#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 0.18 0.00 3.69 1.79 -2.02 -1.96 116.57 118.25 2wh5 h LYS 10 Ca 0.00 -0.18 -0.03 0.00 -2.18 0.00 0.00 60.65 58.26 2wh5 h LYS 10 Cb 0.00 0.05 -0.00 0.00 -1.58 0.00 0.00 32.23 30.69 2wh5 h LYS 10 CO 0.00 0.90 -0.13 -0.56 -1.08 0.00 0.00 179.45 178.57 2wh5 h GLN 11 N 0.11 0.00 0.17 3.15 -0.00 -2.01 -2.82 115.11 113.71 2wh5 h GLN 11 Ca -0.03 0.00 -0.01 0.00 -0.00 0.00 0.00 58.65 58.61 2wh5 h GLN 11 Cb 1.42 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 28.90 2wh5 h GLN 11 CO 0.12 0.13 -0.08 0.35 -0.00 0.00 0.00 178.83 179.35 2wh5 h PHE 12 N 0.00 -0.21 -0.91 0.06 3.57 -1.70 0.58 116.94 118.34 2wh5 h PHE 12 Ca -0.00 -0.00 0.15 0.00 3.53 0.00 0.00 57.97 61.64 2wh5 h PHE 12 Cb 0.25 0.07 -0.07 0.00 2.79 0.00 0.00 35.95 38.98 2wh5 h PHE 12 CO 0.00 0.08 0.58 1.96 -2.23 0.00 0.00 178.31 178.70 2wh5 h GLN 13 N -0.50 0.69 0.03 1.11 4.20 -1.48 0.16 115.11 119.31 2wh5 h GLN 13 Ca -0.02 -0.04 -0.23 0.00 0.06 0.00 0.00 58.65 58.42 2wh5 h GLN 13 Cb 0.39 -0.16 0.02 0.00 0.30 0.00 0.00 27.48 28.03 2wh5 h GLN 13 CO 0.04 0.46 -0.91 0.00 -0.67 0.00 0.00 178.83 177.74 2wh5 h ALA 14 N 1.60 0.08 -0.81 3.87 0.00 -1.23 -1.61 119.26 121.15 2wh5 h ALA 14 Ca 0.46 -0.67 0.12 0.00 0.00 0.00 0.00 54.91 54.83 2wh5 h ALA 14 Cb 0.72 0.06 -0.08 0.00 0.00 0.00 0.00 17.79 18.49 2wh5 h ALA 14 CO -0.22 0.55 0.42 0.00 0.00 0.00 0.00 179.25 180.01 2wh5 h ALA 15 N 0.34 1.19 0.13 0.00 0.00 0.66 -0.95 119.26 120.62 2wh5 h ALA 15 Ca -0.12 0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.85 2wh5 h ALA 15 Cb 1.60 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.35 2wh5 h ALA 15 CO 0.18 -0.04 -0.06 0.28 0.00 0.00 0.00 179.25 179.60 2wh5 h VAL 16 N 0.65 1.03 -0.12 0.00 2.07 -0.51 -2.17 116.25 117.20 2wh5 h VAL 16 Ca 0.42 -0.75 -0.01 0.00 0.82 0.00 0.00 66.70 67.18 2wh5 h VAL 16 Cb 0.53 1.49 -0.01 0.00 -1.52 0.00 0.00 31.29 31.79 2wh5 h VAL 16 CO -0.32 0.18 0.04 0.77 0.02 0.00 0.00 177.57 178.26 2wh5 h SER 17 N -0.54 0.15 -0.16 0.57 4.64 -1.16 -0.58 113.55 116.47 2wh5 h SER 17 Ca -0.02 -0.01 -0.02 0.00 -0.47 0.00 0.00 61.79 61.28 2wh5 h SER 17 Cb 0.42 -0.04 -0.01 0.00 -0.31 0.00 0.00 62.40 62.47 2wh5 h SER 17 CO 0.03 0.15 0.03 0.58 -0.87 0.00 0.00 176.83 176.75 2wh5 h VAL 18 N 0.17 1.21 -0.64 0.95 2.07 -0.99 -2.24 116.25 116.78 2wh5 h VAL 18 Ca 0.04 -0.67 0.08 0.00 0.82 0.00 0.00 66.70 66.97 2wh5 h VAL 18 Cb 0.05 1.36 -0.06 0.00 -1.52 0.00 0.00 31.29 31.12 2wh5 h VAL 18 CO -0.00 0.20 0.31 0.40 0.02 0.00 0.00 177.57 178.49 2wh5 h ILE 19 N 0.05 0.87 0.00 4.57 1.08 -0.70 -2.30 117.51 121.08 2wh5 h ILE 19 Ca 0.05 -0.19 -0.03 0.00 -0.39 0.00 0.00 64.86 64.30 2wh5 h ILE 19 Cb 0.28 0.27 -0.00 0.00 -3.07 0.00 0.00 36.82 34.30 2wh5 h ILE 19 CO 0.00 0.10 -0.14 1.56 -0.69 0.00 0.00 178.15 178.99 2wh5 h GLN 20 N 0.55 0.00 -0.02 2.37 4.20 -0.95 -2.82 115.11 118.44 2wh5 h GLN 20 Ca 0.31 0.00 0.00 0.00 0.06 0.00 0.00 58.65 59.02 2wh5 h GLN 20 Cb 0.29 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.07 2wh5 h GLN 20 CO -0.24 0.14 -0.19 0.09 -0.67 0.00 0.00 178.83 177.95 2wh5 n ASN 21 N -3.95 1.94 -4.52 1.46 3.02 -0.86 -4.89 115.26 107.44 2wh5 n ASN 21 Ca -0.02 -1.50 -0.32 0.00 -0.03 0.00 0.00 54.58 52.71 2wh5 n ASN 21 Cb 0.23 0.16 0.15 0.00 -0.61 0.00 0.00 39.78 39.71 2wh5 n ASN 21 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 2wh5 n LEU 22 N 0.24 1.16 -4.80 3.41 4.32 -0.99 -5.01 117.00 115.33 2wh5 n LEU 22 Ca 0.13 0.31 -0.38 0.00 -0.02 0.00 0.00 56.01 56.05 2wh5 n LEU 22 Cb 0.45 -1.32 -0.06 0.00 -1.62 0.00 0.00 43.42 40.87 2wh5 n LEU 22 CO 0.22 -2.93 0.38 -2.84 -1.22 0.00 0.00 177.39 170.99 2wh5 s PRO 23 N -4.12 4.33 0.25 3.23 0.02 -1.26 -4.99 135.00 132.46 2wh5 s PRO 23 Ca 0.62 0.91 -0.05 0.00 0.02 0.00 0.00 61.00 62.50 2wh5 s PRO 23 Cb -0.22 -3.15 0.49 0.00 0.02 0.00 0.00 34.50 31.65 2wh5 s PRO 23 CO 0.63 0.55 1.66 1.57 -0.33 0.00 0.00 177.00 181.08 2wh5 h LYS 24 N 4.15 0.19 -4.92 5.54 -0.00 -1.97 -3.37 116.57 116.19 2wh5 h LYS 24 Ca -0.48 -0.01 -0.64 0.00 -0.00 0.00 0.00 60.65 59.52 2wh5 h LYS 24 Cb 1.21 -0.04 -0.35 0.00 -0.00 0.00 0.00 32.23 33.04 2wh5 h LYS 24 CO 0.65 0.13 -0.85 -0.80 -0.00 0.00 0.00 179.45 178.57 2wh5 s ASN 25 N -5.20 2.90 0.00 7.07 0.01 -1.26 -5.11 114.94 113.35 2wh5 s ASN 25 Ca -0.13 -0.56 0.00 0.00 -0.71 0.00 0.00 52.86 51.46 2wh5 s ASN 25 Cb 0.22 -1.33 0.00 0.00 0.41 0.00 0.00 41.25 40.55 2wh5 s ASN 25 CO 0.76 -0.00 0.00 0.61 -1.51 0.00 0.00 177.10 176.95 2wh5 n GLY 26 N 4.53 4.21 0.31 0.66 0.00 -1.26 -5.04 105.19 108.59 2wh5 n GLY 26 Ca -0.19 -1.78 0.04 0.00 0.00 0.00 0.00 46.02 44.10 2wh5 n GLY 26 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 2wh5 h SER 27 N 0.00 0.45 -3.15 1.61 4.64 -1.99 -3.42 113.55 111.68 2wh5 h SER 27 Ca 0.00 -0.01 -0.64 0.00 -0.47 0.00 0.00 61.79 60.67 2wh5 h SER 27 Cb 0.00 -0.11 -0.13 0.00 -0.31 0.00 0.00 62.40 61.84 2wh5 h SER 27 CO 0.00 0.32 -0.55 -0.47 -0.87 0.00 0.00 176.83 175.26 2wh5 s TYR 28 N -5.47 3.32 -0.28 4.77 5.04 -1.26 -5.08 117.35 118.39 2wh5 s TYR 28 Ca -0.08 0.22 -0.07 0.00 -2.44 0.00 0.00 57.07 54.69 2wh5 s TYR 28 Cb 0.17 -2.00 -0.01 0.00 0.35 0.00 0.00 41.96 40.47 2wh5 s TYR 28 CO 0.73 0.35 0.08 -0.98 -1.34 0.00 0.00 175.55 174.39 2wh5 s ARG 29 N -0.15 3.35 0.50 4.97 1.70 -1.26 -5.04 118.95 123.01 2wh5 s ARG 29 Ca 0.08 -0.69 -0.21 0.00 -0.47 0.00 0.00 55.73 54.44 2wh5 s ARG 29 Cb -0.12 -3.37 -0.07 0.00 -0.57 0.00 0.00 34.95 30.82 2wh5 s ARG 29 CO 0.01 -0.34 1.13 -1.25 -1.08 0.00 0.00 175.30 173.77 2wh5 s PRO 30 N 1.56 3.58 0.60 3.89 0.04 -1.26 -5.02 135.00 138.39 2wh5 s PRO 30 Ca 0.04 1.63 -0.12 0.00 0.04 0.00 0.00 61.00 62.59 2wh5 s PRO 30 Cb -0.16 -2.18 -0.05 0.00 0.04 0.00 0.00 34.50 32.15 2wh5 s PRO 30 CO 0.03 -0.66 1.02 -1.54 0.04 0.00 0.00 177.00 175.89 2wh5 s SER 31 N -1.65 6.30 0.15 6.66 1.04 -1.26 -4.87 113.70 120.07 2wh5 s SER 31 Ca 0.68 1.47 -0.17 0.00 0.48 0.00 0.00 55.95 58.41 2wh5 s SER 31 Cb -0.24 -2.48 0.06 0.00 0.10 0.00 0.00 66.02 63.46 2wh5 s SER 31 CO 0.29 -0.82 1.72 1.88 0.98 0.00 0.00 173.24 177.28 2wh5 h TYR 32 N -0.02 0.04 -0.82 5.02 0.05 -1.99 0.43 116.97 119.68 2wh5 h TYR 32 Ca -0.45 0.02 0.16 0.00 0.05 0.00 0.00 58.73 58.51 2wh5 h TYR 32 Cb 1.19 0.03 -0.10 0.00 1.01 0.00 0.00 36.73 38.86 2wh5 h TYR 32 CO 0.65 -0.02 0.38 1.49 -1.05 0.00 0.00 178.16 179.61 2wh5 h GLU 33 N 0.14 0.50 -0.36 4.88 4.81 -1.99 -0.37 114.58 122.19 2wh5 h GLU 33 Ca 0.16 -0.03 -0.16 0.00 -0.13 0.00 0.00 59.36 59.21 2wh5 h GLU 33 Cb 0.21 -0.11 -0.00 0.00 0.63 0.00 0.00 28.75 29.47 2wh5 h GLU 33 CO -0.25 0.33 -0.39 0.93 -0.73 0.00 0.00 179.01 178.91 2wh5 h GLU 34 N 0.52 0.90 -0.81 1.92 5.08 -1.57 0.19 114.58 120.81 2wh5 h GLU 34 Ca 0.46 -0.49 -0.02 0.00 -1.00 0.00 0.00 59.36 58.32 2wh5 h GLU 34 Cb 0.72 0.02 -0.04 0.00 0.50 0.00 0.00 28.75 29.95 2wh5 h GLU 34 CO -0.41 1.14 0.44 0.52 -1.00 0.00 0.00 179.01 179.70 2wh5 h MET 35 N 0.71 1.13 -0.36 2.33 2.86 -0.14 -1.51 114.93 119.95 2wh5 h MET 35 Ca 0.05 -0.13 -0.11 0.00 -2.06 0.00 0.00 59.70 57.45 2wh5 h MET 35 Cb 0.99 -0.22 -0.01 0.00 0.06 0.00 0.00 31.60 32.42 2wh5 h MET 35 CO 0.10 0.83 -0.20 -0.07 1.06 0.00 0.00 176.91 178.63 2wh5 h LEU 36 N 1.13 0.79 -0.13 1.22 3.38 -0.92 -0.11 115.31 120.67 2wh5 h LEU 36 Ca 0.29 -0.42 0.04 0.00 0.09 0.00 0.00 57.88 57.88 2wh5 h LEU 36 Cb 0.03 -0.22 -0.05 0.00 0.09 0.00 0.00 40.66 40.51 2wh5 h LEU 36 CO -0.05 1.03 -0.18 0.03 0.09 0.00 0.00 178.44 179.37 2wh5 h ARG 37 N 0.55 -0.21 -0.00 1.13 2.47 -0.73 0.39 114.38 117.97 2wh5 h ARG 37 Ca 0.08 0.01 0.01 0.00 -1.26 0.00 0.00 59.98 58.82 2wh5 h ARG 37 Cb 0.75 0.05 -0.01 0.00 -1.65 0.00 0.00 29.97 29.11 2wh5 h ARG 37 CO 0.06 -0.14 -0.03 0.74 0.56 0.00 0.00 179.97 181.15 2wh5 h PHE 38 N -0.22 -0.08 0.01 3.04 0.04 -1.20 -1.16 116.94 117.37 2wh5 h PHE 38 Ca 0.10 0.00 0.03 0.00 2.80 0.00 0.00 57.97 60.90 2wh5 h PHE 38 Cb 0.36 0.04 -0.05 0.00 2.20 0.00 0.00 35.95 38.50 2wh5 h PHE 38 CO -0.29 -0.05 -0.29 -0.92 -0.60 0.00 0.00 178.31 176.16 2wh5 h TYR 39 N -0.06 -0.78 -0.26 -0.55 3.20 -0.78 -1.71 116.97 116.02 2wh5 h TYR 39 Ca 0.02 0.02 -0.02 0.00 3.14 0.00 0.00 58.73 61.89 2wh5 h TYR 39 Cb 0.08 0.34 -0.01 0.00 1.54 0.00 0.00 36.73 38.68 2wh5 h TYR 39 CO -0.11 -0.38 0.10 0.66 -1.64 0.00 0.00 178.16 176.79 2wh5 h SER 40 N -0.44 0.37 -0.83 -2.11 4.64 -0.83 -0.97 113.55 113.37 2wh5 h SER 40 Ca 0.06 -0.17 0.01 0.00 -0.47 0.00 0.00 61.79 61.21 2wh5 h SER 40 Cb 0.52 -0.10 -0.04 0.00 -0.31 0.00 0.00 62.40 62.47 2wh5 h SER 40 CO -0.24 0.44 0.55 1.88 -0.87 0.00 0.00 176.83 178.59 2wh5 h TYR 41 N 0.27 1.04 -0.35 4.77 0.05 -1.17 -1.50 116.97 120.08 2wh5 h TYR 41 Ca 0.09 0.02 -0.06 0.00 0.05 0.00 0.00 58.73 58.83 2wh5 h TYR 41 Cb 0.19 -0.35 -0.01 0.00 1.01 0.00 0.00 36.73 37.57 2wh5 h TYR 41 CO -0.00 0.66 -0.01 -0.92 -1.05 0.00 0.00 178.16 176.83 2wh5 h TYR 42 N 1.12 0.68 -0.28 4.88 3.20 -0.90 -0.77 116.97 124.90 2wh5 h TYR 42 Ca 0.30 -0.12 -0.08 0.00 3.14 0.00 0.00 58.73 61.97 2wh5 h TYR 42 Cb -0.13 -0.18 -0.01 0.00 1.54 0.00 0.00 36.73 37.96 2wh5 h TYR 42 CO -0.00 0.74 -0.14 0.87 -1.64 0.00 0.00 178.16 177.99 2wh5 h LYS 43 N 0.43 0.60 -0.46 1.82 1.79 -0.91 -1.16 116.57 118.66 2wh5 h LYS 43 Ca 0.10 -0.26 0.05 0.00 -2.18 0.00 0.00 60.65 58.36 2wh5 h LYS 43 Cb 0.48 -0.02 -0.05 0.00 -1.58 0.00 0.00 32.23 31.06 2wh5 h LYS 43 CO 0.02 0.84 0.19 0.37 -1.08 0.00 0.00 179.45 179.78 2wh5 h GLN 44 N 0.34 0.36 -0.35 3.15 5.75 -1.14 0.33 115.11 123.56 2wh5 h GLN 44 Ca 0.06 -0.02 -0.14 0.00 -0.15 0.00 0.00 58.65 58.40 2wh5 h GLN 44 Cb 0.66 -0.08 -0.01 0.00 1.07 0.00 0.00 27.48 29.12 2wh5 h GLN 44 CO 0.04 0.24 -0.33 0.00 -2.65 0.00 0.00 178.83 176.13 2wh5 h ALA 45 N 1.29 0.76 0.06 3.38 0.00 -0.99 -0.31 119.26 123.45 2wh5 h ALA 45 Ca 0.21 -0.42 -0.27 0.00 0.00 0.00 0.00 54.91 54.43 2wh5 h ALA 45 Cb 0.19 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 2wh5 h ALA 45 CO -0.20 0.65 -1.45 1.79 0.00 0.00 0.00 179.25 180.05 2wh5 h THR 46 N 0.65 0.89 0.00 0.00 1.35 -0.95 -3.41 112.91 111.43 2wh5 h THR 46 Ca 0.07 -2.27 0.00 0.00 -0.55 0.00 0.00 66.41 63.66 2wh5 h THR 46 Cb 0.87 2.43 0.00 0.00 -1.73 0.00 0.00 68.15 69.73 2wh5 h THR 46 CO 0.08 0.56 -0.93 0.23 -0.25 0.00 0.00 175.52 175.21 2wh5 n MET 47 N -4.08 1.07 0.00 4.72 2.81 0.11 -5.08 117.12 116.67 2wh5 n MET 47 Ca -0.30 -0.01 0.00 0.00 -1.81 0.00 0.00 57.70 55.58 2wh5 n MET 47 Cb 0.82 -1.35 0.00 0.00 -0.71 0.00 0.00 33.22 31.98 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 1.42 -1.84 3.68 3.03 0.00 -0.13 -4.94 105.19 106.41 2wh5 n GLY 48 Ca 0.03 -1.81 -0.39 0.00 0.00 0.00 0.00 46.02 43.85 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 0.00 1.43 -2.05 1.61 -0.02 -1.26 -4.16 135.00 130.54 2wh5 n PRO 49 Ca 0.00 0.53 -0.43 0.00 -2.02 0.00 0.00 63.50 61.58 2wh5 n PRO 49 Cb 0.00 -2.33 -0.03 0.00 -0.02 0.00 0.00 33.50 31.12 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 8.32 0.02 -4.39 0.00 4.77 -1.26 -4.93 117.00 119.53 2wh5 n LEU 51 Ca 0.19 -0.28 -0.29 0.00 -0.03 0.00 0.00 56.01 55.59 2wh5 n LEU 51 Cb 0.45 0.00 0.27 0.00 -2.33 0.00 0.00 43.42 41.81 2wh5 n LEU 51 CO 0.64 0.01 0.46 0.68 -1.33 0.00 0.00 177.39 177.85 2wh5 s VAL 52 N -1.50 1.57 0.27 4.08 -7.23 -1.26 -5.00 120.40 111.32 2wh5 s VAL 52 Ca 0.00 0.00 -0.02 0.00 -1.81 0.00 0.00 61.98 60.15 2wh5 s VAL 52 Cb 0.01 -2.08 -0.04 0.00 0.56 0.00 0.00 36.38 34.82 2wh5 s VAL 52 CO 0.03 0.00 0.50 -2.84 -0.31 0.00 0.00 175.10 172.48 2wh5 s PRO 53 N -4.81 3.56 0.18 4.82 0.02 -1.26 -5.04 135.00 132.47 2wh5 s PRO 53 Ca 0.69 -0.18 -0.32 0.00 0.02 0.00 0.00 61.00 61.21 2wh5 s PRO 53 Cb -0.18 -2.71 -0.11 0.00 0.02 0.00 0.00 34.50 31.51 2wh5 s PRO 53 CO 0.61 0.26 1.71 0.50 -0.33 0.00 0.00 177.00 179.75 2wh5 s ARG 54 N -3.64 4.15 0.96 5.54 3.52 -1.26 -4.98 118.95 123.24 2wh5 s ARG 54 Ca 0.41 2.54 -0.11 0.00 -0.13 0.00 0.00 55.73 58.45 2wh5 s ARG 54 Cb -0.11 -3.21 0.16 0.00 -1.56 0.00 0.00 34.95 30.23 2wh5 s ARG 54 CO 0.31 -0.74 1.05 -2.30 -0.81 0.00 0.00 175.30 172.81 2wh5 n PRO 55 N 4.38 -0.71 -0.75 5.12 -0.02 -1.26 -5.04 135.00 136.72 2wh5 n PRO 55 Ca 0.16 -0.15 -0.01 0.00 -2.02 0.00 0.00 63.50 61.48 2wh5 n PRO 55 Cb 0.37 -2.30 0.00 0.00 -0.02 0.00 0.00 33.50 31.55 2wh5 n PRO 55 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2wh5 n GLY 56 N 0.50 0.91 0.36 -1.23 0.00 -1.26 -4.76 105.19 99.71 2wh5 n GLY 56 Ca 0.10 -1.98 0.08 0.00 0.00 0.00 0.00 46.02 44.22 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 -0.34 0.79 -0.12 1.61 3.57 -2.01 -2.08 116.94 118.36 2wh5 h PHE 57 Ca -0.01 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.51 2wh5 h PHE 57 Cb 0.05 -0.26 0.00 0.00 2.79 0.00 0.00 35.95 38.54 2wh5 h PHE 57 CO 0.00 0.38 0.00 0.91 -2.23 0.00 0.00 178.31 177.37 2wh5 n TRP 58 N -4.50 0.15 -3.19 0.41 7.02 -1.26 -4.10 117.44 111.98 2wh5 n TRP 58 Ca 0.12 -0.08 -0.24 0.00 -1.02 0.00 0.00 57.50 56.29 2wh5 n TRP 58 Cb 0.29 0.00 -0.05 0.00 -2.42 0.00 0.00 31.31 29.13 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 -0.11 2.20 -0.17 -0.99 2.03 -0.78 -4.96 116.55 113.77 2wh5 n ASP 59 Ca 0.13 -3.19 -0.02 0.00 0.52 0.00 0.00 54.79 52.23 2wh5 n ASP 59 Cb 0.20 -0.62 0.08 0.00 -0.72 0.00 0.00 41.12 40.05 2wh5 n ASP 59 CO 0.00 0.00 0.00 -0.65 -1.92 0.00 0.00 177.20 174.63 2wh5 h PRO 60 N 3.54 0.33 -0.56 -0.67 0.11 -1.75 -1.34 132.00 131.67 2wh5 h PRO 60 Ca 0.12 -0.02 0.01 0.00 0.11 0.00 0.00 66.00 66.22 2wh5 h PRO 60 Cb 0.76 -0.07 -0.03 0.00 0.11 0.00 0.00 31.00 31.77 2wh5 h PRO 60 CO 0.64 0.22 0.37 0.82 -0.21 0.00 0.00 178.00 179.84 2wh5 h ILE 61 N 0.34 1.14 -0.99 4.15 2.04 -1.95 0.18 117.51 122.42 2wh5 h ILE 61 Ca 0.26 -0.26 0.05 0.00 1.00 0.00 0.00 64.86 65.92 2wh5 h ILE 61 Cb 0.31 0.32 -0.06 0.00 -0.74 0.00 0.00 36.82 36.65 2wh5 h ILE 61 CO -0.28 0.14 0.64 1.23 0.00 0.00 0.00 178.15 179.88 2wh5 h GLY 62 N 0.75 1.48 1.01 5.37 0.00 -1.86 0.06 103.07 109.88 2wh5 h GLY 62 Ca 0.20 -0.48 -0.05 0.00 0.00 0.00 0.00 47.33 47.01 2wh5 h GLY 62 CO -0.05 0.36 0.18 3.21 0.00 0.00 0.00 176.54 180.25 2wh5 h ARG 63 N 1.19 0.94 -0.42 4.80 3.08 0.14 0.23 114.38 124.34 2wh5 h ARG 63 Ca 0.42 -0.21 0.03 0.00 0.07 0.00 0.00 59.98 60.29 2wh5 h ARG 63 Cb 0.11 -0.13 -0.03 0.00 0.08 0.00 0.00 29.97 29.99 2wh5 h ARG 63 CO -0.16 0.84 0.22 1.88 -1.07 0.00 0.00 179.97 181.68 2wh5 h TYR 64 N 0.86 0.40 -0.15 3.04 0.05 -0.13 0.80 116.97 121.84 2wh5 h TYR 64 Ca 0.19 0.02 -0.01 0.00 0.05 0.00 0.00 58.73 58.98 2wh5 h TYR 64 Cb 0.30 -0.12 -0.01 0.00 1.01 0.00 0.00 36.73 37.91 2wh5 h TYR 64 CO 0.02 0.21 0.04 0.87 -1.05 0.00 0.00 178.16 178.25 2wh5 h LYS 65 N 0.44 0.24 -0.37 4.88 1.57 -0.53 -0.92 116.57 121.88 2wh5 h LYS 65 Ca 0.18 -0.05 -0.00 0.00 -1.87 0.00 0.00 60.65 58.90 2wh5 h LYS 65 Cb 0.08 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.33 2wh5 h LYS 65 CO -0.12 0.37 0.21 2.35 -0.57 0.00 0.00 179.45 181.69 2wh5 h TRP 66 N 0.06 0.49 -0.52 -1.35 7.01 -0.37 0.14 115.95 121.40 2wh5 h TRP 66 Ca 0.05 -0.01 0.07 0.00 2.11 0.00 0.00 58.89 61.11 2wh5 h TRP 66 Cb 0.23 -0.16 -0.06 0.00 -2.10 0.00 0.00 29.16 27.08 2wh5 h TRP 66 CO 0.00 0.37 0.19 -0.44 -2.79 0.00 0.00 178.44 175.77 2wh5 h ASP 67 N 0.47 0.20 -0.01 2.65 3.32 -0.70 0.29 116.42 122.64 2wh5 h ASP 67 Ca 0.13 0.06 0.00 0.00 0.02 0.00 0.00 57.03 57.25 2wh5 h ASP 67 Cb 0.03 0.04 -0.00 0.00 0.22 0.00 0.00 39.33 39.61 2wh5 h ASP 67 CO -0.02 0.14 -0.01 0.00 -1.72 0.00 0.00 179.24 177.62 2wh5 h ALA 68 N 1.35 0.00 0.28 3.45 0.00 -0.07 -0.16 119.26 124.11 2wh5 h ALA 68 Ca 0.25 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.16 2wh5 h ALA 68 Cb 0.27 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 2wh5 h ALA 68 CO -0.25 -0.51 -0.18 2.35 0.00 0.00 0.00 179.25 180.67 2wh5 h TRP 69 N -0.02 -0.46 -0.94 0.00 7.01 -0.20 -2.81 115.95 118.54 2wh5 h TRP 69 Ca 0.01 -0.00 0.16 0.00 2.11 0.00 0.00 58.89 61.16 2wh5 h TRP 69 Cb 0.03 0.16 -0.08 0.00 -2.10 0.00 0.00 29.16 27.18 2wh5 h TRP 69 CO -0.10 -0.27 0.60 -0.97 -2.79 0.00 0.00 178.44 174.91 2wh5 h ASN 70 N -0.44 0.70 -0.14 2.65 -1.24 -0.29 -1.93 115.58 114.89 2wh5 h ASN 70 Ca -0.03 0.05 0.04 0.00 0.71 0.00 0.00 56.30 57.08 2wh5 h ASN 70 Cb 0.37 -0.08 -0.01 0.00 0.73 0.00 0.00 38.32 39.33 2wh5 h ASN 70 CO 0.02 0.33 0.39 0.77 -1.29 0.00 0.00 177.43 177.65 2wh5 h SER 71 N 0.73 0.00 1.32 1.15 4.64 -0.74 0.32 113.55 120.97 2wh5 h SER 71 Ca 0.49 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.81 2wh5 h SER 71 Cb 0.78 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.87 2wh5 h SER 71 CO -0.25 0.00 -0.13 0.18 -0.87 0.00 0.00 176.83 175.76 2wh5 n LEU 72 N -3.17 0.75 0.00 5.97 4.77 -0.72 -4.96 117.00 119.64 2wh5 n LEU 72 Ca 0.01 0.50 0.00 0.00 -0.03 0.00 0.00 56.01 56.49 2wh5 n LEU 72 Cb 0.48 -0.30 0.00 0.00 -2.33 0.00 0.00 43.42 41.27 2wh5 n LEU 72 CO 0.18 -0.14 0.00 0.61 -1.33 0.00 0.00 177.39 176.71 2wh5 n GLY 73 N 1.33 3.08 2.53 -0.72 0.00 0.10 -2.58 105.19 108.92 2wh5 n GLY 73 Ca 0.05 0.25 -0.31 0.00 0.00 0.00 0.00 46.02 46.01 2wh5 n GLY 73 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 2wh5 n LYS 74 N 14.00 2.48 -2.64 1.61 -0.00 -1.26 -4.59 118.16 127.76 2wh5 n LYS 74 Ca 0.00 -2.78 -0.37 0.00 -0.00 0.00 0.00 58.31 55.15 2wh5 n LYS 74 Cb 0.00 -2.14 -0.05 0.00 -0.00 0.00 0.00 35.03 32.84 2wh5 n LYS 74 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 177.40 178.81 2wh5 s MET 75 N -2.86 4.44 0.45 -1.58 0.00 -1.07 -5.03 119.30 113.66 2wh5 s MET 75 Ca 0.54 1.48 -0.20 0.00 0.00 0.00 0.00 55.69 57.51 2wh5 s MET 75 Cb 0.40 -2.78 -0.10 0.00 0.00 0.00 0.00 34.83 32.35 2wh5 s MET 75 CO -0.23 0.12 0.96 -1.54 0.00 0.00 0.00 175.02 174.33 2wh5 s SER 76 N -1.46 6.85 0.33 1.11 1.04 -1.26 -4.69 113.70 115.62 2wh5 s SER 76 Ca 0.52 1.66 0.04 0.00 0.48 0.00 0.00 55.95 58.64 2wh5 s SER 76 Cb -0.22 -2.53 0.64 0.00 0.10 0.00 0.00 66.02 64.01 2wh5 s SER 76 CO 0.28 -0.42 1.92 0.03 0.98 0.00 0.00 173.24 176.03 2wh5 h ARG 77 N 1.64 0.86 -0.28 4.02 3.08 -1.87 -1.41 114.38 120.42 2wh5 h ARG 77 Ca -0.48 -0.05 -0.09 0.00 0.07 0.00 0.00 59.98 59.42 2wh5 h ARG 77 Cb 1.18 -0.19 -0.01 0.00 0.08 0.00 0.00 29.97 31.03 2wh5 h ARG 77 CO 0.61 0.57 -0.17 1.49 -1.07 0.00 0.00 179.97 181.40 2wh5 h GLU 78 N 0.89 0.62 0.00 0.04 4.81 -1.92 -1.28 114.58 117.74 2wh5 h GLU 78 Ca 0.37 -0.29 -0.04 0.00 -0.13 0.00 0.00 59.36 59.28 2wh5 h GLU 78 Cb 0.30 -0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.67 2wh5 h GLU 78 CO -0.14 0.87 -0.18 1.49 -0.73 0.00 0.00 179.01 180.32 2wh5 h GLU 79 N 0.36 0.00 0.02 1.92 4.81 -1.83 -1.60 114.58 118.26 2wh5 h GLU 79 Ca 0.06 0.00 -0.09 0.00 -0.13 0.00 0.00 59.36 59.20 2wh5 h GLU 79 Cb 0.71 0.00 0.01 0.00 0.63 0.00 0.00 28.75 30.09 2wh5 h GLU 79 CO 0.05 0.18 -0.37 0.00 -0.73 0.00 0.00 179.01 178.14 2wh5 h ALA 80 N 1.82 0.02 -0.74 2.92 0.00 -1.07 -1.80 119.26 120.41 2wh5 h ALA 80 Ca -0.00 -0.52 0.13 0.00 0.00 0.00 0.00 54.91 54.52 2wh5 h ALA 80 Cb 0.34 0.03 -0.09 0.00 0.00 0.00 0.00 17.79 18.07 2wh5 h ALA 80 CO 0.02 0.17 0.31 0.52 0.00 0.00 0.00 179.25 180.27 2wh5 h MET 81 N -0.45 0.45 -0.03 0.00 2.86 -1.01 -1.30 114.93 115.45 2wh5 h MET 81 Ca -0.05 -0.03 -0.00 0.00 -2.06 0.00 0.00 59.70 57.56 2wh5 h MET 81 Cb 1.14 -0.10 -0.00 0.00 0.06 0.00 0.00 31.60 32.70 2wh5 h MET 81 CO 0.07 0.30 0.01 1.03 1.06 0.00 0.00 176.91 179.38 2wh5 h SER 82 N 0.47 0.04 0.04 1.22 0.87 -1.27 -2.28 113.55 112.64 2wh5 h SER 82 Ca 0.40 -0.22 -0.01 0.00 -1.23 0.00 0.00 61.79 60.74 2wh5 h SER 82 Cb 0.58 -0.01 -0.00 0.00 -0.44 0.00 0.00 62.40 62.53 2wh5 h SER 82 CO -0.38 0.25 -0.04 0.00 -0.53 0.00 0.00 176.83 176.13 2wh5 h ALA 83 N 0.79 1.90 -0.21 6.23 0.00 -0.83 -1.09 119.26 126.05 2wh5 h ALA 83 Ca 0.01 -0.03 -0.13 0.00 0.00 0.00 0.00 54.91 54.76 2wh5 h ALA 83 Cb 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.01 2wh5 h ALA 83 CO -0.00 0.05 -0.37 -0.92 0.00 0.00 0.00 179.25 178.01 2wh5 h TYR 84 N 0.00 0.77 -0.78 0.00 5.03 -1.00 0.42 116.97 121.41 2wh5 h TYR 84 Ca -0.00 -0.27 -0.05 0.00 2.58 0.00 0.00 58.73 60.99 2wh5 h TYR 84 Cb 0.07 -0.15 -0.03 0.00 1.55 0.00 0.00 36.73 38.17 2wh5 h TYR 84 CO 0.00 1.02 0.29 0.82 -1.32 0.00 0.00 178.16 178.97 2wh5 h ILE 85 N 0.30 1.26 -0.51 1.81 2.04 -0.82 -0.96 117.51 120.63 2wh5 h ILE 85 Ca 0.01 -0.85 -0.05 0.00 1.00 0.00 0.00 64.86 64.97 2wh5 h ILE 85 Cb 0.96 0.35 -0.02 0.00 -0.74 0.00 0.00 36.82 37.37 2wh5 h ILE 85 CO 0.08 0.34 0.09 0.74 0.00 0.00 0.00 178.15 179.41 2wh5 h THR 86 N 1.14 1.23 -0.42 -0.27 2.02 -1.07 -0.94 112.91 114.59 2wh5 h THR 86 Ca 0.26 -0.84 -0.06 0.00 0.77 0.00 0.00 66.41 66.54 2wh5 h THR 86 Cb 0.24 0.74 -0.02 0.00 -1.74 0.00 0.00 68.15 67.37 2wh5 h THR 86 CO -0.02 0.31 0.04 -0.08 0.37 0.00 0.00 175.52 176.14 2wh5 h GLU 87 N 0.76 0.72 -0.57 6.66 4.57 -0.52 -1.64 114.58 124.57 2wh5 h GLU 87 Ca 0.16 -0.21 0.05 0.00 -1.18 0.00 0.00 59.36 58.18 2wh5 h GLU 87 Cb 0.33 -0.08 -0.05 0.00 -0.16 0.00 0.00 28.75 28.79 2wh5 h GLU 87 CO 0.00 0.78 0.30 1.98 -1.18 0.00 0.00 179.01 180.89 2wh5 h MET 88 N 0.57 0.57 -0.70 1.92 4.05 -0.62 -2.02 114.93 118.70 2wh5 h MET 88 Ca 0.13 -0.03 -0.05 0.00 -0.28 0.00 0.00 59.70 59.46 2wh5 h MET 88 Cb 0.42 -0.13 -0.03 0.00 -0.80 0.00 0.00 31.60 31.06 2wh5 h MET 88 CO 0.01 0.37 0.22 0.87 0.23 0.00 0.00 176.91 178.62 2wh5 h LYS 89 N 0.58 1.06 -0.44 0.39 1.57 -1.05 -0.29 116.57 118.39 2wh5 h LYS 89 Ca 0.25 -0.21 0.04 0.00 -1.87 0.00 0.00 60.65 58.86 2wh5 h LYS 89 Cb 0.13 -0.16 -0.04 0.00 0.08 0.00 0.00 32.23 32.24 2wh5 h LYS 89 CO -0.16 0.90 0.20 1.25 -0.57 0.00 0.00 179.45 181.07 2wh5 h LEU 90 N 1.03 0.26 -0.07 2.94 5.85 -0.62 0.13 115.31 124.83 2wh5 h LEU 90 Ca 0.23 0.03 -0.13 0.00 0.84 0.00 0.00 57.88 58.85 2wh5 h LEU 90 Cb 0.28 -0.01 0.01 0.00 0.37 0.00 0.00 40.66 41.30 2wh5 h LEU 90 CO -0.01 0.19 -0.46 0.58 -0.34 0.00 0.00 178.44 178.40 2wh5 h VAL 91 N 0.40 1.40 -0.90 1.05 2.07 -1.20 -2.12 116.25 116.95 2wh5 h VAL 91 Ca 0.19 -1.85 0.16 0.00 0.82 0.00 0.00 66.70 66.03 2wh5 h VAL 91 Cb 0.13 2.33 -0.10 0.00 -1.52 0.00 0.00 31.29 32.13 2wh5 h VAL 91 CO -0.16 0.54 0.48 0.00 0.02 0.00 0.00 177.57 178.46 2wh5 h ALA 92 N 0.43 1.40 -0.40 1.67 0.00 -0.85 -0.38 119.26 121.12 2wh5 h ALA 92 Ca -0.04 0.09 -0.04 0.00 0.00 0.00 0.00 54.91 54.92 2wh5 h ALA 92 Cb 1.12 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.88 2wh5 h ALA 92 CO 0.09 -0.09 0.09 0.37 0.00 0.00 0.00 179.25 179.72 2wh5 h GLN 93 N 0.65 0.65 -0.09 0.00 5.75 -0.87 -1.23 115.11 119.97 2wh5 h GLN 93 Ca 0.50 -0.16 0.03 0.00 -0.15 0.00 0.00 58.65 58.87 2wh5 h GLN 93 Cb 0.75 -0.08 -0.06 0.00 1.07 0.00 0.00 27.48 29.15 2wh5 h GLN 93 CO -0.38 0.68 -0.51 -0.22 -2.65 0.00 0.00 178.83 175.74 2wh5 h LYS 94 N 0.51 -0.57 -0.97 1.69 3.64 -0.54 -2.46 116.57 117.87 2wh5 h LYS 94 Ca 0.13 0.04 0.09 0.00 -1.27 0.00 0.00 60.65 59.63 2wh5 h LYS 94 Cb 0.32 0.13 -0.07 0.00 -0.41 0.00 0.00 32.23 32.20 2wh5 h LYS 94 CO 0.00 -0.38 0.61 0.28 -2.27 0.00 0.00 179.45 177.69 2wh5 h VAL 95 N -0.59 1.01 -0.09 2.00 2.07 -0.89 0.16 116.25 119.92 2wh5 h VAL 95 Ca 0.04 -0.36 0.03 0.00 0.82 0.00 0.00 66.70 67.22 2wh5 h VAL 95 Cb 0.69 -0.14 -0.00 0.00 -1.52 0.00 0.00 31.29 30.31 2wh5 h VAL 95 CO -0.40 0.19 0.14 0.40 0.02 0.00 0.00 177.57 177.92 2wh5 h ILE 96 N 1.06 0.33 -0.02 4.57 2.04 -0.76 -3.52 117.51 121.22 2wh5 h ILE 96 Ca 0.44 0.00 0.00 0.00 1.00 0.00 0.00 64.86 66.30 2wh5 h ILE 96 Cb 0.29 0.88 0.00 0.00 -0.74 0.00 0.00 36.82 37.26 2wh5 h ILE 96 CO -0.21 0.00 0.00 0.47 0.00 0.00 0.00 178.15 178.41