#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wh5 h LYS 10 N 0.00 0.73 -0.12 3.69 1.57 -2.04 -0.50 116.57 119.90 2wh5 h LYS 10 Ca 0.00 -0.11 -0.09 0.00 -1.87 0.00 0.00 60.65 58.58 2wh5 h LYS 10 Cb 0.00 -0.13 -0.01 0.00 0.08 0.00 0.00 32.23 32.17 2wh5 h LYS 10 CO 0.00 0.62 -0.32 0.37 -0.57 0.00 0.00 179.45 179.55 2wh5 h GLN 11 N 0.72 0.23 -0.20 3.15 4.15 -2.02 -2.33 115.11 118.81 2wh5 h GLN 11 Ca 0.17 -0.09 -0.04 0.00 0.77 0.00 0.00 58.65 59.46 2wh5 h GLN 11 Cb 0.18 -0.01 -0.01 0.00 0.21 0.00 0.00 27.48 27.85 2wh5 h GLN 11 CO -0.01 0.53 -0.03 0.35 -1.93 0.00 0.00 178.83 177.74 2wh5 h PHE 12 N 0.20 0.41 -0.43 3.99 3.57 -1.70 -2.05 116.94 120.93 2wh5 h PHE 12 Ca 0.03 -0.08 0.05 0.00 3.53 0.00 0.00 57.97 61.50 2wh5 h PHE 12 Cb 0.67 -0.10 -0.02 0.00 2.79 0.00 0.00 35.95 39.29 2wh5 h PHE 12 CO 0.01 0.60 0.29 1.96 -2.23 0.00 0.00 178.31 178.93 2wh5 h GLN 13 N 0.11 0.36 0.14 1.11 4.20 -1.02 -0.66 115.11 119.35 2wh5 h GLN 13 Ca 0.05 -0.02 -0.01 0.00 0.06 0.00 0.00 58.65 58.74 2wh5 h GLN 13 Cb 0.45 -0.08 0.00 0.00 0.30 0.00 0.00 27.48 28.15 2wh5 h GLN 13 CO 0.02 0.24 -0.07 0.00 -0.67 0.00 0.00 178.83 178.35 2wh5 h ALA 14 N 1.77 -0.18 -0.94 3.87 0.00 -1.22 -1.76 119.26 120.80 2wh5 h ALA 14 Ca 0.18 -0.19 0.09 0.00 0.00 0.00 0.00 54.91 55.00 2wh5 h ALA 14 Cb 0.26 0.07 -0.07 0.00 0.00 0.00 0.00 17.79 18.05 2wh5 h ALA 14 CO -0.04 -0.42 0.60 0.00 0.00 0.00 0.00 179.25 179.39 2wh5 h ALA 15 N 0.23 1.56 -0.28 0.00 0.00 -1.09 -0.61 119.26 119.08 2wh5 h ALA 15 Ca -0.02 -0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.87 2wh5 h ALA 15 Cb 0.43 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 2wh5 h ALA 15 CO 0.03 0.25 0.11 0.28 0.00 0.00 0.00 179.25 179.93 2wh5 h VAL 16 N 0.97 1.18 -0.48 0.00 2.07 -0.97 -1.65 116.25 117.38 2wh5 h VAL 16 Ca 0.43 -0.55 -0.06 0.00 0.82 0.00 0.00 66.70 67.34 2wh5 h VAL 16 Cb 0.36 1.01 -0.02 0.00 -1.52 0.00 0.00 31.29 31.12 2wh5 h VAL 16 CO -0.19 0.19 0.04 0.28 0.02 0.00 0.00 177.57 177.91 2wh5 h SER 17 N 0.31 0.73 -0.15 0.57 0.02 -0.56 0.67 113.55 115.13 2wh5 h SER 17 Ca 0.09 -0.15 0.01 0.00 -0.84 0.00 0.00 61.79 60.90 2wh5 h SER 17 Cb 0.19 -0.19 -0.01 0.00 0.14 0.00 0.00 62.40 62.52 2wh5 h SER 17 CO -0.01 0.77 0.07 0.58 -1.14 0.00 0.00 176.83 177.10 2wh5 h VAL 18 N 0.73 1.00 -0.48 2.27 2.07 -0.90 -1.09 116.25 119.85 2wh5 h VAL 18 Ca 0.15 -0.06 0.00 0.00 0.82 0.00 0.00 66.70 67.62 2wh5 h VAL 18 Cb 0.38 0.83 -0.02 0.00 -1.52 0.00 0.00 31.29 30.96 2wh5 h VAL 18 CO 0.01 0.03 0.32 0.40 0.02 0.00 0.00 177.57 178.35 2wh5 h ILE 19 N 0.16 1.13 -0.56 4.57 1.08 -0.84 -1.48 117.51 121.57 2wh5 h ILE 19 Ca 0.06 -0.24 0.05 0.00 -0.39 0.00 0.00 64.86 64.34 2wh5 h ILE 19 Cb 0.01 0.42 -0.03 0.00 -3.07 0.00 0.00 36.82 34.15 2wh5 h ILE 19 CO -0.04 0.12 0.37 1.56 -0.69 0.00 0.00 178.15 179.48 2wh5 h GLN 20 N 0.65 0.56 -0.02 2.37 4.20 -0.65 -2.94 115.11 119.29 2wh5 h GLN 20 Ca 0.18 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.85 2wh5 h GLN 20 Cb -0.07 -0.13 0.00 0.00 0.30 0.00 0.00 27.48 27.59 2wh5 h GLN 20 CO -0.04 0.37 -0.11 0.09 -0.67 0.00 0.00 178.83 178.48 2wh5 n ASN 21 N -4.47 2.48 -4.76 1.46 3.02 -0.43 -4.93 115.26 107.63 2wh5 n ASN 21 Ca 0.07 -1.78 -0.41 0.00 -0.03 0.00 0.00 54.58 52.44 2wh5 n ASN 21 Cb 0.20 0.10 0.01 0.00 -0.61 0.00 0.00 39.78 39.47 2wh5 n ASN 21 CO 0.00 0.00 0.00 -0.11 -2.62 0.00 0.00 177.26 174.53 2wh5 n LEU 22 N 0.81 4.81 -4.58 3.41 7.94 -0.60 -4.94 117.00 123.85 2wh5 n LEU 22 Ca 0.14 1.17 -0.46 0.00 -1.11 0.00 0.00 56.01 55.75 2wh5 n LEU 22 Cb 0.52 -1.60 -0.02 0.00 0.53 0.00 0.00 43.42 42.86 2wh5 n LEU 22 CO 0.18 -0.08 0.60 -2.65 -1.11 0.00 0.00 177.39 174.34 2wh5 n PRO 23 N 0.13 1.29 -0.02 1.96 -0.02 -1.26 -4.92 135.00 132.15 2wh5 n PRO 23 Ca 0.04 0.45 -0.09 0.00 -2.02 0.00 0.00 63.50 61.88 2wh5 n PRO 23 Cb 0.40 -1.85 -0.03 0.00 -0.02 0.00 0.00 33.50 32.00 2wh5 n PRO 23 CO 0.00 0.00 0.00 1.57 1.98 0.00 0.00 175.50 179.05 2wh5 h LYS 24 N 2.36 -0.07 -6.01 -0.52 -0.00 -1.96 -3.44 116.57 106.93 2wh5 h LYS 24 Ca -0.40 0.00 -0.62 0.00 -0.00 0.00 0.00 60.65 59.64 2wh5 h LYS 24 Cb 1.34 0.02 -0.14 0.00 -0.00 0.00 0.00 32.23 33.45 2wh5 h LYS 24 CO 0.63 -0.05 -0.70 -0.80 -0.00 0.00 0.00 179.45 178.53 2wh5 s ASN 25 N -5.14 3.70 0.00 7.07 -0.87 -1.26 -5.14 114.94 113.29 2wh5 s ASN 25 Ca -0.14 -1.15 0.00 0.00 -1.57 0.00 0.00 52.86 50.00 2wh5 s ASN 25 Cb 0.10 -0.34 0.00 0.00 -0.02 0.00 0.00 41.25 40.99 2wh5 s ASN 25 CO 0.68 -0.14 0.00 0.61 -2.57 0.00 0.00 177.10 175.68 2wh5 n GLY 26 N -0.75 -1.30 0.45 0.66 0.00 -1.26 -4.98 105.19 98.01 2wh5 n GLY 26 Ca -0.05 -1.03 0.27 0.00 0.00 0.00 0.00 46.02 45.20 2wh5 n GLY 26 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 2wh5 h SER 27 N 0.00 0.19 -2.91 1.61 0.87 -2.01 -3.40 113.55 107.90 2wh5 h SER 27 Ca 0.00 0.03 -0.66 0.00 -1.23 0.00 0.00 61.79 59.93 2wh5 h SER 27 Cb 0.00 -0.00 -0.10 0.00 -0.44 0.00 0.00 62.40 61.86 2wh5 h SER 27 CO 0.00 0.05 -0.52 -0.47 -0.53 0.00 0.00 176.83 175.36 2wh5 s TYR 28 N -5.19 3.45 -0.37 2.24 5.04 -1.26 -5.07 117.35 116.20 2wh5 s TYR 28 Ca -0.07 0.39 0.03 0.00 -2.44 0.00 0.00 57.07 54.99 2wh5 s TYR 28 Cb 0.23 -1.94 0.11 0.00 0.35 0.00 0.00 41.96 40.71 2wh5 s TYR 28 CO 0.79 0.59 0.10 -0.98 -1.34 0.00 0.00 175.55 174.70 2wh5 s ARG 29 N -0.75 1.42 0.64 4.97 1.70 -1.26 -5.01 118.95 120.65 2wh5 s ARG 29 Ca 0.13 -1.87 -0.18 0.00 -0.47 0.00 0.00 55.73 53.34 2wh5 s ARG 29 Cb -0.12 -2.98 -0.02 0.00 -0.57 0.00 0.00 34.95 31.26 2wh5 s ARG 29 CO 0.03 -0.99 1.15 -2.30 -1.08 0.00 0.00 175.30 172.11 2wh5 n PRO 30 N 4.13 0.98 -2.49 3.89 -0.02 -1.26 -4.98 135.00 135.26 2wh5 n PRO 30 Ca 0.03 0.39 -0.33 0.00 -2.02 0.00 0.00 63.50 61.58 2wh5 n PRO 30 Cb 0.40 -2.37 -0.04 0.00 -0.02 0.00 0.00 33.50 31.47 2wh5 n PRO 30 CO 0.00 0.00 0.00 -1.54 1.98 0.00 0.00 175.50 175.94 2wh5 s SER 31 N -1.35 6.58 0.21 2.55 1.04 -1.26 -4.89 113.70 116.58 2wh5 s SER 31 Ca 0.80 1.67 -0.13 0.00 0.48 0.00 0.00 55.95 58.77 2wh5 s SER 31 Cb -0.39 -2.53 0.24 0.00 0.10 0.00 0.00 66.02 63.45 2wh5 s SER 31 CO 0.43 -0.61 1.64 1.88 0.98 0.00 0.00 173.24 177.56 2wh5 h TYR 32 N 1.20 -0.23 -0.33 5.02 0.05 -1.99 0.85 116.97 121.54 2wh5 h TYR 32 Ca -0.48 0.05 0.07 0.00 0.05 0.00 0.00 58.73 58.43 2wh5 h TYR 32 Cb 1.19 0.19 -0.08 0.00 1.01 0.00 0.00 36.73 39.04 2wh5 h TYR 32 CO 0.62 -0.23 -0.28 1.49 -1.05 0.00 0.00 178.16 178.71 2wh5 h GLU 33 N 0.03 -0.23 -0.30 4.88 4.81 -1.99 0.10 114.58 121.89 2wh5 h GLU 33 Ca 0.30 0.02 0.04 0.00 -0.13 0.00 0.00 59.36 59.59 2wh5 h GLU 33 Cb 0.47 0.05 -0.04 0.00 0.63 0.00 0.00 28.75 29.86 2wh5 h GLU 33 CO -0.59 -0.16 0.04 0.93 -0.73 0.00 0.00 179.01 178.51 2wh5 h GLU 34 N -0.24 0.14 -0.61 1.92 5.08 -1.44 0.44 114.58 119.88 2wh5 h GLU 34 Ca 0.16 -0.01 0.08 0.00 -1.00 0.00 0.00 59.36 58.59 2wh5 h GLU 34 Cb 0.50 -0.03 -0.06 0.00 0.50 0.00 0.00 28.75 29.65 2wh5 h GLU 34 CO -0.47 0.09 0.28 0.52 -1.00 0.00 0.00 179.01 178.43 2wh5 h MET 35 N 0.14 0.49 -0.47 2.33 2.86 -0.33 -1.96 114.93 117.98 2wh5 h MET 35 Ca 0.14 -0.03 -0.10 0.00 -2.06 0.00 0.00 59.70 57.65 2wh5 h MET 35 Cb 0.16 -0.11 -0.02 0.00 0.06 0.00 0.00 31.60 31.69 2wh5 h MET 35 CO -0.20 0.32 -0.10 -0.07 1.06 0.00 0.00 176.91 177.92 2wh5 h LEU 36 N 0.50 0.85 0.12 1.22 3.38 -0.08 -1.01 115.31 120.29 2wh5 h LEU 36 Ca 0.29 -0.26 -0.01 0.00 0.09 0.00 0.00 57.88 58.00 2wh5 h LEU 36 Cb 0.29 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 40.81 2wh5 h LEU 36 CO -0.24 0.97 -0.06 0.03 0.09 0.00 0.00 178.44 179.23 2wh5 h ARG 37 N 0.77 -0.16 -0.81 1.13 2.47 -0.59 0.20 114.38 117.39 2wh5 h ARG 37 Ca 0.13 0.01 -0.03 0.00 -1.26 0.00 0.00 59.98 58.83 2wh5 h ARG 37 Cb 0.61 0.04 -0.04 0.00 -1.65 0.00 0.00 29.97 28.93 2wh5 h ARG 37 CO 0.04 -0.02 0.37 0.74 0.56 0.00 0.00 179.97 181.67 2wh5 h PHE 38 N -0.27 1.18 -0.14 3.04 0.04 -1.32 -1.55 116.94 117.92 2wh5 h PHE 38 Ca -0.02 -0.07 -0.01 0.00 2.80 0.00 0.00 57.97 60.67 2wh5 h PHE 38 Cb 0.22 -0.36 -0.01 0.00 2.20 0.00 0.00 35.95 38.00 2wh5 h PHE 38 CO -0.04 0.87 0.03 -0.92 -0.60 0.00 0.00 178.31 177.65 2wh5 h TYR 39 N 1.15 0.23 -0.35 -0.55 3.20 -0.98 -1.29 116.97 118.39 2wh5 h TYR 39 Ca 0.28 -0.03 -0.16 0.00 3.14 0.00 0.00 58.73 61.96 2wh5 h TYR 39 Cb 0.14 -0.06 -0.00 0.00 1.54 0.00 0.00 36.73 38.34 2wh5 h TYR 39 CO 0.01 0.37 -0.42 0.66 -1.64 0.00 0.00 178.16 177.14 2wh5 h SER 40 N 0.02 0.97 -0.89 -2.11 4.64 -0.45 -1.48 113.55 114.25 2wh5 h SER 40 Ca 0.04 -0.49 -0.02 0.00 -0.47 0.00 0.00 61.79 60.85 2wh5 h SER 40 Cb 0.25 -0.27 -0.04 0.00 -0.31 0.00 0.00 62.40 62.03 2wh5 h SER 40 CO 0.00 1.26 0.47 1.88 -0.87 0.00 0.00 176.83 179.57 2wh5 h TYR 41 N 0.70 1.24 -0.45 4.77 0.05 -1.31 -1.01 116.97 120.95 2wh5 h TYR 41 Ca 0.05 -0.04 -0.01 0.00 0.05 0.00 0.00 58.73 58.77 2wh5 h TYR 41 Cb 1.02 -0.39 -0.02 0.00 1.01 0.00 0.00 36.73 38.34 2wh5 h TYR 41 CO 0.07 0.87 0.23 -0.92 -1.05 0.00 0.00 178.16 177.36 2wh5 h TYR 42 N 1.25 0.65 -0.11 4.88 3.20 -0.89 0.30 116.97 126.25 2wh5 h TYR 42 Ca 0.31 -0.03 -0.02 0.00 3.14 0.00 0.00 58.73 62.14 2wh5 h TYR 42 Cb 0.06 -0.20 -0.00 0.00 1.54 0.00 0.00 36.73 38.12 2wh5 h TYR 42 CO 0.01 0.51 0.01 0.87 -1.64 0.00 0.00 178.16 177.92 2wh5 h LYS 43 N 0.59 0.19 -0.81 1.82 1.79 -1.16 -0.87 116.57 118.12 2wh5 h LYS 43 Ca 0.16 -0.06 0.06 0.00 -2.18 0.00 0.00 60.65 58.63 2wh5 h LYS 43 Cb 0.10 -0.02 -0.05 0.00 -1.58 0.00 0.00 32.23 30.68 2wh5 h LYS 43 CO -0.02 0.43 0.53 0.37 -1.08 0.00 0.00 179.45 179.68 2wh5 h GLN 44 N -0.07 0.88 -0.38 3.15 5.75 -1.01 0.31 115.11 123.75 2wh5 h GLN 44 Ca 0.03 -0.05 -0.14 0.00 -0.15 0.00 0.00 58.65 58.34 2wh5 h GLN 44 Cb 0.34 -0.20 -0.01 0.00 1.07 0.00 0.00 27.48 28.68 2wh5 h GLN 44 CO 0.00 0.59 -0.32 0.00 -2.65 0.00 0.00 178.83 176.45 2wh5 h ALA 45 N 1.55 0.55 0.05 3.38 0.00 -0.08 -2.81 119.26 121.90 2wh5 h ALA 45 Ca 0.35 -0.42 -0.31 0.00 0.00 0.00 0.00 54.91 54.52 2wh5 h ALA 45 Cb 0.19 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 17.83 2wh5 h ALA 45 CO -0.12 0.60 -1.70 0.25 0.00 0.00 0.00 179.25 178.28 2wh5 n THR 46 N -4.14 1.63 0.56 0.00 -2.24 -0.36 -4.62 114.28 105.11 2wh5 n THR 46 Ca -0.02 -0.32 0.07 0.00 -2.27 0.00 0.00 64.05 61.50 2wh5 n THR 46 Cb 0.50 -1.88 0.05 0.00 -2.10 0.00 0.00 70.33 66.90 2wh5 n THR 46 CO 0.00 0.00 0.00 0.23 -0.57 0.00 0.00 175.07 174.73 2wh5 n MET 47 N -4.00 0.87 0.00 -0.78 2.81 0.11 -5.09 117.12 111.04 2wh5 n MET 47 Ca -0.35 -1.29 0.00 0.00 -1.81 0.00 0.00 57.70 54.26 2wh5 n MET 47 Cb 0.85 -1.26 0.00 0.00 -0.71 0.00 0.00 33.22 32.11 2wh5 n MET 47 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 2wh5 n GLY 48 N 0.76 -1.25 3.65 3.03 0.00 -1.06 -4.89 105.19 105.43 2wh5 n GLY 48 Ca 0.08 -1.22 -0.38 0.00 0.00 0.00 0.00 46.02 44.49 2wh5 n GLY 48 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 2wh5 n PRO 49 N -0.37 1.11 -2.35 1.61 -0.02 -1.26 -4.18 135.00 129.53 2wh5 n PRO 49 Ca 0.00 0.42 -0.43 0.00 -2.02 0.00 0.00 63.50 61.47 2wh5 n PRO 49 Cb 0.00 -2.27 -0.02 0.00 -0.02 0.00 0.00 33.50 31.19 2wh5 n PRO 49 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2wh5 n LEU 51 N 8.03 0.82 -4.82 0.00 4.77 -1.26 -4.92 117.00 119.62 2wh5 n LEU 51 Ca 0.16 -0.82 -0.31 0.00 -0.03 0.00 0.00 56.01 55.01 2wh5 n LEU 51 Cb 0.47 0.00 0.06 0.00 -2.33 0.00 0.00 43.42 41.62 2wh5 n LEU 51 CO 0.65 0.20 0.71 0.68 -1.33 0.00 0.00 177.39 178.30 2wh5 s VAL 52 N -0.30 3.75 0.99 4.08 -7.23 -1.26 -5.02 120.40 115.41 2wh5 s VAL 52 Ca 0.00 0.57 -0.11 0.00 -1.81 0.00 0.00 61.98 60.63 2wh5 s VAL 52 Cb 0.00 -3.31 0.17 0.00 0.56 0.00 0.00 36.38 33.80 2wh5 s VAL 52 CO 0.00 -0.74 1.02 -2.65 -0.31 0.00 0.00 175.10 172.42 2wh5 n PRO 53 N -3.22 -0.96 -5.13 4.82 -0.02 -1.26 -5.02 135.00 124.21 2wh5 n PRO 53 Ca 0.07 -0.22 -0.32 0.00 -2.02 0.00 0.00 63.50 61.01 2wh5 n PRO 53 Cb 0.54 -2.27 -0.16 0.00 -0.02 0.00 0.00 33.50 31.60 2wh5 n PRO 53 CO 0.00 0.00 0.00 0.50 1.98 0.00 0.00 175.50 177.98 2wh5 s ARG 54 N -4.47 2.87 0.84 -0.52 3.52 -1.26 -5.08 118.95 114.85 2wh5 s ARG 54 Ca 0.66 -0.84 -0.12 0.00 -0.13 0.00 0.00 55.73 55.30 2wh5 s ARG 54 Cb -0.23 -2.31 0.10 0.00 -1.56 0.00 0.00 34.95 30.95 2wh5 s ARG 54 CO 0.61 0.30 1.19 -2.14 -0.81 0.00 0.00 175.30 174.45 2wh5 s PRO 55 N 0.05 1.45 0.00 5.12 0.02 -1.26 -5.05 135.00 135.33 2wh5 s PRO 55 Ca -0.09 1.71 0.00 0.00 0.02 0.00 0.00 61.00 62.64 2wh5 s PRO 55 Cb -0.15 -1.76 0.00 0.00 0.02 0.00 0.00 34.50 32.61 2wh5 s PRO 55 CO 0.06 -2.34 0.00 0.41 -0.33 0.00 0.00 177.00 174.79 2wh5 n GLY 56 N 0.43 0.38 0.22 0.52 0.00 -1.26 -4.70 105.19 100.79 2wh5 n GLY 56 Ca 0.13 -1.82 -0.03 0.00 0.00 0.00 0.00 46.02 44.30 2wh5 n GLY 56 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 2wh5 h PHE 57 N -0.09 0.51 0.00 1.61 3.57 -2.02 -2.53 116.94 118.00 2wh5 h PHE 57 Ca 0.00 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.52 2wh5 h PHE 57 Cb 0.00 -0.15 0.00 0.00 2.79 0.00 0.00 35.95 38.59 2wh5 h PHE 57 CO 0.00 0.23 0.00 0.91 -2.23 0.00 0.00 178.31 177.22 2wh5 n TRP 58 N -4.88 0.00 -3.12 0.41 7.02 -1.26 -3.71 117.44 111.91 2wh5 n TRP 58 Ca 0.06 0.00 -0.23 0.00 -1.02 0.00 0.00 57.50 56.31 2wh5 n TRP 58 Cb 0.17 0.00 -0.04 0.00 -2.42 0.00 0.00 31.31 29.01 2wh5 n TRP 58 CO 0.00 0.00 0.00 -3.47 -2.02 0.00 0.00 177.69 172.20 2wh5 n ASP 59 N -0.69 2.48 -0.29 -0.99 -0.08 -0.95 -4.97 116.55 111.06 2wh5 n ASP 59 Ca 0.06 -3.28 0.08 0.00 -1.51 0.00 0.00 54.79 50.14 2wh5 n ASP 59 Cb 0.03 -0.60 0.24 0.00 2.34 0.00 0.00 41.12 43.12 2wh5 n ASP 59 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 2wh5 h PRO 60 N 3.23 0.48 -0.55 -0.67 0.11 -1.75 -1.22 132.00 131.64 2wh5 h PRO 60 Ca 0.12 -0.03 -0.08 0.00 0.11 0.00 0.00 66.00 66.12 2wh5 h PRO 60 Cb 0.75 -0.11 -0.02 0.00 0.11 0.00 0.00 31.00 31.73 2wh5 h PRO 60 CO 0.65 0.32 0.02 0.82 -0.21 0.00 0.00 178.00 179.61 2wh5 h ILE 61 N 0.50 1.26 -0.43 4.15 2.04 -1.94 -0.77 117.51 122.31 2wh5 h ILE 61 Ca 0.48 -1.08 0.09 0.00 1.00 0.00 0.00 64.86 65.35 2wh5 h ILE 61 Cb 0.77 0.87 -0.09 0.00 -0.74 0.00 0.00 36.82 37.63 2wh5 h ILE 61 CO -0.43 0.39 -0.21 1.23 0.00 0.00 0.00 178.15 179.13 2wh5 h GLY 62 N 0.83 0.09 1.02 5.37 0.00 -1.66 0.98 103.07 109.70 2wh5 h GLY 62 Ca 0.16 0.27 -0.01 0.00 0.00 0.00 0.00 47.33 47.75 2wh5 h GLY 62 CO 0.02 -0.20 0.49 3.21 0.00 0.00 0.00 176.54 180.07 2wh5 h ARG 63 N -0.12 1.15 -0.15 4.80 3.08 -0.85 0.00 114.38 122.29 2wh5 h ARG 63 Ca 0.21 -0.11 -0.02 0.00 0.07 0.00 0.00 59.98 60.13 2wh5 h ARG 63 Cb 0.44 -0.24 -0.01 0.00 0.08 0.00 0.00 29.97 30.25 2wh5 h ARG 63 CO -0.51 0.82 0.04 1.88 -1.07 0.00 0.00 179.97 181.13 2wh5 h TYR 64 N 1.16 0.26 -0.38 3.04 0.05 -0.70 0.41 116.97 120.81 2wh5 h TYR 64 Ca 0.30 -0.03 0.02 0.00 0.05 0.00 0.00 58.73 59.07 2wh5 h TYR 64 Cb -0.02 -0.07 -0.03 0.00 1.01 0.00 0.00 36.73 37.61 2wh5 h TYR 64 CO -0.00 0.39 0.21 0.87 -1.05 0.00 0.00 178.16 178.58 2wh5 h LYS 65 N 0.05 0.41 0.13 4.88 1.57 -0.57 -0.94 116.57 122.09 2wh5 h LYS 65 Ca 0.05 -0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 58.80 2wh5 h LYS 65 Cb 0.27 -0.09 0.00 0.00 0.08 0.00 0.00 32.23 32.48 2wh5 h LYS 65 CO 0.00 0.27 -0.06 2.35 -0.57 0.00 0.00 179.45 181.44 2wh5 h TRP 66 N 0.43 -0.16 -0.81 -1.35 7.01 -0.78 -0.91 115.95 119.38 2wh5 h TRP 66 Ca 0.16 -0.00 0.06 0.00 2.11 0.00 0.00 58.89 61.21 2wh5 h TRP 66 Cb 0.04 0.05 -0.05 0.00 -2.10 0.00 0.00 29.16 27.10 2wh5 h TRP 66 CO -0.09 -0.09 0.53 -0.44 -2.79 0.00 0.00 178.44 175.56 2wh5 h ASP 67 N -0.17 0.79 -0.15 2.65 3.32 0.04 0.30 116.42 123.20 2wh5 h ASP 67 Ca -0.02 0.00 -0.14 0.00 0.02 0.00 0.00 57.03 56.90 2wh5 h ASP 67 Cb 0.13 -0.17 0.00 0.00 0.22 0.00 0.00 39.33 39.52 2wh5 h ASP 67 CO 0.03 0.51 -0.45 0.00 -1.72 0.00 0.00 179.24 177.61 2wh5 h ALA 68 N 1.56 0.25 -0.20 3.45 0.00 -0.78 -1.06 119.26 122.48 2wh5 h ALA 68 Ca 0.35 -0.48 -0.02 0.00 0.00 0.00 0.00 54.91 54.75 2wh5 h ALA 68 Cb 0.21 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 2wh5 h ALA 68 CO -0.12 0.39 0.03 2.35 0.00 0.00 0.00 179.25 181.90 2wh5 h TRP 69 N 0.20 0.35 -0.27 0.00 7.01 -0.76 -2.74 115.95 119.73 2wh5 h TRP 69 Ca -0.01 -0.05 0.04 0.00 2.11 0.00 0.00 58.89 60.97 2wh5 h TRP 69 Cb 1.07 -0.10 -0.01 0.00 -2.10 0.00 0.00 29.16 28.02 2wh5 h TRP 69 CO 0.10 0.48 0.19 -0.97 -2.79 0.00 0.00 178.44 175.44 2wh5 h ASN 70 N 0.13 0.18 0.28 2.65 -1.24 -0.38 -2.22 115.58 114.98 2wh5 h ASN 70 Ca 0.06 -0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.07 2wh5 h ASN 70 Cb 0.31 -0.04 0.00 0.00 0.73 0.00 0.00 38.32 39.32 2wh5 h ASN 70 CO 0.00 0.13 0.00 0.77 -1.29 0.00 0.00 177.43 177.04 2wh5 h SER 71 N 0.21 0.00 0.45 1.15 4.64 -0.86 -1.82 113.55 117.32 2wh5 h SER 71 Ca 0.12 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.44 2wh5 h SER 71 Cb 0.20 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.29 2wh5 h SER 71 CO -0.02 0.00 -0.19 0.18 -0.87 0.00 0.00 176.83 175.92 2wh5 n LEU 72 N -2.45 0.51 0.00 5.97 4.77 -0.83 -4.99 117.00 119.98 2wh5 n LEU 72 Ca -0.01 0.02 0.00 0.00 -0.03 0.00 0.00 56.01 56.00 2wh5 n LEU 72 Cb 0.11 -0.23 0.00 0.00 -2.33 0.00 0.00 43.42 40.98 2wh5 n LEU 72 CO 0.15 0.10 0.00 0.61 -1.33 0.00 0.00 177.39 176.93 2wh5 n GLY 73 N 1.36 3.83 1.69 -0.72 0.00 -0.69 -2.22 105.19 108.45 2wh5 n GLY 73 Ca 0.11 -0.03 0.09 0.00 0.00 0.00 0.00 46.02 46.19 2wh5 n GLY 73 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2wh5 n LYS 74 N 14.00 4.09 -1.50 1.61 4.76 -1.26 -4.52 118.16 135.34 2wh5 n LYS 74 Ca 0.00 -2.95 -0.54 0.00 -2.87 0.00 0.00 58.31 51.95 2wh5 n LYS 74 Cb 0.00 -2.01 -0.06 0.00 -1.84 0.00 0.00 35.03 31.12 2wh5 n LYS 74 CO 0.00 0.00 0.00 -0.12 -1.37 0.00 0.00 177.40 175.91 2wh5 n MET 75 N 1.00 0.35 -1.55 1.97 0.00 -0.94 -4.89 117.12 113.06 2wh5 n MET 75 Ca 0.26 0.12 -0.32 0.00 -0.00 0.00 0.00 57.70 57.77 2wh5 n MET 75 Cb 0.98 -1.52 0.07 0.00 0.00 0.00 0.00 33.22 32.75 2wh5 n MET 75 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 175.97 174.43 2wh5 s SER 76 N -0.20 4.84 0.19 6.12 1.04 -1.26 -4.71 113.70 119.72 2wh5 s SER 76 Ca 0.80 1.94 -0.12 0.00 0.48 0.00 0.00 55.95 59.05 2wh5 s SER 76 Cb -1.07 -2.54 0.20 0.00 0.10 0.00 0.00 66.02 62.70 2wh5 s SER 76 CO 0.55 -1.81 1.74 0.03 0.98 0.00 0.00 173.24 174.72 2wh5 h ARG 77 N -0.44 0.31 -0.17 4.02 3.08 -1.87 -0.29 114.38 119.02 2wh5 h ARG 77 Ca -0.45 -0.02 -0.08 0.00 0.07 0.00 0.00 59.98 59.50 2wh5 h ARG 77 Cb 1.24 -0.07 -0.01 0.00 0.08 0.00 0.00 29.97 31.21 2wh5 h ARG 77 CO 0.53 0.21 -0.25 0.93 -1.07 0.00 0.00 179.97 180.32 2wh5 h GLU 78 N 0.32 0.32 -0.21 0.04 5.08 -1.93 -1.35 114.58 116.86 2wh5 h GLU 78 Ca 0.25 -0.11 -0.14 0.00 -1.00 0.00 0.00 59.36 58.37 2wh5 h GLU 78 Cb 0.30 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.53 2wh5 h GLU 78 CO -0.28 0.55 -0.41 1.49 -1.00 0.00 0.00 179.01 179.36 2wh5 h GLU 79 N 0.28 0.64 -0.33 2.33 4.81 -1.77 -2.46 114.58 118.09 2wh5 h GLU 79 Ca 0.05 -0.41 -0.00 0.00 -0.13 0.00 0.00 59.36 58.86 2wh5 h GLU 79 Cb 0.59 0.05 -0.02 0.00 0.63 0.00 0.00 28.75 30.01 2wh5 h GLU 79 CO 0.04 1.03 0.18 0.00 -0.73 0.00 0.00 179.01 179.53 2wh5 h ALA 80 N 0.61 1.71 0.21 2.92 0.00 -0.67 0.16 119.26 124.19 2wh5 h ALA 80 Ca 0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.86 2wh5 h ALA 80 Cb 1.01 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.66 2wh5 h ALA 80 CO 0.09 0.25 -0.10 0.52 0.00 0.00 0.00 179.25 180.01 2wh5 h MET 81 N 0.45 -0.28 -0.66 0.00 2.86 -1.13 -0.39 114.93 115.79 2wh5 h MET 81 Ca 0.12 0.02 0.13 0.00 -2.06 0.00 0.00 59.70 57.91 2wh5 h MET 81 Cb 0.01 0.06 -0.10 0.00 0.06 0.00 0.00 31.60 31.63 2wh5 h MET 81 CO -0.02 0.02 0.15 1.03 1.06 0.00 0.00 176.91 179.15 2wh5 h SER 82 N -0.58 0.01 -0.22 1.22 0.87 -1.17 -1.11 113.55 112.56 2wh5 h SER 82 Ca -0.03 0.12 -0.12 0.00 -1.23 0.00 0.00 61.79 60.53 2wh5 h SER 82 Cb 0.43 0.17 -0.01 0.00 -0.44 0.00 0.00 62.40 62.54 2wh5 h SER 82 CO 0.05 -0.00 -0.29 0.00 -0.53 0.00 0.00 176.83 176.05 2wh5 h ALA 83 N 1.53 0.85 -0.62 6.23 0.00 -0.83 -1.65 119.26 124.76 2wh5 h ALA 83 Ca 0.35 -0.40 0.06 0.00 0.00 0.00 0.00 54.91 54.93 2wh5 h ALA 83 Cb 0.55 -0.13 -0.06 0.00 0.00 0.00 0.00 17.79 18.15 2wh5 h ALA 83 CO -0.44 0.64 0.32 -0.92 0.00 0.00 0.00 179.25 178.85 2wh5 h TYR 84 N 0.61 0.59 -0.25 0.00 5.03 0.09 -0.48 116.97 122.57 2wh5 h TYR 84 Ca 0.07 0.02 -0.11 0.00 2.58 0.00 0.00 58.73 61.30 2wh5 h TYR 84 Cb 0.80 -0.17 -0.00 0.00 1.55 0.00 0.00 36.73 38.91 2wh5 h TYR 84 CO 0.04 0.26 -0.26 0.82 -1.32 0.00 0.00 178.16 177.70 2wh5 h ILE 85 N 0.60 1.31 -0.58 1.81 2.04 -0.94 -1.60 117.51 120.15 2wh5 h ILE 85 Ca 0.29 -1.43 0.11 0.00 1.00 0.00 0.00 64.86 64.83 2wh5 h ILE 85 Cb 0.21 1.66 -0.03 0.00 -0.74 0.00 0.00 36.82 37.92 2wh5 h ILE 85 CO -0.20 0.45 0.40 0.74 0.00 0.00 0.00 178.15 179.54 2wh5 h THR 86 N 0.34 0.85 0.00 -0.27 2.02 -1.07 -0.93 112.91 113.85 2wh5 h THR 86 Ca 0.04 -0.10 -0.20 0.00 0.77 0.00 0.00 66.41 66.92 2wh5 h THR 86 Cb 0.83 0.52 -0.03 0.00 -1.74 0.00 0.00 68.15 67.73 2wh5 h THR 86 CO 0.06 0.06 -0.94 -0.08 0.37 0.00 0.00 175.52 174.99 2wh5 h GLU 87 N 0.30 0.00 -0.29 6.66 4.57 -0.67 -1.26 114.58 123.89 2wh5 h GLU 87 Ca 0.27 -0.00 -0.16 0.00 -1.18 0.00 0.00 59.36 58.30 2wh5 h GLU 87 Cb 0.67 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.25 2wh5 h GLU 87 CO -0.06 0.94 -0.45 1.98 -1.18 0.00 0.00 179.01 180.24 2wh5 h MET 88 N 0.00 0.74 -0.23 1.92 4.05 -0.28 -2.33 114.93 118.80 2wh5 h MET 88 Ca -0.01 -0.41 -0.03 0.00 -0.28 0.00 0.00 59.70 58.97 2wh5 h MET 88 Cb 1.66 0.03 -0.01 0.00 -0.80 0.00 0.00 31.60 32.48 2wh5 h MET 88 CO 0.12 1.03 0.02 0.87 0.23 0.00 0.00 176.91 179.18 2wh5 h LYS 89 N 0.59 0.39 -0.77 0.39 1.57 -1.18 -1.41 116.57 116.15 2wh5 h LYS 89 Ca 0.04 -0.11 0.11 0.00 -1.87 0.00 0.00 60.65 58.82 2wh5 h LYS 89 Cb 1.01 -0.04 -0.08 0.00 0.08 0.00 0.00 32.23 33.20 2wh5 h LYS 89 CO 0.10 0.55 0.39 1.25 -0.57 0.00 0.00 179.45 181.17 2wh5 h LEU 90 N 0.18 0.49 0.10 2.94 5.85 -1.11 0.22 115.31 123.97 2wh5 h LEU 90 Ca 0.07 0.07 -0.27 0.00 0.84 0.00 0.00 57.88 58.59 2wh5 h LEU 90 Cb 0.36 -0.01 0.03 0.00 0.37 0.00 0.00 40.66 41.41 2wh5 h LEU 90 CO 0.01 0.25 -1.12 0.58 -0.34 0.00 0.00 178.44 177.82 2wh5 h VAL 91 N 0.62 1.32 -0.59 1.05 2.07 -1.31 -2.30 116.25 117.11 2wh5 h VAL 91 Ca 0.40 -2.41 0.01 0.00 0.82 0.00 0.00 66.70 65.52 2wh5 h VAL 91 Cb 0.48 2.72 -0.03 0.00 -1.52 0.00 0.00 31.29 32.93 2wh5 h VAL 91 CO -0.31 0.73 0.39 0.00 0.02 0.00 0.00 177.57 178.39 2wh5 h ALA 92 N 0.27 0.75 -0.80 1.67 0.00 -0.92 -1.85 119.26 118.37 2wh5 h ALA 92 Ca -0.17 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.69 2wh5 h ALA 92 Cb 1.81 -0.23 -0.04 0.00 0.00 0.00 0.00 17.79 19.33 2wh5 h ALA 92 CO 0.22 0.17 0.47 0.37 0.00 0.00 0.00 179.25 180.47 2wh5 h GLN 93 N 0.79 1.10 0.61 0.00 5.75 -0.52 -0.39 115.11 122.44 2wh5 h GLN 93 Ca 0.22 -0.11 -0.03 0.00 -0.15 0.00 0.00 58.65 58.58 2wh5 h GLN 93 Cb -0.08 -0.23 0.01 0.00 1.07 0.00 0.00 27.48 28.25 2wh5 h GLN 93 CO -0.05 0.78 -0.29 -0.22 -2.65 0.00 0.00 178.83 176.40 2wh5 h LYS 94 N 1.11 -0.79 -0.85 1.69 3.64 -1.06 -2.93 116.57 117.38 2wh5 h LYS 94 Ca 0.29 0.05 0.16 0.00 -1.27 0.00 0.00 60.65 59.88 2wh5 h LYS 94 Cb -0.02 0.18 -0.10 0.00 -0.41 0.00 0.00 32.23 31.88 2wh5 h LYS 94 CO -0.05 -0.48 0.42 0.28 -2.27 0.00 0.00 179.45 177.35 2wh5 h VAL 95 N -0.97 0.68 -0.36 2.00 2.07 -1.04 0.31 116.25 118.94 2wh5 h VAL 95 Ca -0.08 -0.20 0.11 0.00 0.82 0.00 0.00 66.70 67.34 2wh5 h VAL 95 Cb 0.67 0.06 -0.01 0.00 -1.52 0.00 0.00 31.29 30.48 2wh5 h VAL 95 CO 0.14 0.11 0.30 0.40 0.02 0.00 0.00 177.57 178.53 2wh5 h ILE 96 N 0.58 0.66 -3.60 4.57 2.04 -0.91 -3.38 117.51 117.46 2wh5 h ILE 96 Ca 0.48 0.00 -0.62 0.00 1.00 0.00 0.00 64.86 65.71 2wh5 h ILE 96 Cb 0.72 0.78 -0.16 0.00 -0.74 0.00 0.00 36.82 37.43 2wh5 h ILE 96 CO -0.39 0.00 -0.52 -1.81 0.00 0.00 0.00 178.15 175.43 2wh5 s ASP 97 N -6.10 5.99 0.00 1.72 -0.00 0.10 -5.10 116.67 113.27 2wh5 s ASP 97 Ca -0.05 0.07 0.00 0.00 -0.00 0.00 0.00 52.55 52.57 2wh5 s ASP 97 Cb 0.18 -2.08 0.00 0.00 -0.00 0.00 0.00 42.92 41.02 2wh5 s ASP 97 CO 0.66 0.05 0.00 0.35 -0.00 0.00 0.00 175.17 176.23