#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wt8 s ALA 2 N nan 1.95 1.03 0.00 0.00 -1.26 -5.30 121.76 nan 2wt8 s ALA 2 Ca nan -1.67 -0.12 0.00 0.00 0.00 0.00 51.96 nan 2wt8 s ALA 2 Cb nan 0.01 0.20 0.00 0.00 0.00 0.00 23.12 nan 2wt8 s ALA 2 CO nan 0.00 1.08 0.00 0.00 0.00 0.00 175.76 nan 2wt8 s ALA 3 N -3.07 0.67 0.29 0.00 0.00 -1.26 -4.94 121.76 113.45 2wt8 s ALA 3 Ca 0.23 -0.23 -0.28 0.00 0.00 0.00 0.00 51.96 51.68 2wt8 s ALA 3 Cb 0.01 -3.17 -0.14 0.00 0.00 0.00 0.00 23.12 19.82 2wt8 s ALA 3 CO 0.06 -3.04 1.06 -2.30 0.00 0.00 0.00 175.76 171.55 2wt8 n PRO 4 N -4.34 1.46 -0.22 0.00 -0.02 -1.26 -4.85 135.00 125.77 2wt8 n PRO 4 Ca 0.05 0.51 0.01 0.00 -2.02 0.00 0.00 63.50 62.05 2wt8 n PRO 4 Cb 0.56 -1.92 0.12 0.00 -0.02 0.00 0.00 33.50 32.24 2wt8 n PRO 4 CO 0.00 0.00 0.00 0.82 1.98 0.00 0.00 175.50 178.30 2wt8 h ILE 5 N 2.10 0.79 -0.62 4.25 2.04 -1.93 -2.24 117.51 121.91 2wt8 h ILE 5 Ca -0.41 -0.16 -0.40 0.00 1.00 0.00 0.00 64.86 64.89 2wt8 h ILE 5 Cb 1.33 0.27 -0.25 0.00 -0.74 0.00 0.00 36.82 37.44 2wt8 h ILE 5 CO 0.61 0.09 -0.10 0.18 0.00 0.00 0.00 178.15 178.93 2wt8 n LEU 6 N -4.95 5.14 -4.63 1.44 4.77 -1.26 -4.16 117.00 113.34 2wt8 n LEU 6 Ca 0.10 -4.18 -0.45 0.00 -0.03 0.00 0.00 56.01 51.45 2wt8 n LEU 6 Cb 0.28 -0.62 -0.02 0.00 -2.33 0.00 0.00 43.42 40.73 2wt8 n LEU 6 CO 0.23 1.56 0.81 1.17 -1.33 0.00 0.00 177.39 179.83 2wt8 n LYS 7 N -0.96 1.67 -0.89 3.23 4.81 -0.85 -1.93 118.16 123.25 2wt8 n LYS 7 Ca 0.43 0.59 0.00 0.00 -0.87 0.00 0.00 58.31 58.46 2wt8 n LYS 7 Cb 0.96 -2.12 0.00 0.00 0.02 0.00 0.00 35.03 33.89 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 1.64 -1.68 -4.71 3.14 8.00 -1.26 -4.98 116.55 116.70 2wt8 n ASP 8 Ca 0.11 0.00 -0.42 0.00 0.71 0.00 0.00 54.79 55.19 2wt8 n ASP 8 Cb 0.31 -1.22 -0.03 0.00 -0.02 0.00 0.00 41.12 40.16 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 -2.37 4.85 -0.30 2.53 1.01 -0.81 -4.95 120.40 120.36 2wt8 s VAL 9 Ca 0.00 2.00 0.02 0.00 0.00 0.00 0.00 61.98 63.99 2wt8 s VAL 9 Cb 0.00 -4.29 0.07 0.00 0.00 0.00 0.00 36.38 32.16 2wt8 s VAL 9 CO 0.00 0.19 -0.03 -0.69 0.00 0.00 0.00 175.10 174.57 2wt8 s VAL 10 N 0.88 2.43 0.00 2.92 1.01 -1.26 -1.15 120.40 125.23 2wt8 s VAL 10 Ca 0.50 -1.77 -0.01 0.00 0.00 0.00 0.00 61.98 60.69 2wt8 s VAL 10 Cb -0.21 -2.52 -0.04 0.00 0.00 0.00 0.00 36.38 33.61 2wt8 s VAL 10 CO 0.27 -0.21 0.15 0.00 0.00 0.00 0.00 175.10 175.31 2wt8 s ALA 11 N 1.09 3.84 -0.10 5.51 0.00 0.35 -0.20 121.76 132.25 2wt8 s ALA 11 Ca -0.03 -0.82 0.04 0.00 0.00 0.00 0.00 51.96 51.16 2wt8 s ALA 11 Cb -0.20 -1.77 -0.00 0.00 0.00 0.00 0.00 23.12 21.15 2wt8 s ALA 11 CO -0.05 0.74 -0.24 -0.47 0.00 0.00 0.00 175.76 175.75 2wt8 s TYR 12 N -1.31 2.56 -0.16 0.00 5.04 0.04 -0.34 117.35 123.18 2wt8 s TYR 12 Ca 0.27 -0.98 -0.01 0.00 -2.44 0.00 0.00 57.07 53.91 2wt8 s TYR 12 Cb -0.12 -1.70 -0.01 0.00 0.35 0.00 0.00 41.96 40.47 2wt8 s TYR 12 CO 0.18 -0.38 -0.11 0.08 -1.34 0.00 0.00 175.55 173.99 2wt8 s VAL 13 N 0.26 3.08 -0.35 3.14 1.01 -1.26 -1.48 120.40 124.81 2wt8 s VAL 13 Ca -0.16 -0.63 -0.00 0.00 0.00 0.00 0.00 61.98 61.19 2wt8 s VAL 13 Cb -0.17 -2.33 0.14 0.00 0.00 0.00 0.00 36.38 34.01 2wt8 s VAL 13 CO 0.08 0.50 0.20 -0.70 0.00 0.00 0.00 175.10 175.18 2wt8 s GLU 14 N 0.75 0.54 -0.15 2.72 2.12 -0.17 -4.84 118.70 119.68 2wt8 s GLU 14 Ca -0.05 -1.28 -0.00 0.00 0.36 0.00 0.00 54.97 54.00 2wt8 s GLU 14 Cb -0.15 -1.33 0.03 0.00 0.26 0.00 0.00 34.13 32.94 2wt8 s GLU 14 CO 0.01 -1.19 -0.07 0.08 -0.54 0.00 0.00 175.26 173.55 2wt8 s VAL 15 N 1.14 1.15 0.15 3.70 1.01 -1.26 -1.16 120.40 125.14 2wt8 s VAL 15 Ca 0.17 -0.53 0.06 0.00 0.00 0.00 0.00 61.98 61.68 2wt8 s VAL 15 Cb -0.22 -1.24 -0.04 0.00 0.00 0.00 0.00 36.38 34.87 2wt8 s VAL 15 CO -0.02 0.24 -0.13 0.26 0.00 0.00 0.00 175.10 175.45 2wt8 s TRP 16 N 1.63 1.42 0.70 5.22 0.52 0.07 -0.43 118.94 128.08 2wt8 s TRP 16 Ca 0.02 -0.64 -0.14 0.00 0.02 0.00 0.00 56.10 55.36 2wt8 s TRP 16 Cb -0.14 -0.71 0.02 0.00 -1.15 0.00 0.00 33.47 31.49 2wt8 s TRP 16 CO -0.08 0.17 1.14 -1.54 0.02 0.00 0.00 176.95 176.66 2wt8 s SER 17 N -2.93 4.68 0.39 2.95 1.04 0.09 -4.53 113.70 115.38 2wt8 s SER 17 Ca 0.15 2.09 0.06 0.00 0.48 0.00 0.00 55.95 58.74 2wt8 s SER 17 Cb -0.01 -2.56 0.79 0.00 0.10 0.00 0.00 66.02 64.34 2wt8 s SER 17 CO 0.03 -1.92 2.01 0.28 0.98 0.00 0.00 173.24 174.62 2wt8 h SER 18 N -0.26 0.57 0.27 7.02 0.02 -1.93 -0.32 113.55 118.91 2wt8 h SER 18 Ca -0.47 -0.01 0.00 0.00 -0.84 0.00 0.00 61.79 60.48 2wt8 h SER 18 Cb 1.26 -0.13 0.00 0.00 0.14 0.00 0.00 62.40 63.67 2wt8 h SER 18 CO 0.52 0.40 -0.09 -0.46 -1.14 0.00 0.00 176.83 176.06 2wt8 n ASN 19 N -4.47 0.56 0.00 3.07 0.23 -1.26 -4.93 115.26 108.46 2wt8 n ASN 19 Ca 0.07 -0.75 0.00 0.00 -0.53 0.00 0.00 54.58 53.37 2wt8 n ASN 19 Cb 0.13 -0.05 0.00 0.00 -2.08 0.00 0.00 39.78 37.78 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 1.24 0.75 0.11 4.83 0.00 -0.13 -4.96 105.19 107.02 2wt8 n GLY 20 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.18 2wt8 n GLY 20 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 173.32 172.41 2wt8 h THR 21 N 0.00 0.68 -3.32 2.61 1.35 -1.92 -3.47 112.91 108.85 2wt8 h THR 21 Ca 0.00 -2.16 -0.66 0.00 -0.55 0.00 0.00 66.41 63.04 2wt8 h THR 21 Cb 0.00 2.20 -0.28 0.00 -1.73 0.00 0.00 68.15 68.34 2wt8 h THR 21 CO 0.00 0.39 -0.79 -1.61 -0.25 0.00 0.00 175.52 173.26 2wt8 s GLU 22 N -2.91 3.31 -0.31 4.72 0.41 -1.26 -5.00 118.70 117.65 2wt8 s GLU 22 Ca -0.01 -0.73 -0.09 0.00 -0.41 0.00 0.00 54.97 53.73 2wt8 s GLU 22 Cb 0.08 -2.56 -0.00 0.00 -1.78 0.00 0.00 34.13 29.87 2wt8 s GLU 22 CO 0.79 0.20 0.14 1.21 -0.49 0.00 0.00 175.26 177.11 2wt8 s ASN 23 N 0.38 5.48 -0.18 -0.19 3.84 -1.26 -0.73 114.94 122.27 2wt8 s ASN 23 Ca -0.12 -0.58 0.16 0.00 0.21 0.00 0.00 52.86 52.53 2wt8 s ASN 23 Cb -0.16 -1.98 0.60 0.00 -0.55 0.00 0.00 41.25 39.16 2wt8 s ASN 23 CO 0.06 -0.20 1.51 -1.22 -2.79 0.00 0.00 177.10 174.46 2wt8 n TYR 24 N 4.96 1.23 0.28 0.43 4.02 0.42 -4.70 117.16 123.81 2wt8 n TYR 24 Ca -0.14 -0.80 0.15 0.00 -0.01 0.00 0.00 57.90 57.11 2wt8 n TYR 24 Cb 0.49 -0.34 0.84 0.00 -0.02 0.00 0.00 39.34 40.31 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 2.51 0.00 0.65 7.72 0.02 -1.86 -3.08 113.55 119.52 2wt8 h SER 25 Ca 0.00 0.00 -0.26 0.00 -0.84 0.00 0.00 61.79 60.69 2wt8 h SER 25 Cb 1.54 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 64.07 2wt8 h SER 25 CO 0.28 0.07 -1.16 0.50 -1.14 0.00 0.00 176.83 175.37 2wt8 h LYS 26 N 0.00 0.25 -0.04 3.45 3.64 -1.92 -3.13 116.57 118.81 2wt8 h LYS 26 Ca -0.00 -0.39 -0.13 0.00 -1.27 0.00 0.00 60.65 58.85 2wt8 h LYS 26 Cb 0.24 0.14 -0.01 0.00 -0.41 0.00 0.00 32.23 32.18 2wt8 h LYS 26 CO 0.01 1.17 -0.59 0.00 -2.27 0.00 0.00 179.45 177.77 2wt8 h THR 27 N 0.08 1.40 0.00 1.00 1.03 -1.91 -2.88 112.91 111.62 2wt8 h THR 27 Ca -0.11 -1.98 -0.15 0.00 -0.01 0.00 0.00 66.41 64.16 2wt8 h THR 27 Cb 1.88 2.03 -0.02 0.00 -1.07 0.00 0.00 68.15 70.96 2wt8 h THR 27 CO 0.19 0.58 -0.74 -0.26 -0.01 0.00 0.00 175.52 175.28 2wt8 h PHE 28 N 0.10 0.00 -0.19 0.00 0.04 -1.68 -2.97 116.94 112.25 2wt8 h PHE 28 Ca -0.00 0.00 0.05 0.00 2.80 0.00 0.00 57.97 60.82 2wt8 h PHE 28 Cb 1.07 0.00 -0.06 0.00 2.20 0.00 0.00 35.95 39.16 2wt8 h PHE 28 CO 0.01 0.74 -0.20 1.15 -0.60 0.00 0.00 178.31 179.41 2wt8 h THR 29 N 0.00 0.48 -0.91 -1.55 2.02 -1.45 -2.24 112.91 109.25 2wt8 h THR 29 Ca -0.01 0.00 0.09 0.00 0.77 0.00 0.00 66.41 67.26 2wt8 h THR 29 Cb 1.39 0.48 -0.07 0.00 -1.74 0.00 0.00 68.15 68.21 2wt8 h THR 29 CO 0.10 0.00 0.56 0.74 0.37 0.00 0.00 175.52 177.29 2wt8 h THR 30 N -0.23 0.98 -0.60 3.16 2.02 -1.44 -2.42 112.91 114.39 2wt8 h THR 30 Ca 0.12 -0.33 -0.09 0.00 0.77 0.00 0.00 66.41 66.87 2wt8 h THR 30 Cb 0.41 -0.07 -0.02 0.00 -1.74 0.00 0.00 68.15 66.72 2wt8 h THR 30 CO -0.32 0.18 0.01 1.56 0.37 0.00 0.00 175.52 177.31 2wt8 h GLN 31 N 0.97 1.05 -0.40 6.66 4.20 -1.33 -2.91 115.11 123.35 2wt8 h GLN 31 Ca 0.42 -0.33 -0.04 0.00 0.06 0.00 0.00 58.65 58.76 2wt8 h GLN 31 Cb 0.30 -0.10 -0.02 0.00 0.30 0.00 0.00 27.48 27.97 2wt8 h GLN 31 CO -0.22 1.03 0.08 -0.07 -0.67 0.00 0.00 178.83 178.98 2wt8 h LEU 32 N 0.95 0.62 -1.19 1.46 3.38 -1.09 -2.89 115.31 116.54 2wt8 h LEU 32 Ca 0.17 -0.24 -0.01 0.00 0.09 0.00 0.00 57.88 57.88 2wt8 h LEU 32 Cb 0.55 -0.16 -0.03 0.00 0.09 0.00 0.00 40.66 41.10 2wt8 h LEU 32 CO 0.03 0.70 0.36 0.58 0.09 0.00 0.00 178.44 180.20 2wt8 h VAL 33 N 0.51 1.20 0.00 1.22 2.07 -1.40 -2.30 116.25 117.55 2wt8 h VAL 33 Ca 0.12 -0.51 0.00 0.00 0.82 0.00 0.00 66.70 67.14 2wt8 h VAL 33 Cb 0.34 0.31 0.00 0.00 -1.52 0.00 0.00 31.29 30.41 2wt8 h VAL 33 CO 0.00 0.22 0.00 0.47 0.02 0.00 0.00 177.57 178.29 2wt8 n ASP 34 N -4.37 0.82 0.00 0.57 10.43 -1.09 -4.20 116.55 118.71 2wt8 n ASP 34 Ca 0.06 -0.95 0.00 0.00 2.57 0.00 0.00 54.79 56.48 2wt8 n ASP 34 Cb 0.10 -0.17 0.00 0.00 1.84 0.00 0.00 41.12 42.89 2wt8 n ASP 34 CO 0.00 0.00 0.00 0.61 -1.07 0.00 0.00 177.20 176.74 2wt8 n GLY 36 N 1.57 0.34 3.83 0.44 0.00 -1.09 -5.00 105.19 105.28 2wt8 n GLY 36 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 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 -0.01 2.84 0.02 4.61 0.00 -0.88 -4.26 121.76 124.07 2wt8 s ALA 37 Ca 0.00 0.15 -0.01 0.00 0.00 0.00 0.00 51.96 52.10 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 -0.85 0.14 0.15 0.00 0.00 0.00 175.76 175.20 2wt8 s LYS 38 N -4.66 3.24 -0.11 0.00 1.02 -0.30 -4.09 119.74 114.83 2wt8 s LYS 38 Ca 0.59 -0.45 0.03 0.00 0.02 0.00 0.00 55.97 56.16 2wt8 s LYS 38 Cb -0.13 -2.96 0.01 0.00 -0.52 0.00 0.00 37.83 34.23 2wt8 s LYS 38 CO 0.46 0.64 -0.20 0.08 -0.92 0.00 0.00 175.35 175.40 2wt8 s VAL 39 N -1.33 1.85 -0.07 3.17 1.01 -1.26 -0.50 120.40 123.27 2wt8 s VAL 39 Ca 0.28 -0.88 -0.11 0.00 0.00 0.00 0.00 61.98 61.27 2wt8 s VAL 39 Cb -0.12 -1.64 -0.05 0.00 0.00 0.00 0.00 36.38 34.57 2wt8 s VAL 39 CO 0.20 0.51 0.26 -0.55 0.00 0.00 0.00 175.10 175.52 2wt8 s SER 40 N 0.65 6.57 0.42 3.32 0.15 0.54 -4.93 113.70 120.43 2wt8 s SER 40 Ca -0.12 0.68 0.21 0.00 0.70 0.00 0.00 55.95 57.42 2wt8 s SER 40 Cb -0.16 -2.15 0.89 0.00 -1.71 0.00 0.00 66.02 62.89 2wt8 s SER 40 CO 0.03 0.36 1.83 0.11 1.20 0.00 0.00 173.24 176.76 2wt8 h LYS 41 N 4.96 0.00 -5.44 5.44 1.79 -2.00 -3.42 116.57 117.90 2wt8 h LYS 41 Ca -0.53 0.00 -0.44 0.00 -2.18 0.00 0.00 60.65 57.50 2wt8 h LYS 41 Cb 1.22 0.00 -0.14 0.00 -1.58 0.00 0.00 32.23 31.73 2wt8 h LYS 41 CO 0.60 0.28 -0.70 0.95 -1.08 0.00 0.00 179.45 179.51 2wt8 s THR 42 N -3.77 1.56 -1.15 -0.16 -4.23 -1.26 -5.02 115.64 101.61 2wt8 s THR 42 Ca -0.01 -2.14 -0.16 0.00 -1.18 0.00 0.00 61.69 58.20 2wt8 s THR 42 Cb 0.11 -2.21 0.14 0.00 1.34 0.00 0.00 72.50 71.88 2wt8 s THR 42 CO 0.66 -0.47 1.42 0.12 -0.54 0.00 0.00 174.62 175.81 2wt8 s PHE 43 N -3.08 3.27 0.16 3.99 2.19 -1.26 -4.89 117.98 118.36 2wt8 s PHE 43 Ca 0.25 -1.84 0.02 0.00 0.33 0.00 0.00 56.93 55.70 2wt8 s PHE 43 Cb 0.02 -4.39 0.02 0.00 -1.31 0.00 0.00 43.02 37.36 2wt8 s PHE 43 CO 0.08 -1.51 0.21 0.27 1.83 0.00 0.00 175.22 176.11 2wt8 n ASN 44 N 6.41 0.66 0.16 6.13 0.23 -1.26 -5.00 115.26 122.59 2wt8 n ASN 44 Ca 0.36 -1.43 0.13 0.00 -0.53 0.00 0.00 54.58 53.11 2wt8 n ASN 44 Cb 0.45 -0.11 0.50 0.00 -2.08 0.00 0.00 39.78 38.55 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 0.00 -3.83 1.57 -2.04 -2.78 116.57 109.48 2wt8 h LYS 45 Ca -0.08 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.70 2wt8 h LYS 45 Cb 0.34 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.65 2wt8 h LYS 45 CO 0.11 0.00 0.00 1.96 -0.57 0.00 0.00 179.45 180.95 2wt8 h GLN 46 N 0.00 0.00 -6.60 3.15 1.08 -1.96 -3.46 115.11 107.32 2wt8 h GLN 46 Ca 0.00 0.00 -0.53 0.00 -1.45 0.00 0.00 58.65 56.67 2wt8 h GLN 46 Cb 0.47 0.00 0.04 0.00 -0.05 0.00 0.00 27.48 27.94 2wt8 h GLN 46 CO 0.00 0.00 0.85 0.08 -0.95 0.00 0.00 178.83 178.81 2wt8 s VAL 47 N -3.20 2.74 -0.06 -0.54 1.01 -1.05 -4.67 120.40 114.63 2wt8 s VAL 47 Ca 0.08 0.54 0.14 0.00 0.00 0.00 0.00 61.98 62.73 2wt8 s VAL 47 Cb 0.08 -3.34 -0.20 0.00 0.00 0.00 0.00 36.38 32.91 2wt8 s VAL 47 CO 0.63 0.04 0.22 0.35 0.00 0.00 0.00 175.10 176.34 2wt8 n THR 48 N 3.88 0.32 -4.02 3.92 -2.24 0.72 -4.94 114.28 111.93 2wt8 n THR 48 Ca 0.13 -0.41 -0.15 0.00 -2.27 0.00 0.00 64.05 61.35 2wt8 n THR 48 Cb 0.39 -0.11 -0.15 0.00 -2.10 0.00 0.00 70.33 68.36 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 -2.77 0.30 -0.16 4.78 3.76 -0.89 -1.92 115.29 118.40 2wt8 s HIS 49 Ca -0.06 -0.04 0.02 0.00 -0.15 0.00 0.00 55.06 54.83 2wt8 s HIS 49 Cb 0.07 -0.24 0.01 0.00 1.11 0.00 0.00 32.58 33.53 2wt8 s HIS 49 CO 0.58 -0.04 -0.21 0.08 -0.85 0.00 0.00 174.74 174.31 2wt8 s VAL 50 N 0.19 2.04 -0.36 -0.90 1.01 0.68 -0.78 120.40 122.28 2wt8 s VAL 50 Ca -0.02 -0.95 -0.18 0.00 0.00 0.00 0.00 61.98 60.84 2wt8 s VAL 50 Cb -0.04 -1.82 -0.00 0.00 0.00 0.00 0.00 36.38 34.52 2wt8 s VAL 50 CO -0.00 0.54 0.49 -0.63 0.00 0.00 0.00 175.10 175.50 2wt8 s ILE 51 N 1.02 5.04 -0.09 2.22 1.09 -0.55 -1.59 121.20 128.34 2wt8 s ILE 51 Ca -0.02 0.24 0.02 0.00 -1.10 0.00 0.00 60.65 59.79 2wt8 s ILE 51 Cb -0.14 -3.96 0.01 0.00 -1.06 0.00 0.00 42.46 37.31 2wt8 s ILE 51 CO -0.07 -0.23 -0.14 0.12 -0.10 0.00 0.00 174.94 174.52 2wt8 s PHE 52 N 2.34 1.80 -0.12 3.97 2.19 -0.61 -1.00 117.98 126.56 2wt8 s PHE 52 Ca 0.17 -0.79 -0.04 0.00 0.33 0.00 0.00 56.93 56.61 2wt8 s PHE 52 Cb -0.16 -1.31 0.06 0.00 -1.31 0.00 0.00 43.02 40.30 2wt8 s PHE 52 CO 0.13 -0.41 0.16 0.21 1.83 0.00 0.00 175.22 177.15 2wt8 s LYS 53 N 0.88 0.07 -1.57 10.12 2.20 -0.30 -4.58 119.74 126.56 2wt8 s LYS 53 Ca -0.09 0.42 -0.15 0.00 -0.36 0.00 0.00 55.97 55.79 2wt8 s LYS 53 Cb -0.15 -0.63 0.10 0.00 -1.51 0.00 0.00 37.83 35.64 2wt8 s LYS 53 CO 0.01 -0.42 0.95 -0.25 -0.36 0.00 0.00 175.35 175.28 2wt8 n ASP 54 N 5.32 -4.59 -1.37 1.43 8.00 -1.26 -0.75 116.55 123.33 2wt8 n ASP 54 Ca -0.05 -0.81 0.00 0.00 0.71 0.00 0.00 54.79 54.64 2wt8 n ASP 54 Cb 0.50 -3.67 0.00 0.00 -0.02 0.00 0.00 41.12 37.92 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 -1.63 0.83 3.78 0.44 0.00 -1.26 -4.57 105.19 102.78 2wt8 n GLY 55 Ca 0.05 -1.83 -0.39 0.00 0.00 0.00 0.00 46.02 43.85 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 1.19 3.87 0.41 1.61 2.02 -1.26 -4.96 117.35 120.23 2wt8 s TYR 56 Ca 0.00 1.57 0.11 0.00 -0.37 0.00 0.00 57.07 58.38 2wt8 s TYR 56 Cb 0.00 -2.74 0.94 0.00 -0.40 0.00 0.00 41.96 39.75 2wt8 s TYR 56 CO 0.00 0.49 1.97 0.37 -1.57 0.00 0.00 175.55 176.81 2wt8 h GLN 57 N 4.56 0.51 -0.45 -0.62 5.75 -1.99 -1.81 115.11 121.05 2wt8 h GLN 57 Ca -0.47 -0.03 -0.04 0.00 -0.15 0.00 0.00 58.65 57.96 2wt8 h GLN 57 Cb 1.21 -0.11 -0.02 0.00 1.07 0.00 0.00 27.48 29.62 2wt8 h GLN 57 CO 0.66 0.33 0.10 0.66 -2.65 0.00 0.00 178.83 177.94 2wt8 h SER 58 N 0.52 0.63 -0.21 -0.69 4.64 -1.99 0.50 113.55 116.96 2wt8 h SER 58 Ca 0.29 -0.10 -0.05 0.00 -0.47 0.00 0.00 61.79 61.46 2wt8 h SER 58 Cb 0.46 -0.16 -0.01 0.00 -0.31 0.00 0.00 62.40 62.38 2wt8 h SER 58 CO -0.09 0.64 -0.05 0.74 -0.87 0.00 0.00 176.83 177.20 2wt8 h THR 59 N 0.66 1.28 -0.18 2.95 2.02 -1.75 -1.61 112.91 116.29 2wt8 h THR 59 Ca 0.15 -1.02 0.03 0.00 0.77 0.00 0.00 66.41 66.34 2wt8 h THR 59 Cb 0.27 1.53 -0.03 0.00 -1.74 0.00 0.00 68.15 68.18 2wt8 h THR 59 CO -0.00 0.31 -0.02 -0.25 0.37 0.00 0.00 175.52 175.93 2wt8 h TRP 60 N 0.13 -0.05 -0.82 3.16 2.91 -0.98 -0.95 115.95 119.35 2wt8 h TRP 60 Ca 0.05 0.01 -0.04 0.00 1.13 0.00 0.00 58.89 60.05 2wt8 h TRP 60 Cb 0.49 0.05 -0.04 0.00 -0.51 0.00 0.00 29.16 29.15 2wt8 h TRP 60 CO 0.05 -0.05 0.37 -0.44 -1.03 0.00 0.00 178.44 177.34 2wt8 h ASP 61 N 0.03 1.10 -0.53 2.65 3.32 -0.90 -1.40 116.42 120.70 2wt8 h ASP 61 Ca 0.09 -0.15 -0.10 0.00 0.02 0.00 0.00 57.03 56.88 2wt8 h ASP 61 Cb 0.12 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.36 2wt8 h ASP 61 CO -0.16 0.95 -0.07 0.50 -1.72 0.00 0.00 179.24 178.74 2wt8 h LYS 62 N 1.19 0.98 -0.36 3.56 3.64 -1.10 -0.92 116.57 123.57 2wt8 h LYS 62 Ca 0.28 -0.35 -0.00 0.00 -1.27 0.00 0.00 60.65 59.31 2wt8 h LYS 62 Cb 0.16 -0.07 -0.02 0.00 -0.41 0.00 0.00 32.23 31.89 2wt8 h LYS 62 CO -0.03 1.02 0.21 0.00 -2.27 0.00 0.00 179.45 178.38 2wt8 h ALA 63 N 0.93 0.45 -0.72 5.00 0.00 -0.76 -0.89 119.26 123.27 2wt8 h ALA 63 Ca 0.14 -0.06 0.01 0.00 0.00 0.00 0.00 54.91 55.00 2wt8 h ALA 63 Cb 0.63 -0.14 -0.04 0.00 0.00 0.00 0.00 17.79 18.24 2wt8 h ALA 63 CO 0.04 -0.05 0.48 1.96 0.00 0.00 0.00 179.25 181.68 2wt8 h GLN 64 N 0.46 0.94 -0.74 0.00 1.08 -1.13 -1.01 115.11 114.72 2wt8 h GLN 64 Ca 0.13 -0.06 -0.06 0.00 -1.45 0.00 0.00 58.65 57.21 2wt8 h GLN 64 Cb 0.01 -0.21 -0.03 0.00 -0.05 0.00 0.00 27.48 27.20 2wt8 h GLN 64 CO -0.02 0.63 0.24 -0.22 -0.95 0.00 0.00 178.83 178.50 2wt8 h LYS 65 N 0.97 1.14 -0.01 1.46 3.64 -0.83 -2.92 116.57 120.02 2wt8 h LYS 65 Ca 0.27 -0.24 0.00 0.00 -1.27 0.00 0.00 60.65 59.41 2wt8 h LYS 65 Cb -0.10 -0.17 0.00 0.00 -0.41 0.00 0.00 32.23 31.55 2wt8 h LYS 65 CO -0.06 0.97 -0.15 0.54 -2.27 0.00 0.00 179.45 178.47 2wt8 n ARG 66 N -4.27 0.84 -1.92 1.90 1.74 -0.37 -4.92 116.66 109.66 2wt8 n ARG 66 Ca 0.06 -0.39 -0.13 0.00 -0.77 0.00 0.00 57.85 56.62 2wt8 n ARG 66 Cb 0.22 -1.49 -0.02 0.00 -1.02 0.00 0.00 32.46 30.15 2wt8 n ARG 66 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2wt8 n GLY 67 N 1.29 0.40 3.75 -0.13 0.00 -0.49 -4.99 105.19 105.03 2wt8 n GLY 67 Ca 0.14 -0.39 -0.40 0.00 0.00 0.00 0.00 46.02 45.37 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 -2.57 3.80 0.02 1.61 1.01 -0.59 -5.00 120.40 118.68 2wt8 s VAL 68 Ca 0.00 1.81 -0.30 0.00 0.00 0.00 0.00 61.98 63.48 2wt8 s VAL 68 Cb 0.00 -4.15 -0.05 0.00 0.00 0.00 0.00 36.38 32.18 2wt8 s VAL 68 CO 0.00 0.43 1.33 -0.54 0.00 0.00 0.00 175.10 176.31 2wt8 s LYS 69 N -1.33 4.33 -0.31 2.72 1.02 -0.81 -4.65 119.74 120.71 2wt8 s LYS 69 Ca 0.43 1.90 -0.09 0.00 0.02 0.00 0.00 55.97 58.23 2wt8 s LYS 69 Cb -0.29 -3.48 0.00 0.00 -0.52 0.00 0.00 37.83 33.55 2wt8 s LYS 69 CO 0.36 -0.48 0.14 -0.51 -0.92 0.00 0.00 175.35 173.94 2wt8 s LEU 70 N 1.93 4.09 0.17 3.17 1.43 -1.26 -0.23 118.68 127.99 2wt8 s LEU 70 Ca 0.62 -0.64 0.08 0.00 -1.03 0.00 0.00 54.13 53.16 2wt8 s LEU 70 Cb -0.31 -1.97 -0.04 0.00 0.03 0.00 0.00 46.19 43.91 2wt8 s LEU 70 CO 0.27 -0.22 -0.18 0.68 0.23 0.00 0.00 176.35 177.13 2wt8 s VAL 71 N 1.57 1.82 0.77 -1.59 -7.23 -0.62 -3.19 120.40 111.93 2wt8 s VAL 71 Ca 0.04 -1.97 -0.11 0.00 -1.81 0.00 0.00 61.98 58.13 2wt8 s VAL 71 Cb -0.17 -1.88 0.06 0.00 0.56 0.00 0.00 36.38 34.95 2wt8 s VAL 71 CO 0.05 -0.36 1.14 -0.94 -0.31 0.00 0.00 175.10 174.68 2wt8 s SER 72 N -2.77 4.75 0.50 4.85 1.04 -0.72 -1.57 113.70 119.79 2wt8 s SER 72 Ca 0.17 0.81 0.23 0.00 0.48 0.00 0.00 55.95 57.64 2wt8 s SER 72 Cb -0.05 -1.39 1.32 0.00 0.10 0.00 0.00 66.02 66.00 2wt8 s SER 72 CO 0.07 -1.74 2.06 -0.37 0.98 0.00 0.00 173.24 174.24 2wt8 h VAL 73 N -0.90 0.78 -0.38 5.02 -1.51 -1.92 -2.23 116.25 115.11 2wt8 h VAL 73 Ca -0.46 -0.50 0.11 0.00 -1.23 0.00 0.00 66.70 64.62 2wt8 h VAL 73 Cb 1.31 1.30 -0.02 0.00 -2.13 0.00 0.00 31.29 31.75 2wt8 h VAL 73 CO 0.65 0.13 0.27 -0.07 -1.23 0.00 0.00 177.57 177.32 2wt8 h LEU 74 N 0.00 0.02 -0.91 4.19 3.38 -1.94 -2.22 115.31 117.83 2wt8 h LEU 74 Ca -0.00 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.94 2wt8 h LEU 74 Cb 0.29 -0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.00 2wt8 h LEU 74 CO 0.02 0.01 0.36 -0.25 0.09 0.00 0.00 178.44 178.67 2wt8 h TRP 75 N 0.03 1.15 0.04 1.13 7.01 -1.72 -1.20 115.95 122.39 2wt8 h TRP 75 Ca 0.18 -0.06 -0.00 0.00 2.11 0.00 0.00 58.89 61.12 2wt8 h TRP 75 Cb 0.69 -0.35 0.00 0.00 -2.10 0.00 0.00 29.16 27.40 2wt8 h TRP 75 CO -0.00 0.84 -0.02 0.28 -2.79 0.00 0.00 178.44 176.75 2wt8 h VAL 76 N 1.13 1.02 -0.73 2.65 2.07 -1.55 -1.50 116.25 119.34 2wt8 h VAL 76 Ca 0.27 -0.20 0.02 0.00 0.82 0.00 0.00 66.70 67.61 2wt8 h VAL 76 Cb 0.14 1.16 -0.04 0.00 -1.52 0.00 0.00 31.29 31.03 2wt8 h VAL 76 CO -0.03 0.05 0.47 -0.08 0.02 0.00 0.00 177.57 178.00 2wt8 h GLU 77 N -0.14 0.91 -0.48 1.57 4.81 -1.53 -2.42 114.58 117.29 2wt8 h GLU 77 Ca -0.01 -0.05 -0.08 0.00 -0.13 0.00 0.00 59.36 59.09 2wt8 h GLU 77 Cb 0.13 -0.21 -0.02 0.00 0.63 0.00 0.00 28.75 29.29 2wt8 h GLU 77 CO 0.01 0.60 -0.02 -0.22 -0.73 0.00 0.00 179.01 178.65 2wt8 h LYS 78 N 0.94 0.86 -0.84 1.92 1.63 -0.96 0.59 116.57 120.71 2wt8 h LYS 78 Ca 0.28 -0.28 0.07 0.00 -0.85 0.00 0.00 60.65 59.87 2wt8 h LYS 78 Cb -0.04 -0.07 -0.06 0.00 -0.60 0.00 0.00 32.23 31.45 2wt8 h LYS 78 CO -0.09 0.91 0.51 0.00 -3.45 0.00 0.00 179.45 177.33 2wt8 h ARG 80 N 0.90 -0.02 -0.12 0.00 2.43 -0.91 0.12 114.38 116.78 2wt8 h ARG 80 Ca 0.38 0.00 -0.15 0.00 -0.81 0.00 0.00 59.98 59.40 2wt8 h ARG 80 Cb 0.23 0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.77 2wt8 h ARG 80 CO -0.19 0.30 -0.55 1.79 -1.51 0.00 0.00 179.97 179.81 2wt8 h THR 81 N -0.35 1.35 0.00 0.20 1.35 -0.73 -2.60 112.91 112.12 2wt8 h THR 81 Ca -0.00 -1.84 0.00 0.00 -0.55 0.00 0.00 66.41 64.02 2wt8 h THR 81 Cb 0.34 1.86 0.00 0.00 -1.73 0.00 0.00 68.15 68.62 2wt8 h THR 81 CO 0.00 0.56 -0.12 0.00 -0.25 0.00 0.00 175.52 175.71 2wt8 n ALA 82 N -2.49 2.46 -3.75 6.62 0.00 0.21 -4.94 120.51 118.61 2wt8 n ALA 82 Ca -0.03 -0.10 -0.26 0.00 0.00 0.00 0.00 53.44 53.06 2wt8 n ALA 82 Cb 0.59 -1.41 0.05 0.00 0.00 0.00 0.00 19.45 18.68 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 -0.47 3.33 0.00 0.00 -0.03 -4.99 105.19 104.42 2wt8 n GLY 83 Ca 0.06 0.20 -0.12 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 -3.37 -1.03 -1.00 4.61 0.00 -0.84 -4.97 121.76 115.16 2wt8 s ALA 84 Ca 0.49 0.18 -0.23 0.00 0.00 0.00 0.00 51.96 52.40 2wt8 s ALA 84 Cb -0.23 0.53 0.05 0.00 0.00 0.00 0.00 23.12 23.47 2wt8 s ALA 84 CO 0.79 -0.56 1.44 -1.58 0.00 0.00 0.00 175.76 175.85 2wt8 s HIS 85 N -3.14 2.52 0.39 0.00 2.46 -1.26 -4.31 115.29 111.95 2wt8 s HIS 85 Ca -0.01 -0.80 -0.26 0.00 0.47 0.00 0.00 55.06 54.46 2wt8 s HIS 85 Cb 0.00 -4.69 -0.09 0.00 -0.13 0.00 0.00 32.58 27.67 2wt8 s HIS 85 CO -0.07 -1.94 1.26 0.42 -2.47 0.00 0.00 174.74 171.93 2wt8 s ILE 86 N 5.01 2.81 -0.01 0.89 -1.09 -1.26 -4.91 121.20 122.64 2wt8 s ILE 86 Ca 0.45 0.73 -0.33 0.00 -2.23 0.00 0.00 60.65 59.27 2wt8 s ILE 86 Cb -0.01 -3.43 -0.11 0.00 -1.58 0.00 0.00 42.46 37.34 2wt8 s ILE 86 CO -0.09 0.11 1.88 -0.67 -1.23 0.00 0.00 174.94 174.95 2wt8 n ASP 87 N 0.23 3.72 0.26 3.58 -0.08 -1.26 -4.85 116.55 118.14 2wt8 n ASP 87 Ca 0.03 0.96 0.09 0.00 -1.51 0.00 0.00 54.79 54.37 2wt8 n ASP 87 Cb 0.44 -1.44 0.68 0.00 2.34 0.00 0.00 41.12 43.14 2wt8 n ASP 87 CO 0.00 0.00 0.00 -0.33 0.12 0.00 0.00 177.20 176.99 2wt8 h GLU 88 N 9.33 0.00 0.00 -0.67 3.07 -1.96 -1.99 114.58 122.36 2wt8 h GLU 88 Ca -0.48 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.38 2wt8 h GLU 88 Cb 1.25 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.16 2wt8 h GLU 88 CO 0.94 0.00 0.00 0.66 -1.40 0.00 0.00 179.01 179.21 2wt8 h SER 89 N 0.00 0.00 0.48 1.42 4.64 -1.95 -1.47 113.55 116.66 2wt8 h SER 89 Ca 0.01 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.33 2wt8 h SER 89 Cb 0.03 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.12 2wt8 h SER 89 CO -0.00 0.00 -0.09 0.18 -0.87 0.00 0.00 176.83 176.05 2wt8 n LEU 90 N -2.85 0.30 -3.12 5.97 4.77 -0.75 -4.23 117.00 117.09 2wt8 n LEU 90 Ca -0.00 0.12 -0.21 0.00 -0.03 0.00 0.00 56.01 55.89 2wt8 n LEU 90 Cb 0.20 -0.24 -0.03 0.00 -2.33 0.00 0.00 43.42 41.01 2wt8 n LEU 90 CO 0.22 0.06 -0.12 0.49 -1.33 0.00 0.00 177.39 176.71 2wt8 n PHE 91 N -1.12 1.33 -1.80 -1.77 3.72 -0.55 -5.07 117.46 112.19 2wt8 n PHE 91 Ca 0.13 -3.87 -0.41 0.00 -0.05 0.00 0.00 57.45 53.25 2wt8 n PHE 91 Cb 0.27 -0.44 -0.01 0.00 -0.94 0.00 0.00 39.48 38.37 2wt8 n PHE 91 CO 0.00 0.00 0.00 -1.25 -0.05 0.00 0.00 176.76 175.46 2wt8 s PRO 92 N -2.70 4.12 0.74 -1.08 0.04 -1.25 -1.75 135.00 133.12 2wt8 s PRO 92 Ca 0.42 2.56 -0.11 0.00 0.04 0.00 0.00 61.00 63.92 2wt8 s PRO 92 Cb 0.32 -2.99 0.03 0.00 0.04 0.00 0.00 34.50 31.90 2wt8 s PRO 92 CO -0.10 -0.56 1.09 0.00 0.04 0.00 0.00 177.00 177.47 2wt8 s ALA 93 N -0.70 2.58 0.08 8.56 0.00 -1.19 -4.18 121.76 126.90 2wt8 s ALA 93 Ca 0.57 -0.19 0.09 0.00 0.00 0.00 0.00 51.96 52.42 2wt8 s ALA 93 Cb -0.47 -3.09 -0.03 0.00 0.00 0.00 0.00 23.12 19.53 2wt8 s ALA 93 CO 0.57 -1.39 -0.24 0.00 0.00 0.00 0.00 175.76 174.70 2wt8 s ALA 94 N -3.20 2.09 0.00 0.00 0.00 -1.26 -4.94 121.76 114.44 2wt8 s ALA 94 Ca 0.59 -1.28 0.00 0.00 0.00 0.00 0.00 51.96 51.27 2wt8 s ALA 94 Cb -0.13 -0.37 0.00 0.00 0.00 0.00 0.00 23.12 22.62 2wt8 s ALA 94 CO 0.54 0.47 0.11 -1.71 0.00 0.00 0.00 175.76 175.17