -4.71 3.14 8.00 -1.26 -5.00 116.55 118.70 2wt8 n ASP 8 Ca 0.17 0.00 -0.42 0.00 0.71 0.00 0.00 54.79 55.25 2wt8 n ASP 8 Cb 0.20 0.00 -0.03 0.00 -0.02 0.00 0.00 41.12 41.27 2wt8 n ASP 8 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 2wt8 s VAL 9 N -3.45 4.64 -0.29 2.53 1.01 -0.76 -4.95 120.40 119.12 2wt8 s VAL 9 Ca 0.00 1.95 0.03 0.00 0.00 0.00 0.00 61.98 63.96 2wt8 s VAL 9 Cb 0.00 -4.25 0.07 0.00 0.00 0.00 0.00 36.38 32.21 2wt8 s VAL 9 CO 0.00 0.18 -0.06 -0.69 0.00 0.00 0.00 175.10 174.54 2wt8 s VAL 10 N 0.81 2.22 -0.00 2.92 1.01 -1.26 -1.26 120.40 124.84 2wt8 s VAL 10 Ca 0.52 -1.87 -0.01 0.00 0.00 0.00 0.00 61.98 60.62 2wt8 s VAL 10 Cb -0.23 -2.42 -0.04 0.00 0.00 0.00 0.00 36.38 33.69 2wt8 s VAL 10 CO 0.29 -0.22 0.10 0.00 0.00 0.00 0.00 175.10 175.27 2wt8 s ALA 11 N 1.04 3.66 -0.10 5.51 0.00 0.43 -0.38 121.76 131.91 2wt8 s ALA 11 Ca -0.02 -0.86 0.04 0.00 0.00 0.00 0.00 51.96 51.12 2wt8 s ALA 11 Cb -0.20 -1.63 -0.00 0.00 0.00 0.00 0.00 23.12 21.29 2wt8 s ALA 11 CO -0.06 0.71 -0.23 -0.47 0.00 0.00 0.00 175.76 175.70 2wt8 s TYR 12 N -1.23 2.58 -0.17 0.00 5.04 0.08 -0.53 117.35 123.11 2wt8 s TYR 12 Ca 0.24 -1.03 0.00 0.00 -2.44 0.00 0.00 57.07 53.84 2wt8 s TYR 12 Cb -0.12 -1.72 0.01 0.00 0.35 0.00 0.00 41.96 40.48 2wt8 s TYR 12 CO 0.15 -0.41 -0.16 0.08 -1.34 0.00 0.00 175.55 173.87 2wt8 s VAL 13 N 0.35 2.47 -0.40 3.14 1.01 -1.26 -1.30 120.40 124.41 2wt8 s VAL 13 Ca -0.18 -0.82 0.01 0.00 0.00 0.00 0.00 61.98 60.99 2wt8 s VAL 13 Cb -0.18 -2.05 0.13 0.00 0.00 0.00 0.00 36.38 34.28 2wt8 s VAL 13 CO 0.09 0.52 0.20 -1.61 0.00 0.00 0.00 175.10 174.30 2wt8 s GLU 14 N 1.08 1.02 -0.27 2.72 2.02 -0.19 -4.91 118.70 120.16 2wt8 s GLU 14 Ca -0.00 -1.68 0.02 0.00 0.02 0.00 0.00 54.97 53.33 2wt8 s GLU 14 Cb -0.14 -2.06 0.07 0.00 0.10 0.00 0.00 34.13 32.10 2wt8 s GLU 14 CO -0.05 -1.14 -0.02 0.08 0.02 0.00 0.00 175.26 174.15 2wt8 s VAL 15 N 0.76 1.75 0.24 2.63 1.01 -1.26 -1.05 120.40 124.49 2wt8 s VAL 15 Ca 0.16 -1.58 0.11 0.00 0.00 0.00 0.00 61.98 60.67 2wt8 s VAL 15 Cb -0.23 -2.08 -0.05 0.00 0.00 0.00 0.00 36.38 34.02 2wt8 s VAL 15 CO -0.05 -0.27 -0.20 0.26 0.00 0.00 0.00 175.10 174.85 2wt8 s TRP 16 N 1.25 2.17 0.60 5.22 0.52 -0.07 0.14 118.94 128.76 2wt8 s TRP 16 Ca -0.01 -0.38 -0.18 0.00 0.02 0.00 0.00 56.10 55.55 2wt8 s TRP 16 Cb -0.19 -0.98 -0.03 0.00 -1.15 0.00 0.00 33.47 31.12 2wt8 s TRP 16 CO -0.09 0.59 1.16 0.45 0.02 0.00 0.00 176.95 179.09 2wt8 s SER 17 N -3.26 5.26 0.62 2.95 0.15 0.06 -4.55 113.70 114.94 2wt8 s SER 17 Ca 0.26 2.25 0.34 0.00 0.70 0.00 0.00 55.95 59.50 2wt8 s SER 17 Cb -0.05 -2.58 1.96 0.00 -1.71 0.00 0.00 66.02 63.64 2wt8 s SER 17 CO 0.12 -1.54 2.22 0.77 1.20 0.00 0.00 173.24 176.01 2wt8 h SER 18 N 0.74 0.00 0.44 5.45 4.64 -1.91 -0.19 113.55 122.72 2wt8 h SER 18 Ca -0.49 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.83 2wt8 h SER 18 Cb 1.28 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.37 2wt8 h SER 18 CO 0.55 0.00 0.00 -0.46 -0.87 0.00 0.00 176.83 176.05 2wt8 n ASN 19 N -3.49 0.00 -0.60 4.97 0.23 -1.26 -4.88 115.26 110.23 2wt8 n ASN 19 Ca -0.02 0.05 -0.08 0.00 -0.53 0.00 0.00 54.58 54.00 2wt8 n ASN 19 Cb 0.18 -0.31 -0.03 0.00 -2.08 0.00 0.00 39.78 37.53 2wt8 n ASN 19 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 2wt8 n GLY 20 N 0.54 0.86 0.00 4.83 0.00 -0.08 -4.81 105.19 106.54 2wt8 n GLY 20 Ca 0.09 -0.16 0.02 0.00 0.00 0.00 0.00 46.02 45.98 2wt8 n GLY 20 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2wt8 n THR 21 N -2.43 0.00 -4.17 2.61 -2.24 -1.26 -4.98 114.28 101.81 2wt8 n THR 21 Ca -0.08 -0.16 -0.34 0.00 -2.27 0.00 0.00 64.05 61.20 2wt8 n THR 21 Cb 0.43 0.52 -0.15 0.00 -2.10 0.00 0.00 70.33 69.03 2wt8 n THR 21 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 2wt8 s GLU 22 N -2.14 3.26 -0.31 -0.78 2.02 -1.26 -5.04 118.70 114.45 2wt8 s GLU 22 Ca -0.01 -0.70 -0.15 0.00 0.02 0.00 0.00 54.97 54.13 2wt8 s GLU 22 Cb 0.03 -2.79 -0.02 0.00 0.10 0.00 0.00 34.13 31.45 2wt8 s GLU 22 CO 0.19 -0.11 0.36 1.21 0.02 0.00 0.00 175.26 176.93 2wt8 s ASN 23 N 1.18 6.20 -0.17 -0.19 3.84 -1.26 -0.76 114.94 123.78 2wt8 s ASN 23 Ca 0.02 -0.02 0.16 0.00 0.21 0.00 0.00 52.86 53.22 2wt8 s ASN 23 Cb -0.14 -2.20 0.65 0.00 -0.55 0.00 0.00 41.25 39.00 2wt8 s ASN 23 CO -0.04 -0.27 1.56 -1.22 -2.79 0.00 0.00 177.10 174.34 2wt8 n TYR 24 N 5.36 1.39 -0.05 0.43 4.02 0.12 -4.67 117.16 123.76 2wt8 n TYR 24 Ca -0.09 -0.74 -0.03 0.00 -0.01 0.00 0.00 57.90 57.03 2wt8 n TYR 24 Cb 0.50 -0.34 0.20 0.00 -0.02 0.00 0.00 39.34 39.69 2wt8 n TYR 24 CO 0.00 0.00 0.00 0.77 -1.01 0.00 0.00 176.86 176.62 2wt8 h SER 25 N 3.03 0.62 -0.95 7.72 0.02 -1.84 -3.13 113.55 119.02 2wt8 h SER 25 Ca 0.00 -0.16 0.02 0.00 -0.84 0.00 0.00 61.79 60.82 2wt8 h SER 25 Cb 1.55 -0.16 -0.05 0.00 0.14 0.00 0.00 62.40 63.88 2wt8 h SER 25 CO 0.29 0.74 0.63 0.50 -1.14 0.00 0.00 176.83 177.85 2wt8 h LYS 26 N 0.59 1.21 -0.21 3.45 3.64 -1.90 -0.54 116.57 122.80 2wt8 h LYS 26 Ca 0.11 -0.07 -0.09 0.00 -1.27 0.00 0.00 60.65 59.33 2wt8 h LYS 26 Cb 0.48 -0.27 -0.01 0.00 -0.41 0.00 0.00 32.23 32.02 2wt8 h LYS 26 CO 0.03 0.80 -0.26 1.79 -2.27 0.00 0.00 179.45 179.54 2wt8 h THR 27 N 1.24 1.26 0.04 1.00 1.35 -1.92 -1.78 112.91 114.10 2wt8 h THR 27 Ca 0.37 -1.23 -0.25 0.00 -0.55 0.00 0.00 66.41 64.75 2wt8 h THR 27 Cb -0.06 1.39 -0.02 0.00 -1.73 0.00 0.00 68.15 67.72 2wt8 h THR 27 CO -0.10 0.38 -1.22 -0.26 -0.25 0.00 0.00 175.52 174.08 2wt8 h PHE 28 N 0.34 0.15 0.02 4.73 0.04 -1.35 -3.08 116.94 117.80 2wt8 h PHE 28 Ca 0.05 -0.11 0.03 0.00 2.80 0.00 0.00 57.97 60.74 2wt8 h PHE 28 Cb 0.64 -0.01 -0.04 0.00 2.20 0.00 0.00 35.95 38.75 2wt8 h PHE 28 CO 0.02 1.11 -0.20 1.15 -0.60 0.00 0.00 178.31 179.78 2wt8 h THR 29 N 0.02 0.52 -0.77 -1.55 2.02 -1.01 -1.54 112.91 110.59 2wt8 h THR 29 Ca -0.10 0.00 0.10 0.00 0.77 0.00 0.00 66.41 67.18 2wt8 h THR 29 Cb 1.88 0.52 -0.08 0.00 -1.74 0.00 0.00 68.15 68.73 2wt8 h THR 29 CO 0.14 0.00 0.41 0.74 0.37 0.00 0.00 175.52 177.18 2wt8 h THR 30 N -0.33 0.84 -0.58 3.16 2.02 -1.36 -0.57 112.91 116.09 2wt8 h THR 30 Ca 0.05 -0.23 -0.03 0.00 0.77 0.00 0.00 66.41 66.98 2wt8 h THR 30 Cb 0.40 0.12 -0.03 0.00 -1.74 0.00 0.00 68.15 66.90 2wt8 h THR 30 CO -0.18 0.12 0.25 1.56 0.37 0.00 0.00 175.52 177.65 2wt8 h GLN 31 N 0.67 0.85 -0.38 6.66 4.20 -1.41 -1.55 115.11 124.15 2wt8 h GLN 31 Ca 0.39 -0.14 -0.01 0.00 0.06 0.00 0.00 58.65 58.94 2wt8 h GLN 31 Cb 0.42 -0.15 -0.02 0.00 0.30 0.00 0.00 27.48 28.04 2wt8 h GLN 31 CO -0.28 0.72 0.19 -0.07 -0.67 0.00 0.00 178.83 178.72 2wt8 h LEU 32 N 0.79 0.49 -1.23 1.46 3.38 -0.45 -2.85 115.31 116.91 2wt8 h LEU 32 Ca 0.20 -0.11 -0.06 0.00 0.09 0.00 0.00 57.88 57.99 2wt8 h LEU 32 Cb 0.16 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.77 2wt8 h LEU 32 CO -0.02 0.47 -0.10 0.58 0.09 0.00 0.00 178.44 179.46 2wt8 h VAL 33 N 0.48 1.21 0.00 1.22 2.07 -0.99 -2.32 116.25 117.92 2wt8 h VAL 33 Ca 0.13 -0.89 0.00 0.00 0.82 0.00 0.00 66.70 66.76 2wt8 h VAL 33 Cb 0.10 1.13 0.00 0.00 -1.52 0.00 0.00 31.29 31.00 2wt8 h VAL 33 CO -0.02 0.29 0.00 0.47 0.02 0.00 0.00 177.57 178.33 2wt8 n ASP 34 N -4.24 1.38 0.00 0.57 8.00 -0.60 -4.32 116.55 117.34 2wt8 n ASP 34 Ca 0.00 -1.08 0.00 0.00 0.71 0.00 0.00 54.79 54.42 2wt8 n ASP 34 Cb 0.29 -0.27 0.00 0.00 -0.02 0.00 0.00 41.12 41.12 2wt8 n ASP 34 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2wt8 n GLY 36 N 1.38 -0.38 3.83 0.44 0.00 -1.10 -5.02 105.19 104.34 2wt8 n GLY 36 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 2wt8 n GLY 36 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wt8 s ALA 37 N -0.04 2.78 -0.10 4.61 0.00 -0.89 -4.26 121.76 123.86 2wt8 s ALA 37 Ca 0.00 0.08 -0.06 0.00 0.00 0.00 0.00 51.96 51.98 2wt8 s ALA 37 Cb 0.00 -3.16 -0.04 0.00 0.00 0.00 0.00 23.12 19.92 2wt8 s ALA 37 CO 0.00 -1.06 0.14 0.15 0.00 0.00 0.00 175.76 174.99 2wt8 s LYS 38 N -4.97 3.42 -0.16 0.00 1.02 -0.39 -4.24 119.74 114.41 2wt8 s LYS 38 Ca 0.58 -0.17 -0.00 0.00 0.02 0.00 0.00 55.97 56.40 2wt8 s LYS 38 Cb -0.13 -3.16 0.00 0.00 -0.52 0.00 0.00 37.83 34.02 2wt8 s LYS 38 CO 0.53 0.76 -0.15 0.08 -0.92 0.00 0.00 175.35 175.65 2wt8 s VAL 39 N -1.07 2.64 0.05 3.17 1.01 -1.26 -0.43 120.40 124.51 2wt8 s VAL 39 Ca 0.17 -0.77 -0.15 0.00 0.00 0.00 0.00 61.98 61.23 2wt8 s VAL 39 Cb -0.12 -2.12 -0.06 0.00 0.00 0.00 0.00 36.38 34.08 2wt8 s VAL 39 CO 0.06 0.51 0.46 -0.55 0.00 0.00 0.00 175.10 175.58 2wt8 s SER 40 N 0.95 6.83 0.43 3.32 0.15 0.31 -4.93 113.70 120.76 2wt8 s SER 40 Ca -0.03 1.01 0.23 0.00 0.70 0.00 0.00 55.95 57.86 2wt8 s SER 40 Cb -0.15 -2.26 0.93 0.00 -1.71 0.00 0.00 66.02 62.83 2wt8 s SER 40 CO -0.02 0.26 1.84 0.11 1.20 0.00 0.00 173.24 176.62 2wt8 h LYS 41 N 4.32 0.00 -5.62 5.44 1.79 -2.00 -3.42 116.57 117.09 2wt8 h LYS 41 Ca -0.50 0.00 -0.46 0.00 -2.18 0.00 0.00 60.65 57.51 2wt8 h LYS 41 Cb 1.21 0.00 -0.16 0.00 -1.58 0.00 0.00 32.23 31.70 2wt8 h LYS 41 CO 0.63 0.26 -0.75 0.95 -1.08 0.00 0.00 179.45 179.46 2wt8 s THR 42 N -3.75 1.65 -1.28 -0.16 -4.23 -1.26 -5.02 115.64 101.60 2wt8 s THR 42 Ca -0.00 -2.02 -0.16 0.00 -1.18 0.00 0.00 61.69 58.33 2wt8 s THR 42 Cb 0.11 -1.88 0.11 0.00 1.34 0.00 0.00 72.50 72.19 2wt8 s THR 42 CO 0.65 -0.49 1.67 0.33 -0.54 0.00 0.00 174.62 176.24 2wt8 n PHE 43 N 0.00 4.63 -2.55 3.99 -0.00 -1.26 -4.90 117.46 117.36 2wt8 n PHE 43 Ca -0.11 -3.04 -0.02 0.00 -0.00 0.00 0.00 57.45 54.28 2wt8 n PHE 43 Cb 0.59 -2.43 0.01 0.00 -0.00 0.00 0.00 39.48 37.64 2wt8 n PHE 43 CO 0.00 0.00 0.00 0.27 -0.00 0.00 0.00 176.76 177.03 2wt8 n ASN 44 N 7.00 0.11 0.20 -2.13 0.23 -1.26 -5.01 115.26 114.41 2wt8 n ASN 44 Ca 0.44 -1.09 0.13 0.00 -0.53 0.00 0.00 54.58 53.53 2wt8 n ASN 44 Cb 0.44 -0.04 0.32 0.00 -2.08 0.00 0.00 39.78 38.41 2wt8 n ASN 44 CO 0.00 0.00 0.00 0.11 -0.93 0.00 0.00 177.26 176.44 2wt8 h LYS 45 N 0.00 0.00 -0.01 -3.83 1.57 -2.04 -3.04 116.57 109.22 2wt8 h LYS 45 Ca -0.02 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.76 2wt8 h LYS 45 Cb 0.09 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.40 2wt8 h LYS 45 CO 0.03 0.00 -0.24 0.00 -0.57 0.00 0.00 179.45 178.67 2wt8 n GLN 46 N -2.89 0.83 -1.77 3.15 10.64 -1.26 -4.88 117.38 121.20 2wt8 n GLN 46 Ca 0.04 -0.47 -0.42 0.00 -1.83 0.00 0.00 57.00 54.32 2wt8 n GLN 46 Cb 0.46 -1.49 -0.03 0.00 -0.86 0.00 0.00 30.24 28.32 2wt8 n GLN 46 CO 0.00 0.00 0.00 0.08 -1.83 0.00 0.00 177.06 175.31 2wt8 s VAL 47 N -2.50 2.40 -0.09 -0.39 1.01 -1.15 -4.68 120.40 115.00 2wt8 s VAL 47 Ca 0.25 0.12 0.16 0.00 0.00 0.00 0.00 61.98 62.51 2wt8 s VAL 47 Cb 0.19 -3.08 -0.24 0.00 0.00 0.00 0.00 36.38 33.26 2wt8 s VAL 47 CO 0.51 0.00 0.23 0.35 0.00 0.00 0.00 175.10 176.20 2wt8 n THR 48 N 4.37 0.51 -4.13 3.92 -2.24 0.49 -4.97 114.28 112.22 2wt8 n THR 48 Ca 0.16 -0.53 -0.17 0.00 -2.27 0.00 0.00 64.05 61.24 2wt8 n THR 48 Cb 0.37 -0.21 -0.15 0.00 -2.10 0.00 0.00 70.33 68.24 2wt8 n THR 48 CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 2wt8 s HIS 49 N -2.84 0.53 -0.21 4.78 3.76 -0.99 -2.91 115.29 117.41 2wt8 s HIS 49 Ca -0.07 -0.11 -0.02 0.00 -0.15 0.00 0.00 55.06 54.71 2wt8 s HIS 49 Cb 0.08 -0.43 0.01 0.00 1.11 0.00 0.00 32.58 33.35 2wt8 s HIS 49 CO 0.70 -0.08 -0.10 0.08 -0.85 0.00 0.00 174.74 174.48 2wt8 s VAL 50 N 0.38 2.79 -0.33 -0.90 1.01 0.42 -0.74 120.40 123.03 2wt8 s VAL 50 Ca -0.04 -0.77 -0.18 0.00 0.00 0.00 0.00 61.98 60.99 2wt8 s VAL 50 Cb -0.08 -2.27 -0.01 0.00 0.00 0.00 0.00 36.38 34.02 2wt8 s VAL 50 CO -0.00 0.42 0.51 -0.63 0.00 0.00 0.00 175.10 175.39 2wt8 s ILE 51 N 1.38 5.03 -0.09 2.22 1.09 -0.42 -1.27 121.20 129.14 2wt8 s ILE 51 Ca 0.04 0.46 0.01 0.00 -1.10 0.00 0.00 60.65 60.06 2wt8 s ILE 51 Cb -0.14 -3.93 0.02 0.00 -1.06 0.00 0.00 42.46 37.35 2wt8 s ILE 51 CO -0.07 -0.14 -0.10 0.12 -0.10 0.00 0.00 174.94 174.65 2wt8 s PHE 52 N 2.37 1.52 -0.18 3.97 2.19 -0.56 -1.02 117.98 126.25 2wt8 s PHE 52 Ca 0.19 -0.68 -0.04 0.00 0.33 0.00 0.00 56.93 56.73 2wt8 s PHE 52 Cb -0.15 -1.18 0.08 0.00 -1.31 0.00 0.00 43.02 40.45 2wt8 s PHE 52 CO 0.12 -0.42 0.18 0.21 1.83 0.00 0.00 175.22 177.14 2wt8 s LYS 53 N 1.22 0.14 -1.54 10.12 2.20 -0.21 -4.56 119.74 127.12 2wt8 s LYS 53 Ca -0.04 0.14 -0.14 0.00 -0.36 0.00 0.00 55.97 55.57 2wt8 s LYS 53 Cb -0.14 -1.34 0.10 0.00 -1.51 0.00 0.00 37.83 34.94 2wt8 s LYS 53 CO -0.03 -0.64 0.87 -0.25 -0.36 0.00 0.00 175.35 174.95 2wt8 n ASP 54 N 5.31 -4.48 -2.12 1.43 8.00 -1.26 -0.90 116.55 122.53 2wt8 n ASP 54 Ca -0.06 -0.75 0.00 0.00 0.71 0.00 0.00 54.79 54.69 2wt8 n ASP 54 Cb 0.49 -3.60 0.00 0.00 -0.02 0.00 0.00 41.12 37.99 2wt8 n ASP 54 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2wt8 n GLY 55 N -1.56 0.32 3.77 0.44 0.00 -1.26 -4.39 105.19 102.51 2wt8 n GLY 55 Ca 0.04 -1.72 -0.40 0.00 0.00 0.00 0.00 46.02 43.95 2wt8 n GLY 55 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2wt8 s TYR 56 N 0.66 3.91 0.33 1.61 2.02 -1.26 -4.95 117.35 119.67 2wt8 s TYR 56 Ca 0.00 1.69 0.03 0.00 -0.37 0.00 0.00 57.07 58.42 2wt8 s TYR 56 Cb 0.00 -2.83 0.64 0.00 -0.40 0.00 0.00 41.96 39.37 2wt8 s TYR 56 CO 0.00 0.47 1.94 0.37 -1.57 0.00 0.00 175.55 176.76 2wt8 h GLN 57 N 4.44 0.86 -0.66 -0.62 5.75 -1.99 -1.60 115.11 121.28 2wt8 h GLN 57 Ca -0.46 -0.05 -0.00 0.00 -0.15 0.00 0.00 58.65 57.98 2wt8 h GLN 57 Cb 1.20 -0.19 -0.03 0.00 1.07 0.00 0.00 27.48 29.53 2wt8 h GLN 57 CO 0.67 0.57 0.39 0.66 -2.65 0.00 0.00 178.83 178.47 2wt8 h SER 58 N 0.89 0.78 -0.31 -0.69 4.64 -1.99 0.21 113.55 117.07 2wt8 h SER 58 Ca 0.34 -0.04 -0.09 0.00 -0.47 0.00 0.00 61.79 61.53 2wt8 h SER 58 Cb 0.21 -0.20 -0.01 0.00 -0.31 0.00 0.00 62.40 62.10 2wt8 h SER 58 CO -0.12 0.60 -0.17 0.74 -0.87 0.00 0.00 176.83 177.02 2wt8 h THR 59 N 0.90 1.29 -0.15 2.95 2.02 -1.71 -1.32 112.91 116.89 2wt8 h THR 59 Ca 0.24 -1.28 0.01 0.00 0.77 0.00 0.00 66.41 66.15 2wt8 h THR 59 Cb -0.03 1.45 -0.02 0.00 -1.74 0.00 0.00 68.15 67.81 2wt8 h THR 59 CO -0.04 0.41 0.05 -0.25 0.37 0.00 0.00 175.52 176.06 2wt8 h TRP 60 N 0.43 0.10 -0.49 3.16 2.91 -0.88 -1.10 115.95 120.07 2wt8 h TRP 60 Ca 0.07 0.01 0.00 0.00 1.13 0.00 0.00 58.89 60.10 2wt8 h TRP 60 Cb 0.70 -0.02 -0.02 0.00 -0.51 0.00 0.00 29.16 29.30 2wt8 h TRP 60 CO 0.06 0.05 0.32 -0.44 -1.03 0.00 0.00 178.44 177.41 2wt8 h ASP 61 N 0.13 0.57 -0.60 2.65 3.32 -0.90 -1.62 116.42 119.97 2wt8 h ASP 61 Ca 0.06 -0.02 -0.04 0.00 0.02 0.00 0.00 57.03 57.05 2wt8 h ASP 61 Cb 0.03 -0.14 -0.03 0.00 0.22 0.00 0.00 39.33 39.42 2wt8 h ASP 61 CO -0.06 0.42 0.20 0.50 -1.72 0.00 0.00 179.24 178.58 2wt8 h LYS 62 N 0.67 0.92 -0.65 3.56 3.64 -1.08 -1.56 116.57 122.06 2wt8 h LYS 62 Ca 0.18 -0.19 -0.02 0.00 -1.27 0.00 0.00 60.65 59.35 2wt8 h LYS 62 Cb -0.07 -0.14 -0.03 0.00 -0.41 0.00 0.00 32.23 31.58 2wt8 h LYS 62 CO -0.04 0.81 0.32 0.00 -2.27 0.00 0.00 179.45 178.27 2wt8 h ALA 63 N 1.07 0.84 -0.51 5.00 0.00 -0.88 -0.60 119.26 124.18 2wt8 h ALA 63 Ca 0.19 -0.13 -0.09 0.00 0.00 0.00 0.00 54.91 54.88 2wt8 h ALA 63 Cb 0.26 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.77 2wt8 h ALA 63 CO -0.01 0.40 -0.05 1.96 0.00 0.00 0.00 179.25 181.55 2wt8 h GLN 64 N 0.90 0.89 -0.40 0.00 1.08 -1.21 -1.30 115.11 115.07 2wt8 h GLN 64 Ca 0.22 -0.28 -0.14 0.00 -1.45 0.00 0.00 58.65 57.01 2wt8 h GLN 64 Cb 0.11 -0.08 -0.01 0.00 -0.05 0.00 0.00 27.48 27.45 2wt8 h GLN 64 CO -0.03 0.92 -0.28 -0.22 -0.95 0.00 0.00 178.83 178.26 2wt8 h LYS 65 N 0.81 0.89 -0.02 1.46 3.64 -0.78 -3.12 116.57 119.45 2wt8 h LYS 65 Ca 0.14 -0.43 0.00 0.00 -1.27 0.00 0.00 60.65 59.09 2wt8 h LYS 65 Cb 0.55 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.37 2wt8 h LYS 65 CO 0.03 1.08 -0.06 0.54 -2.27 0.00 0.00 179.45 178.78 2wt8 n ARG 66 N -4.15 1.76 -2.12 1.90 5.12 -0.28 -4.94 116.66 113.95 2wt8 n ARG 66 Ca -0.02 -1.22 -0.12 0.00 -1.93 0.00 0.00 57.85 54.57 2wt8 n ARG 66 Cb 0.48 -1.47 -0.01 0.00 -1.16 0.00 0.00 32.46 30.30 2wt8 n ARG 66 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 2wt8 n GLY 67 N 1.26 0.06 3.74 -0.13 0.00 -0.58 -4.99 105.19 104.54 2wt8 n GLY 67 Ca 0.16 -0.40 -0.41 0.00 0.00 0.00 0.00 46.02 45.38 2wt8 n GLY 67 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2wt8 s VAL 68 N -2.58 4.44 -0.07 1.61 1.01 -0.65 -4.97 120.40 119.19 2wt8 s VAL 68 Ca 0.00 2.01 -0.34 0.00 0.00 0.00 0.00 61.98 63.65 2wt8 s VAL 68 Cb 0.00 -4.29 -0.12 0.00 0.00 0.00 0.00 36.38 31.97 2wt8 s VAL 68 CO 0.00 0.37 1.88 0.29 0.00 0.00 0.00 175.10 177.64 2wt8 n LYS 69 N 2.49 2.23 -3.61 2.72 5.02 -1.15 -4.66 118.16 121.21 2wt8 n LYS 69 Ca 0.01 0.82 -0.40 0.00 -2.02 0.00 0.00 58.31 56.71 2wt8 n LYS 69 Cb 0.49 -2.67 -0.11 0.00 -0.02 0.00 0.00 35.03 32.72 2wt8 n LYS 69 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 2wt8 s LEU 70 N 4.02 4.54 0.17 -0.35 1.43 -1.26 -0.44 118.68 126.79 2wt8 s LEU 70 Ca 0.92 -0.85 0.10 0.00 -1.03 0.00 0.00 54.13 53.27 2wt8 s LEU 70 Cb -0.67 -2.02 -0.04 0.00 0.03 0.00 0.00 46.19 43.48 2wt8 s LEU 70 CO 0.51 -0.33 -0.22 0.68 0.23 0.00 0.00 176.35 177.22 2wt8 s VAL 71 N 1.57 2.08 0.73 -1.59 -7.23 -0.39 -2.27 120.40 113.30 2wt8 s VAL 71 Ca 0.03 -1.90 -0.08 0.00 -1.81 0.00 0.00 61.98 58.21 2wt8 s VAL 71 Cb -0.18 -1.94 0.07 0.00 0.56 0.00 0.00 36.38 34.88 2wt8 s VAL 71 CO 0.07 -0.16 1.06 -0.94 -0.31 0.00 0.00 175.10 174.82 2wt8 s SER 72 N -2.51 4.74 0.55 4.85 1.04 -0.64 -1.50 113.70 120.22 2wt8 s SER 72 Ca 0.16 0.55 0.31 0.00 0.48 0.00 0.00 55.95 57.45 2wt8 s SER 72 Cb -0.08 -1.15 1.62 0.00 0.10 0.00 0.00 66.02 66.50 2wt8 s SER 72 CO 0.08 -1.68 2.12 -0.37 0.98 0.00 0.00 173.24 174.37 2wt8 h VAL 73 N -0.72 0.43 0.00 5.02 -1.51 -1.92 -1.68 116.25 115.87 2wt8 h VAL 73 Ca -0.45 -0.40 -0.02 0.00 -1.23 0.00 0.00 66.70 64.60 2wt8 h VAL 73 Cb 1.32 1.28 -0.00 0.00 -2.13 0.00 0.00 31.29 31.75 2wt8 h VAL 73 CO 0.62 0.08 -0.11 -0.07 -1.23 0.00 0.00 177.57 176.86 2wt8 h LEU 74 N 0.00 0.00 -0.60 4.19 3.38 -1.93 -2.14 115.31 118.22 2wt8 h LEU 74 Ca -0.00 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.89 2wt8 h LEU 74 Cb 0.27 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.00 2wt8 h LEU 74 CO 0.01 0.11 0.06 -0.25 0.09 0.00 0.00 178.44 178.46 2wt8 h TRP 75 N 0.00 1.09 -0.18 1.13 7.01 -1.60 0.35 115.95 123.75 2wt8 h TRP 75 Ca -0.00 -0.17 -0.02 0.00 2.11 0.00 0.00 58.89 60.82 2wt8 h TRP 75 Cb 0.31 -0.29 -0.01 0.00 -2.10 0.00 0.00 29.16 27.07 2wt8 h TRP 75 CO 0.00 0.95 0.05 0.28 -2.79 0.00 0.00 178.44 176.93 2wt8 h VAL 76 N 0.91 1.19 -0.22 2.65 2.07 -1.52 -1.51 116.25 119.83 2wt8 h VAL 76 Ca 0.18 -0.61 0.04 0.00 0.82 0.00 0.00 66.70 67.13 2wt8 h VAL 76 Cb 0.48 1.25 -0.04 0.00 -1.52 0.00 0.00 31.29 31.46 2wt8 h VAL 76 CO 0.02 0.19 -0.05 -0.08 0.02 0.00 0.00 177.57 177.67 2wt8 h GLU 77 N 0.11 0.00 -0.47 1.57 4.81 -1.24 -2.51 114.58 116.85 2wt8 h GLU 77 Ca 0.06 -0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.28 2wt8 h GLU 77 Cb 0.24 -0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.60 2wt8 h GLU 77 CO -0.00 0.00 0.25 -0.22 -0.73 0.00 0.00 179.01 178.31 2wt8 h LYS 78 N 0.00 0.67 -0.85 1.92 1.63 -0.83 0.14 116.57 119.24 2wt8 h LYS 78 Ca 0.11 -0.08 0.08 0.00 -0.85 0.00 0.00 60.65 59.90 2wt8 h LYS 78 Cb 0.16 -0.13 -0.06 0.00 -0.60 0.00 0.00 32.23 31.60 2wt8 h LYS 78 CO -0.22 0.53 0.56 0.00 -3.45 0.00 0.00 179.45 176.87 2wt8 h ARG 80 N 0.89 0.26 -0.08 0.00 2.43 -0.96 -0.29 114.38 116.64 2wt8 h ARG 80 Ca 0.38 -0.21 0.01 0.00 -0.81 0.00 0.00 59.98 59.35 2wt8 h ARG 80 Cb 0.32 0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 29.90 2wt8 h ARG 80 CO -0.15 0.86 0.02 1.15 -1.51 0.00 0.00 179.97 180.34 2wt8 h THR 81 N -0.27 0.97 0.00 0.20 2.02 -0.14 -2.92 112.91 112.77 2wt8 h THR 81 Ca -0.02 -0.02 0.00 0.00 0.77 0.00 0.00 66.41 67.15 2wt8 h THR 81 Cb 0.91 0.92 0.00 0.00 -1.74 0.00 0.00 68.15 68.23 2wt8 h THR 81 CO 0.05 0.01 -0.27 0.00 0.37 0.00 0.00 175.52 175.68 2wt8 n ALA 82 N -2.16 2.68 -3.47 6.16 0.00 0.48 -4.94 120.51 119.27 2wt8 n ALA 82 Ca -0.05 -0.16 -0.22 0.00 0.00 0.00 0.00 53.44 53.01 2wt8 n ALA 82 Cb 0.05 -1.32 0.07 0.00 0.00 0.00 0.00 19.45 18.24 2wt8 n ALA 82 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2wt8 n GLY 83 N 1.38 -0.45 3.23 0.00 0.00 -0.17 -5.00 105.19 104.18 2wt8 n GLY 83 Ca 0.05 0.19 -0.11 0.00 0.00 0.00 0.00 46.02 46.15 2wt8 n GLY 83 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wt8 s ALA 84 N -3.28 -0.58 -0.90 4.61 0.00 -0.87 -4.95 121.76 115.78 2wt8 s ALA 84 Ca 0.52 -0.09 -0.24 0.00 0.00 0.00 0.00 51.96 52.15 2wt8 s ALA 84 Cb -0.23 0.32 0.00 0.00 0.00 0.00 0.00 23.12 23.21 2wt8 s ALA 84 CO 0.65 -0.40 1.66 -1.58 0.00 0.00 0.00 175.76 176.08 2wt8 s HIS 85 N -2.60 2.14 0.44 0.00 2.46 -1.26 -4.34 115.29 112.14 2wt8 s HIS 85 Ca -0.05 -0.04 -0.24 0.00 0.47 0.00 0.00 55.06 55.20 2wt8 s HIS 85 Cb -0.01 -4.39 -0.08 0.00 -0.13 0.00 0.00 32.58 27.98 2wt8 s HIS 85 CO -0.04 -1.92 1.22 0.42 -2.47 0.00 0.00 174.74 171.95 2wt8 s ILE 86 N 7.39 2.88 0.07 0.89 -1.09 -1.26 -4.93 121.20 125.15 2wt8 s ILE 86 Ca 0.56 0.71 -0.31 0.00 -2.23 0.00 0.00 60.65 59.39 2wt8 s ILE 86 Cb -0.05 -3.39 -0.09 0.00 -1.58 0.00 0.00 42.46 37.36 2wt8 s ILE 86 CO -0.01 0.04 1.72 -0.62 -1.23 0.00 0.00 174.94 174.84 2wt8 s ASP 87 N -1.10 6.55 0.51 3.58 -1.08 -1.26 -4.87 116.67 119.00 2wt8 s ASP 87 Ca 0.61 2.55 0.23 0.00 -0.52 0.00 0.00 52.55 55.42 2wt8 s ASP 87 Cb -0.33 -2.56 1.37 0.00 -1.46 0.00 0.00 42.92 39.95 2wt8 s ASP 87 CO 0.41 -0.93 2.09 -0.33 0.52 0.00 0.00 175.17 176.92 2wt8 h GLU 88 N 8.63 0.00 0.00 4.34 3.07 -1.95 -2.22 114.58 126.44 2wt8 h GLU 88 Ca -0.44 0.00 -0.00 0.00 -0.50 0.00 0.00 59.36 58.42 2wt8 h GLU 88 Cb 1.21 0.00 -0.00 0.00 -0.84 0.00 0.00 28.75 29.12 2wt8 h GLU 88 CO 0.94 0.11 -0.00 0.66 -1.40 0.00 0.00 179.01 179.31 2wt8 h SER 89 N 0.00 0.00 0.96 1.42 4.64 -1.97 -1.32 113.55 117.28 2wt8 h SER 89 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2wt8 h SER 89 Cb 0.25 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.34 2wt8 h SER 89 CO 0.01 0.00 -0.00 0.18 -0.87 0.00 0.00 176.83 176.16 2wt8 n LEU 90 N -3.10 0.00 -3.18 5.97 4.77 -0.84 -4.34 117.00 116.28 2wt8 n LEU 90 Ca -0.01 0.48 -0.21 0.00 -0.03 0.00 0.00 56.01 56.24 2wt8 n LEU 90 Cb 0.18 -0.48 -0.05 0.00 -2.33 0.00 0.00 43.42 40.75 2wt8 n LEU 90 CO 0.24 0.00 -0.22 0.49 -1.33 0.00 0.00 177.39 176.57 2wt8 n PHE 91 N -1.48 0.40 -2.33 -1.77 3.72 -0.50 -5.06 117.46 110.44 2wt8 n PHE 91 Ca 0.08 -3.76 -0.40 0.00 -0.05 0.00 0.00 57.45 53.31 2wt8 n PHE 91 Cb 0.33 -0.41 -0.03 0.00 -0.94 0.00 0.00 39.48 38.43 2wt8 n PHE 91 CO 0.00 0.00 0.00 -2.14 -0.05 0.00 0.00 176.76 174.57 2wt8 s PRO 92 N -2.11 4.46 0.59 -1.08 0.02 -1.25 -1.63 135.00 134.00 2wt8 s PRO 92 Ca 0.39 1.95 -0.17 0.00 0.02 0.00 0.00 61.00 63.19 2wt8 s PRO 92 Cb 0.28 -3.07 -0.04 0.00 0.02 0.00 0.00 34.50 31.69 2wt8 s PRO 92 CO -0.09 0.00 1.07 0.00 -0.33 0.00 0.00 177.00 177.66 2wt8 s ALA 93 N -1.19 2.69 0.14 -1.55 0.00 -0.96 -4.18 121.76 116.71 2wt8 s ALA 93 Ca 0.48 0.50 0.09 0.00 0.00 0.00 0.00 51.96 53.03 2wt8 s ALA 93 Cb -0.34 -3.27 -0.04 0.00 0.00 0.00 0.00 23.12 19.47 2wt8 s ALA 93 CO 0.45 -0.85 -0.15 0.00 0.00 0.00 0.00 175.76 175.20 2wt8 s ALA 94 N -2.29 2.77 0.00 0.00 0.00 -1.26 -4.90 121.76 116.08 2wt8 s ALA 94 Ca 0.66 -1.39 0.00 0.00 0.00 0.00 0.00 51.96 51.23 2wt8 s ALA 94 Cb -0.18 -0.68 0.00 0.00 0.00 0.00 0.00 23.12 22.26 2wt8 s ALA 94 CO 0.35 0.55 0.27 -1.71 0.00 0.00 0.00 175.76 175.22