#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 0.03 -0.65 2.61 1.79 -2.03 -2.16 116.57 116.16 2wh5 h LYS 10 Ca 0.00 -0.01 0.09 0.00 -2.18 0.00 0.00 60.65 58.54 2wh5 h LYS 10 Cb 0.00 -0.00 -0.07 0.00 -1.58 0.00 0.00 32.23 30.58 2wh5 h LYS 10 CO 0.00 0.41 0.30 1.96 -1.08 0.00 0.00 179.45 181.04 2wh5 h GLN 11 N 0.03 0.51 -0.22 3.15 4.20 -2.01 -2.26 115.11 118.51 2wh5 h GLN 11 Ca -0.00 -0.03 0.03 0.00 0.06 0.00 0.00 58.65 58.71 2wh5 h GLN 11 Cb 0.70 -0.11 -0.03 0.00 0.30 0.00 0.00 27.48 28.33 2wh5 h GLN 11 CO 0.05 0.33 0.02 0.35 -0.67 0.00 0.00 178.83 178.92 2wh5 h PHE 12 N 0.52 0.03 -0.71 2.96 3.57 -1.74 -1.00 116.94 120.56 2wh5 h PHE 12 Ca 0.32 0.01 0.03 0.00 3.53 0.00 0.00 57.97 61.86 2wh5 h PHE 12 Cb 0.34 0.02 -0.04 0.00 2.79 0.00 0.00 35.95 39.06 2wh5 h PHE 12 CO -0.13 -0.01 0.47 1.96 -2.23 0.00 0.00 178.31 178.38 2wh5 h GLN 13 N 0.10 0.87 -0.02 1.11 4.20 -1.02 -0.06 115.11 120.29 2wh5 h GLN 13 Ca 0.10 -0.05 -0.04 0.00 0.06 0.00 0.00 58.65 58.71 2wh5 h GLN 13 Cb 0.11 -0.20 0.00 0.00 0.30 0.00 0.00 27.48 27.70 2wh5 h GLN 13 CO -0.15 0.57 -0.16 0.00 -0.67 0.00 0.00 178.83 178.42 2wh5 h ALA 14 N 1.58 0.05 -0.99 3.87 0.00 -1.13 -2.42 119.26 120.22 2wh5 h ALA 14 Ca 0.28 -0.40 0.13 0.00 0.00 0.00 0.00 54.91 54.91 2wh5 h ALA 14 Cb 0.02 0.00 -0.08 0.00 0.00 0.00 0.00 17.79 17.72 2wh5 h ALA 14 CO -0.08 0.00 0.62 0.00 0.00 0.00 0.00 179.25 179.80 2wh5 h ALA 15 N 0.34 1.57 -0.59 0.00 0.00 -0.84 0.53 119.26 120.27 2wh5 h ALA 15 Ca -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.90 2wh5 h ALA 15 Cb 0.84 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 18.41 2wh5 h ALA 15 CO 0.03 0.18 0.30 0.28 0.00 0.00 0.00 179.25 180.04 2wh5 h VAL 16 N 0.95 1.20 -0.16 0.00 2.07 -1.02 -1.10 116.25 118.19 2wh5 h VAL 16 Ca 0.49 -0.54 -0.06 0.00 0.82 0.00 0.00 66.70 67.42 2wh5 h VAL 16 Cb 0.53 0.47 -0.01 0.00 -1.52 0.00 0.00 31.29 30.77 2wh5 h VAL 16 CO -0.26 0.22 -0.16 0.28 0.02 0.00 0.00 177.57 177.67 2wh5 h SER 17 N 0.80 0.24 -0.03 0.57 0.02 -0.16 0.47 113.55 115.47 2wh5 h SER 17 Ca 0.21 -0.06 -0.00 0.00 -0.84 0.00 0.00 61.79 61.10 2wh5 h SER 17 Cb 0.08 -0.06 -0.00 0.00 0.14 0.00 0.00 62.40 62.56 2wh5 h SER 17 CO -0.03 0.43 0.01 0.58 -1.14 0.00 0.00 176.83 176.67 2wh5 h VAL 18 N 0.24 1.21 -0.96 2.27 2.07 0.38 -2.69 116.25 118.76 2wh5 h VAL 18 Ca 0.05 -0.62 0.01 0.00 0.82 0.00 0.00 66.70 66.96 2wh5 h VAL 18 Cb 0.43 1.57 -0.05 0.00 -1.52 0.00 0.00 31.29 31.72 2wh5 h VAL 18 CO 0.03 0.17 0.64 0.40 0.02 0.00 0.00 177.57 178.82 2wh5 h ILE 19 N -0.20 1.25 -0.63 4.57 1.08 -0.74 -2.48 117.51 120.36 2wh5 h ILE 19 Ca 0.01 -0.45 -0.05 0.00 -0.39 0.00 0.00 64.86 63.98 2wh5 h ILE 19 Cb 0.26 -0.17 -0.03 0.00 -3.07 0.00 0.00 36.82 33.81 2wh5 h ILE 19 CO 0.00 0.24 0.19 1.56 -0.69 0.00 0.00 178.15 179.45 2wh5 h GLN 20 N 1.31 0.96 -0.67 2.37 4.20 -0.91 -2.84 115.11 119.52 2wh5 h GLN 20 Ca 0.35 -0.19 0.00 0.00 0.06 0.00 0.00 58.65 58.87 2wh5 h GLN 20 Cb -0.15 -0.15 0.00 0.00 0.30 0.00 0.00 27.48 27.49 2wh5 h GLN 20 CO -0.08 0.83 0.00 0.09 -0.67 0.00 0.00 178.83 179.00 2wh5 n ASN 21 N -4.27 4.05 -4.84 1.46 3.02 -0.96 -4.92 115.26 108.80 2wh5 n ASN 21 Ca 0.05 -2.54 -0.30 0.00 -0.03 0.00 0.00 54.58 51.76 2wh5 n ASN 21 Cb 0.22 -0.58 0.05 0.00 -0.61 0.00 0.00 39.78 38.86 2wh5 n ASN 21 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 2wh5 s LEU 22 N -1.77 2.94 0.27 3.41 2.01 -1.06 -5.05 118.68 119.44 2wh5 s LEU 22 Ca 0.38 1.36 -0.27 0.00 0.01 0.00 0.00 54.13 55.61 2wh5 s LEU 22 Cb 0.27 -4.18 -0.09 0.00 0.01 0.00 0.00 46.19 42.20 2wh5 s LEU 22 CO 0.13 -1.44 0.90 -2.84 1.01 0.00 0.00 176.35 174.12 2wh5 s PRO 23 N -5.19 4.63 0.49 1.29 0.02 -1.26 -4.96 135.00 130.03 2wh5 s PRO 23 Ca 0.58 1.31 0.16 0.00 0.02 0.00 0.00 61.00 63.07 2wh5 s PRO 23 Cb -0.13 -3.01 1.18 0.00 0.02 0.00 0.00 34.50 32.57 2wh5 s PRO 23 CO 0.54 0.40 2.09 1.57 -0.33 0.00 0.00 177.00 181.26 2wh5 h LYS 24 N 3.63 0.00 -6.62 5.54 -0.00 -1.98 -3.42 116.57 113.72 2wh5 h LYS 24 Ca -0.46 0.00 -0.65 0.00 -0.00 0.00 0.00 60.65 59.53 2wh5 h LYS 24 Cb 1.20 0.00 -0.24 0.00 -0.00 0.00 0.00 32.23 33.19 2wh5 h LYS 24 CO 0.66 0.07 -0.86 -0.80 -0.00 0.00 0.00 179.45 178.52 2wh5 s ASN 25 N -7.00 3.02 0.02 7.07 0.01 -1.26 -5.11 114.94 111.69 2wh5 s ASN 25 Ca -0.05 -0.67 -0.08 0.00 -0.71 0.00 0.00 52.86 51.35 2wh5 s ASN 25 Cb 0.16 -0.22 0.03 0.00 0.41 0.00 0.00 41.25 41.63 2wh5 s ASN 25 CO 0.68 0.17 0.38 0.61 -1.51 0.00 0.00 177.10 177.43 2wh5 n GLY 26 N 1.28 0.72 0.12 0.66 0.00 -1.26 -5.01 105.19 101.71 2wh5 n GLY 26 Ca -0.18 -0.94 -0.01 0.00 0.00 0.00 0.00 46.02 44.89 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 0.64 0.00 -3.62 1.61 4.64 -2.00 -3.41 113.55 111.42 2wh5 h SER 27 Ca -0.08 0.00 -0.62 0.00 -0.47 0.00 0.00 61.79 60.63 2wh5 h SER 27 Cb 0.38 0.00 -0.13 0.00 -0.31 0.00 0.00 62.40 62.34 2wh5 h SER 27 CO 0.11 0.69 -0.24 -0.47 -0.87 0.00 0.00 176.83 176.06 2wh5 s TYR 28 N -3.14 3.30 -0.40 4.77 5.04 -1.26 -5.05 117.35 120.61 2wh5 s TYR 28 Ca 0.01 0.48 -0.12 0.00 -2.44 0.00 0.00 57.07 54.99 2wh5 s TYR 28 Cb 0.10 -2.54 0.03 0.00 0.35 0.00 0.00 41.96 39.91 2wh5 s TYR 28 CO 0.77 -0.13 0.25 -0.98 -1.34 0.00 0.00 175.55 174.12 2wh5 s ARG 29 N 1.73 2.86 0.47 4.97 1.70 -1.26 -5.02 118.95 124.40 2wh5 s ARG 29 Ca 0.16 -1.11 -0.23 0.00 -0.47 0.00 0.00 55.73 54.08 2wh5 s ARG 29 Cb -0.15 -3.84 -0.07 0.00 -0.57 0.00 0.00 34.95 30.32 2wh5 s ARG 29 CO 0.09 -0.76 1.17 -2.14 -1.08 0.00 0.00 175.30 172.59 2wh5 s PRO 30 N 1.59 3.70 1.10 3.89 0.02 -1.26 -5.02 135.00 139.03 2wh5 s PRO 30 Ca 0.03 1.79 -0.15 0.00 0.02 0.00 0.00 61.00 62.69 2wh5 s PRO 30 Cb -0.20 -2.38 0.24 0.00 0.02 0.00 0.00 34.50 32.18 2wh5 s PRO 30 CO 0.07 -0.60 1.08 -1.54 -0.33 0.00 0.00 177.00 175.68 2wh5 s SER 31 N -1.35 1.71 0.16 2.53 1.04 -1.26 -4.86 113.70 111.66 2wh5 s SER 31 Ca 0.64 1.02 -0.07 0.00 0.48 0.00 0.00 55.95 58.02 2wh5 s SER 31 Cb -0.29 -1.56 0.00 0.00 0.10 0.00 0.00 66.02 64.28 2wh5 s SER 31 CO 0.35 -3.68 1.44 1.88 0.98 0.00 0.00 173.24 174.21 2wh5 h TYR 32 N -2.27 0.89 -0.34 5.02 0.05 -2.00 -2.73 116.97 115.59 2wh5 h TYR 32 Ca -0.52 -0.33 0.07 0.00 0.05 0.00 0.00 58.73 57.99 2wh5 h TYR 32 Cb 1.32 -0.16 -0.06 0.00 1.01 0.00 0.00 36.73 38.84 2wh5 h TYR 32 CO -0.59 1.11 -0.05 1.49 -1.05 0.00 0.00 178.16 179.07 2wh5 h GLU 33 N 0.53 0.03 -0.24 4.88 4.81 -1.99 -0.72 114.58 121.88 2wh5 h GLU 33 Ca 0.00 -0.00 0.02 0.00 -0.13 0.00 0.00 59.36 59.25 2wh5 h GLU 33 Cb 1.16 -0.01 -0.02 0.00 0.63 0.00 0.00 28.75 30.51 2wh5 h GLU 33 CO 0.12 0.02 0.10 0.93 -0.73 0.00 0.00 179.01 179.45 2wh5 h GLU 34 N 0.03 0.22 -0.03 1.92 5.08 -1.90 0.40 114.58 120.30 2wh5 h GLU 34 Ca 0.16 -0.01 0.01 0.00 -1.00 0.00 0.00 59.36 58.52 2wh5 h GLU 34 Cb 0.24 -0.05 -0.02 0.00 0.50 0.00 0.00 28.75 29.43 2wh5 h GLU 34 CO -0.32 0.15 -0.06 0.52 -1.00 0.00 0.00 179.01 178.30 2wh5 h MET 35 N 0.23 -0.08 -0.86 2.33 2.86 -1.29 -1.76 114.93 116.35 2wh5 h MET 35 Ca 0.10 0.01 0.02 0.00 -2.06 0.00 0.00 59.70 57.77 2wh5 h MET 35 Cb 0.05 0.02 -0.05 0.00 0.06 0.00 0.00 31.60 31.68 2wh5 h MET 35 CO -0.09 -0.05 0.56 -0.07 1.06 0.00 0.00 176.91 178.32 2wh5 h LEU 36 N -0.09 0.95 0.08 1.22 3.38 -0.54 0.18 115.31 120.49 2wh5 h LEU 36 Ca 0.03 -0.02 0.02 0.00 0.09 0.00 0.00 57.88 58.01 2wh5 h LEU 36 Cb 0.13 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 40.62 2wh5 h LEU 36 CO -0.08 0.67 -0.21 0.03 0.09 0.00 0.00 178.44 178.94 2wh5 h ARG 37 N 1.12 -0.37 -0.65 1.13 2.47 0.09 0.12 114.38 118.28 2wh5 h ARG 37 Ca 0.33 0.03 -0.05 0.00 -1.26 0.00 0.00 59.98 59.02 2wh5 h ARG 37 Cb -0.06 0.08 -0.03 0.00 -1.65 0.00 0.00 29.97 28.31 2wh5 h ARG 37 CO -0.09 -0.24 0.21 0.74 0.56 0.00 0.00 179.97 181.15 2wh5 h PHE 38 N -0.38 1.04 -0.35 3.04 0.04 -0.97 -1.91 116.94 117.45 2wh5 h PHE 38 Ca 0.04 -0.10 -0.01 0.00 2.80 0.00 0.00 57.97 60.69 2wh5 h PHE 38 Cb 0.42 -0.30 -0.02 0.00 2.20 0.00 0.00 35.95 38.25 2wh5 h PHE 38 CO -0.22 0.84 0.17 -0.92 -0.60 0.00 0.00 178.31 177.58 2wh5 h TYR 39 N 0.94 0.50 -0.25 -0.55 3.20 -0.69 -0.43 116.97 119.69 2wh5 h TYR 39 Ca 0.21 -0.02 -0.05 0.00 3.14 0.00 0.00 58.73 62.00 2wh5 h TYR 39 Cb 0.28 -0.16 -0.01 0.00 1.54 0.00 0.00 36.73 38.39 2wh5 h TYR 39 CO 0.02 0.43 -0.05 0.66 -1.64 0.00 0.00 178.16 177.58 2wh5 h SER 40 N 0.43 0.48 -0.62 -2.11 4.64 -0.59 -0.89 113.55 114.89 2wh5 h SER 40 Ca 0.12 -0.36 -0.05 0.00 -0.47 0.00 0.00 61.79 61.03 2wh5 h SER 40 Cb 0.12 -0.13 -0.03 0.00 -0.31 0.00 0.00 62.40 62.05 2wh5 h SER 40 CO -0.02 0.73 0.18 1.88 -0.87 0.00 0.00 176.83 178.73 2wh5 h TYR 41 N 0.22 1.01 -0.69 4.77 0.05 -1.31 -0.17 116.97 120.85 2wh5 h TYR 41 Ca 0.06 -0.11 -0.01 0.00 0.05 0.00 0.00 58.73 58.73 2wh5 h TYR 41 Cb 0.51 -0.29 -0.03 0.00 1.01 0.00 0.00 36.73 37.93 2wh5 h TYR 41 CO 0.05 0.83 0.41 -0.92 -1.05 0.00 0.00 178.16 177.48 2wh5 h TYR 42 N 0.89 0.92 -0.35 4.88 3.20 -0.92 0.40 116.97 125.99 2wh5 h TYR 42 Ca 0.20 -0.01 -0.12 0.00 3.14 0.00 0.00 58.73 61.94 2wh5 h TYR 42 Cb 0.31 -0.30 -0.01 0.00 1.54 0.00 0.00 36.73 38.27 2wh5 h TYR 42 CO 0.02 0.62 -0.25 0.87 -1.64 0.00 0.00 178.16 177.79 2wh5 h LYS 43 N 0.94 0.79 -0.51 1.82 1.79 -0.83 -0.43 116.57 120.14 2wh5 h LYS 43 Ca 0.25 -0.38 -0.07 0.00 -2.18 0.00 0.00 60.65 58.27 2wh5 h LYS 43 Cb -0.02 -0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 30.60 2wh5 h LYS 43 CO -0.05 1.00 0.03 0.37 -1.08 0.00 0.00 179.45 179.73 2wh5 h GLN 44 N 0.57 0.84 -0.32 3.15 5.75 -0.71 0.26 115.11 124.66 2wh5 h GLN 44 Ca 0.07 -0.22 -0.16 0.00 -0.15 0.00 0.00 58.65 58.18 2wh5 h GLN 44 Cb 0.81 -0.10 -0.00 0.00 1.07 0.00 0.00 27.48 29.26 2wh5 h GLN 44 CO 0.07 0.83 -0.44 0.00 -2.65 0.00 0.00 178.83 176.63 2wh5 h ALA 45 N 1.24 0.48 0.00 3.38 0.00 -0.00 -2.33 119.26 122.03 2wh5 h ALA 45 Ca 0.16 -0.47 -0.26 0.00 0.00 0.00 0.00 54.91 54.34 2wh5 h ALA 45 Cb 0.43 -0.09 -0.05 0.00 0.00 0.00 0.00 17.79 18.08 2wh5 h ALA 45 CO 0.02 0.63 -2.13 0.25 0.00 0.00 0.00 179.25 178.02 2wh5 n THR 46 N -4.08 1.07 -0.00 0.00 -2.24 -0.19 -4.57 114.28 104.28 2wh5 n THR 46 Ca -0.04 -0.75 0.00 0.00 -2.27 0.00 0.00 64.05 60.99 2wh5 n THR 46 Cb 0.57 -0.44 0.00 0.00 -2.10 0.00 0.00 70.33 68.36 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 -2.68 6.57 0.00 -0.78 2.81 0.87 -5.08 117.12 118.84 2wh5 n MET 47 Ca -0.22 -0.03 0.00 0.00 -1.81 0.00 0.00 57.70 55.64 2wh5 n MET 47 Cb 0.98 -0.53 0.00 0.00 -0.71 0.00 0.00 33.22 32.96 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 0.95 -1.69 3.75 3.03 0.00 -0.87 -4.93 105.19 105.42 2wh5 n GLY 48 Ca 0.00 -1.43 -0.34 0.00 0.00 0.00 0.00 46.02 44.25 2wh5 n GLY 48 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 2wh5 s PRO 49 N 0.00 2.56 -0.44 1.61 0.02 -1.26 -4.13 135.00 133.35 2wh5 s PRO 49 Ca 0.00 1.57 -0.28 0.00 0.02 0.00 0.00 61.00 62.30 2wh5 s PRO 49 Cb 0.00 -1.90 0.01 0.00 0.02 0.00 0.00 34.50 32.62 2wh5 s PRO 49 CO 0.00 -1.47 1.49 0.00 -0.33 0.00 0.00 177.00 176.69 2wh5 n LEU 51 N 9.38 1.54 -4.94 0.00 4.77 -1.26 -4.94 117.00 121.55 2wh5 n LEU 51 Ca 0.17 -2.32 -0.24 0.00 -0.03 0.00 0.00 56.01 53.59 2wh5 n LEU 51 Cb 0.48 -0.27 0.01 0.00 -2.33 0.00 0.00 43.42 41.32 2wh5 n LEU 51 CO 0.70 0.54 0.32 0.68 -1.33 0.00 0.00 177.39 178.30 2wh5 s VAL 52 N -1.83 4.13 0.79 4.08 -7.23 -1.26 -5.08 120.40 114.00 2wh5 s VAL 52 Ca 0.20 -0.38 -0.12 0.00 -1.81 0.00 0.00 61.98 59.87 2wh5 s VAL 52 Cb 0.17 -3.54 0.07 0.00 0.56 0.00 0.00 36.38 33.64 2wh5 s VAL 52 CO 0.02 -0.41 1.13 -2.84 -0.31 0.00 0.00 175.10 172.68 2wh5 s PRO 53 N -4.60 1.97 -0.03 4.82 0.02 -1.26 -5.02 135.00 130.90 2wh5 s PRO 53 Ca 0.48 1.41 -0.13 0.00 0.02 0.00 0.00 61.00 62.77 2wh5 s PRO 53 Cb -0.10 -1.85 -0.05 0.00 0.02 0.00 0.00 34.50 32.52 2wh5 s PRO 53 CO 0.39 -1.89 0.35 0.50 -0.33 0.00 0.00 177.00 176.02 2wh5 s ARG 54 N -4.54 3.86 1.00 5.54 3.52 -1.26 -5.07 118.95 121.99 2wh5 s ARG 54 Ca 0.66 0.30 -0.11 0.00 -0.13 0.00 0.00 55.73 56.44 2wh5 s ARG 54 Cb -0.21 -3.23 0.19 0.00 -1.56 0.00 0.00 34.95 30.14 2wh5 s ARG 54 CO 0.52 0.67 1.09 -2.14 -0.81 0.00 0.00 175.30 174.64 2wh5 s PRO 55 N -0.94 0.36 0.15 5.12 0.02 -1.26 -5.04 135.00 133.40 2wh5 s PRO 55 Ca 0.22 1.20 0.01 0.00 0.02 0.00 0.00 61.00 62.44 2wh5 s PRO 55 Cb -0.16 -1.68 0.03 0.00 0.02 0.00 0.00 34.50 32.72 2wh5 s PRO 55 CO 0.11 -2.97 0.21 0.41 -0.33 0.00 0.00 177.00 174.43 2wh5 n GLY 56 N 0.23 1.23 0.38 0.52 0.00 -1.26 -4.77 105.19 101.52 2wh5 n GLY 56 Ca 0.08 -2.05 0.18 0.00 0.00 0.00 0.00 46.02 44.23 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 -0.25 0.27 -0.21 1.61 3.57 -2.01 -2.18 116.94 117.74 2wh5 h PHE 57 Ca -0.07 0.01 -0.03 0.00 3.53 0.00 0.00 57.97 61.41 2wh5 h PHE 57 Cb 0.28 -0.08 -0.02 0.00 2.79 0.00 0.00 35.95 38.92 2wh5 h PHE 57 CO 0.00 0.10 0.03 0.91 -2.23 0.00 0.00 178.31 177.13 2wh5 n TRP 58 N -4.43 0.73 -3.11 0.41 7.02 -1.26 -4.03 117.44 112.77 2wh5 n TRP 58 Ca 0.12 -0.35 -0.16 0.00 -1.02 0.00 0.00 57.50 56.09 2wh5 n TRP 58 Cb 0.57 -0.27 -0.01 0.00 -2.42 0.00 0.00 31.31 29.18 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 0.17 0.45 -0.23 -0.99 2.03 -0.82 -5.01 116.55 112.14 2wh5 n ASP 59 Ca 0.11 -3.08 -0.03 0.00 0.52 0.00 0.00 54.79 52.30 2wh5 n ASP 59 Cb 0.61 -0.29 0.03 0.00 -0.72 0.00 0.00 41.12 40.75 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 2.99 -0.11 -0.46 -0.67 0.11 -1.77 0.94 132.00 133.04 2wh5 h PRO 60 Ca 0.06 0.01 0.04 0.00 0.11 0.00 0.00 66.00 66.23 2wh5 h PRO 60 Cb 1.00 0.02 -0.04 0.00 0.11 0.00 0.00 31.00 32.09 2wh5 h PRO 60 CO 0.45 -0.07 0.22 0.82 -0.21 0.00 0.00 178.00 179.20 2wh5 h ILE 61 N -0.11 0.94 -0.65 4.15 5.03 -1.95 0.73 117.51 125.64 2wh5 h ILE 61 Ca 0.27 -0.15 0.09 0.00 -0.12 0.00 0.00 64.86 64.96 2wh5 h ILE 61 Cb 0.55 0.47 -0.07 0.00 -3.03 0.00 0.00 36.82 34.74 2wh5 h ILE 61 CO -0.72 0.08 0.28 1.23 -0.68 0.00 0.00 178.15 178.33 2wh5 h GLY 62 N 0.43 0.94 0.97 5.37 0.00 -1.29 0.51 103.07 110.00 2wh5 h GLY 62 Ca 0.21 -0.16 -0.02 0.00 0.00 0.00 0.00 47.33 47.35 2wh5 h GLY 62 CO -0.16 0.01 0.24 3.21 0.00 0.00 0.00 176.54 179.85 2wh5 h ARG 63 N 0.49 0.72 -0.56 4.80 3.08 0.32 0.18 114.38 123.41 2wh5 h ARG 63 Ca 0.32 -0.11 -0.02 0.00 0.07 0.00 0.00 59.98 60.25 2wh5 h ARG 63 Cb 0.37 -0.13 -0.03 0.00 0.08 0.00 0.00 29.97 30.27 2wh5 h ARG 63 CO -0.29 0.60 0.26 1.88 -1.07 0.00 0.00 179.97 181.36 2wh5 h TYR 64 N 0.67 0.82 -0.40 3.04 0.05 -0.24 0.24 116.97 121.14 2wh5 h TYR 64 Ca 0.17 -0.04 -0.01 0.00 0.05 0.00 0.00 58.73 58.90 2wh5 h TYR 64 Cb 0.11 -0.25 -0.02 0.00 1.01 0.00 0.00 36.73 37.59 2wh5 h TYR 64 CO -0.01 0.63 0.19 0.87 -1.05 0.00 0.00 178.16 178.80 2wh5 h LYS 65 N 0.76 0.58 -0.17 4.88 1.57 -0.58 -1.91 116.57 121.70 2wh5 h LYS 65 Ca 0.19 -0.09 -0.01 0.00 -1.87 0.00 0.00 60.65 58.88 2wh5 h LYS 65 Cb 0.13 -0.10 -0.01 0.00 0.08 0.00 0.00 32.23 32.33 2wh5 h LYS 65 CO -0.02 0.51 0.08 2.35 -0.57 0.00 0.00 179.45 181.80 2wh5 h TRP 66 N 0.51 0.25 -0.36 -1.35 7.01 -0.35 -1.73 115.95 119.94 2wh5 h TRP 66 Ca 0.14 -0.01 0.05 0.00 2.11 0.00 0.00 58.89 61.18 2wh5 h TRP 66 Cb 0.12 -0.08 -0.05 0.00 -2.10 0.00 0.00 29.16 27.05 2wh5 h TRP 66 CO -0.01 0.29 0.07 -0.44 -2.79 0.00 0.00 178.44 175.55 2wh5 h ASP 67 N 0.15 0.00 0.21 2.65 3.32 -0.87 0.11 116.42 121.99 2wh5 h ASP 67 Ca 0.06 0.06 -0.01 0.00 0.02 0.00 0.00 57.03 57.16 2wh5 h ASP 67 Cb 0.13 0.08 -0.00 0.00 0.22 0.00 0.00 39.33 39.76 2wh5 h ASP 67 CO -0.01 0.04 -0.14 0.00 -1.72 0.00 0.00 179.24 177.41 2wh5 h ALA 68 N 1.27 -0.33 0.50 3.45 0.00 -1.13 -0.59 119.26 122.44 2wh5 h ALA 68 Ca 0.17 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 2wh5 h ALA 68 Cb 0.20 0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 2wh5 h ALA 68 CO -0.23 -0.69 -0.36 2.35 0.00 0.00 0.00 179.25 180.32 2wh5 h TRP 69 N -0.34 -0.98 -0.20 0.00 7.01 -1.16 -2.75 115.95 117.54 2wh5 h TRP 69 Ca -0.02 -0.00 0.06 0.00 2.11 0.00 0.00 58.89 61.04 2wh5 h TRP 69 Cb 0.29 0.36 -0.01 0.00 -2.10 0.00 0.00 29.16 27.70 2wh5 h TRP 69 CO -0.09 -0.54 0.24 -0.97 -2.79 0.00 0.00 178.44 174.29 2wh5 h ASN 70 N -0.84 0.00 0.51 2.65 -1.24 -0.65 -0.84 115.58 115.17 2wh5 h ASN 70 Ca -0.05 0.00 0.00 0.00 0.71 0.00 0.00 56.30 56.96 2wh5 h ASN 70 Cb 0.71 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.76 2wh5 h ASN 70 CO 0.02 0.00 0.00 -1.54 -1.29 0.00 0.00 177.43 174.62 2wh5 n SER 71 N -3.72 0.00 -0.05 1.15 3.41 -0.24 -2.30 113.62 111.87 2wh5 n SER 71 Ca 0.02 0.23 0.13 0.00 -0.26 0.00 0.00 58.87 58.98 2wh5 n SER 71 Cb 0.36 -0.38 0.33 0.00 -0.26 0.00 0.00 64.21 64.26 2wh5 n SER 71 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 2wh5 n LEU 72 N -1.38 0.53 0.00 1.04 4.77 -0.32 -4.99 117.00 116.65 2wh5 n LEU 72 Ca 0.07 0.01 0.00 0.00 -0.03 0.00 0.00 56.01 56.06 2wh5 n LEU 72 Cb 0.19 -0.25 0.00 0.00 -2.33 0.00 0.00 43.42 41.03 2wh5 n LEU 72 CO 0.16 0.12 0.00 0.61 -1.33 0.00 0.00 177.39 176.96 2wh5 n GLY 73 N 1.46 3.96 1.64 -0.72 0.00 -0.97 -2.05 105.19 108.50 2wh5 n GLY 73 Ca 0.07 0.10 0.07 0.00 0.00 0.00 0.00 46.02 46.27 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 4.40 -1.53 1.61 4.76 -1.26 -4.54 118.16 135.60 2wh5 n LYS 74 Ca 0.00 -3.09 -0.58 0.00 -2.87 0.00 0.00 58.31 51.77 2wh5 n LYS 74 Cb 0.00 -2.16 -0.08 0.00 -1.84 0.00 0.00 35.03 30.95 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 0.32 0.29 -1.17 1.97 0.00 -0.87 -4.89 117.12 112.76 2wh5 n MET 75 Ca 0.26 0.10 -0.32 0.00 -0.00 0.00 0.00 57.70 57.75 2wh5 n MET 75 Cb 1.13 -1.64 0.11 0.00 0.00 0.00 0.00 33.22 32.81 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 0.21 4.09 0.15 6.12 1.04 -1.26 -4.80 113.70 119.25 2wh5 s SER 76 Ca 0.90 2.00 -0.14 0.00 0.48 0.00 0.00 55.95 59.19 2wh5 s SER 76 Cb -1.20 -2.54 0.02 0.00 0.10 0.00 0.00 66.02 62.40 2wh5 s SER 76 CO 0.55 -2.32 1.65 0.03 0.98 0.00 0.00 173.24 174.14 2wh5 h ARG 77 N -1.13 0.77 -0.12 4.02 3.08 -1.90 -1.90 114.38 117.21 2wh5 h ARG 77 Ca -0.44 -0.18 -0.02 0.00 0.07 0.00 0.00 59.98 59.40 2wh5 h ARG 77 Cb 1.25 -0.10 -0.01 0.00 0.08 0.00 0.00 29.97 31.19 2wh5 h ARG 77 CO 0.49 0.75 -0.03 0.93 -1.07 0.00 0.00 179.97 181.03 2wh5 h GLU 78 N 0.66 0.17 -0.02 0.04 5.08 -1.93 -1.46 114.58 117.11 2wh5 h GLU 78 Ca 0.15 -0.02 -0.22 0.00 -1.00 0.00 0.00 59.36 58.26 2wh5 h GLU 78 Cb 0.32 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.55 2wh5 h GLU 78 CO 0.00 0.22 -0.92 1.49 -1.00 0.00 0.00 179.01 178.80 2wh5 h GLU 79 N 0.17 0.46 -0.19 2.33 4.81 -1.84 -2.40 114.58 117.92 2wh5 h GLU 79 Ca 0.04 -0.47 -0.05 0.00 -0.13 0.00 0.00 59.36 58.75 2wh5 h GLU 79 Cb 0.18 0.13 -0.01 0.00 0.63 0.00 0.00 28.75 29.68 2wh5 h GLU 79 CO 0.01 1.12 -0.09 0.00 -0.73 0.00 0.00 179.01 179.32 2wh5 h ALA 80 N 0.72 0.27 -0.28 2.92 0.00 -0.75 -1.66 119.26 120.48 2wh5 h ALA 80 Ca -0.08 -0.28 0.05 0.00 0.00 0.00 0.00 54.91 54.60 2wh5 h ALA 80 Cb 1.55 -0.07 -0.04 0.00 0.00 0.00 0.00 17.79 19.23 2wh5 h ALA 80 CO 0.16 0.09 0.01 0.52 0.00 0.00 0.00 179.25 180.04 2wh5 h MET 81 N 0.09 0.10 -0.71 0.00 2.86 -1.30 -0.10 114.93 115.87 2wh5 h MET 81 Ca 0.04 -0.01 0.03 0.00 -2.06 0.00 0.00 59.70 57.71 2wh5 h MET 81 Cb 0.57 -0.02 -0.04 0.00 0.06 0.00 0.00 31.60 32.17 2wh5 h MET 81 CO 0.03 0.07 0.47 1.03 1.06 0.00 0.00 176.91 179.56 2wh5 h SER 82 N 0.10 0.75 0.60 1.22 0.87 -1.37 -1.55 113.55 114.17 2wh5 h SER 82 Ca 0.13 -0.01 -0.16 0.00 -1.23 0.00 0.00 61.79 60.52 2wh5 h SER 82 Cb 0.17 -0.17 -0.02 0.00 -0.44 0.00 0.00 62.40 61.93 2wh5 h SER 82 CO -0.21 0.52 -0.72 0.00 -0.53 0.00 0.00 176.83 175.89 2wh5 h ALA 83 N 1.58 0.77 -0.49 6.23 0.00 -0.40 -1.85 119.26 125.11 2wh5 h ALA 83 Ca 0.28 -0.64 -0.03 0.00 0.00 0.00 0.00 54.91 54.52 2wh5 h ALA 83 Cb 0.05 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 2wh5 h ALA 83 CO -0.08 0.85 0.17 -0.92 0.00 0.00 0.00 179.25 179.28 2wh5 h TYR 84 N 0.06 0.76 -0.31 0.00 5.03 -0.12 -0.09 116.97 122.31 2wh5 h TYR 84 Ca -0.01 -0.07 -0.13 0.00 2.58 0.00 0.00 58.73 61.10 2wh5 h TYR 84 Cb 1.27 -0.22 -0.01 0.00 1.55 0.00 0.00 36.73 39.31 2wh5 h TYR 84 CO 0.01 0.66 -0.34 0.82 -1.32 0.00 0.00 178.16 177.99 2wh5 h ILE 85 N 0.65 1.28 -0.42 1.81 2.04 -1.22 0.08 117.51 121.74 2wh5 h ILE 85 Ca 0.16 -1.49 -0.08 0.00 1.00 0.00 0.00 64.86 64.45 2wh5 h ILE 85 Cb 0.24 1.41 -0.02 0.00 -0.74 0.00 0.00 36.82 37.71 2wh5 h ILE 85 CO -0.01 0.48 -0.09 0.74 0.00 0.00 0.00 178.15 179.28 2wh5 h THR 86 N 0.58 1.25 -0.31 -0.27 2.02 -1.04 -1.13 112.91 114.01 2wh5 h THR 86 Ca 0.06 -1.10 -0.17 0.00 0.77 0.00 0.00 66.41 65.97 2wh5 h THR 86 Cb 0.86 1.03 -0.00 0.00 -1.74 0.00 0.00 68.15 68.29 2wh5 h THR 86 CO 0.07 0.38 -0.46 -0.08 0.37 0.00 0.00 175.52 175.80 2wh5 h GLU 87 N 0.66 0.86 -0.72 6.66 4.57 -0.63 -2.17 114.58 123.81 2wh5 h GLU 87 Ca 0.12 -0.51 0.08 0.00 -1.18 0.00 0.00 59.36 57.87 2wh5 h GLU 87 Cb 0.54 0.04 -0.07 0.00 -0.16 0.00 0.00 28.75 29.11 2wh5 h GLU 87 CO 0.03 1.15 0.39 1.98 -1.18 0.00 0.00 179.01 181.38 2wh5 h MET 88 N 0.65 0.66 -0.47 1.92 4.05 -0.73 -0.07 114.93 120.94 2wh5 h MET 88 Ca 0.03 -0.04 -0.08 0.00 -0.28 0.00 0.00 59.70 59.33 2wh5 h MET 88 Cb 1.06 -0.15 -0.02 0.00 -0.80 0.00 0.00 31.60 31.69 2wh5 h MET 88 CO 0.11 0.43 -0.03 0.87 0.23 0.00 0.00 176.91 178.52 2wh5 h LYS 89 N 0.68 0.80 -0.04 0.39 1.57 -1.07 -0.69 116.57 118.20 2wh5 h LYS 89 Ca 0.34 -0.23 -0.00 0.00 -1.87 0.00 0.00 60.65 58.89 2wh5 h LYS 89 Cb 0.29 -0.09 -0.00 0.00 0.08 0.00 0.00 32.23 32.52 2wh5 h LYS 89 CO -0.23 0.82 0.01 1.25 -0.57 0.00 0.00 179.45 180.73 2wh5 h LEU 90 N 0.74 0.07 -0.36 2.94 5.85 -0.68 -0.22 115.31 123.64 2wh5 h LEU 90 Ca 0.14 -0.22 -0.05 0.00 0.84 0.00 0.00 57.88 58.59 2wh5 h LEU 90 Cb 0.49 -0.02 -0.01 0.00 0.37 0.00 0.00 40.66 41.49 2wh5 h LEU 90 CO 0.02 0.27 0.02 0.58 -0.34 0.00 0.00 178.44 178.99 2wh5 h VAL 91 N -0.14 1.25 -0.76 1.05 2.07 -1.00 -2.31 116.25 116.42 2wh5 h VAL 91 Ca 0.01 -0.95 0.06 0.00 0.82 0.00 0.00 66.70 66.65 2wh5 h VAL 91 Cb 0.22 1.16 -0.06 0.00 -1.52 0.00 0.00 31.29 31.10 2wh5 h VAL 91 CO -0.00 0.32 0.45 0.00 0.02 0.00 0.00 177.57 178.36 2wh5 h ALA 92 N 0.88 1.03 -0.86 1.67 0.00 -1.10 -1.36 119.26 119.52 2wh5 h ALA 92 Ca 0.10 0.00 0.01 0.00 0.00 0.00 0.00 54.91 55.02 2wh5 h ALA 92 Cb 0.43 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 18.00 2wh5 h ALA 92 CO 0.02 0.17 0.57 0.37 0.00 0.00 0.00 179.25 180.37 2wh5 h GLN 93 N 0.83 1.13 0.81 0.00 5.75 -0.81 -2.21 115.11 120.62 2wh5 h GLN 93 Ca 0.33 -0.07 -0.04 0.00 -0.15 0.00 0.00 58.65 58.73 2wh5 h GLN 93 Cb 0.17 -0.26 0.00 0.00 1.07 0.00 0.00 27.48 28.46 2wh5 h GLN 93 CO -0.17 0.75 -0.44 -0.22 -2.65 0.00 0.00 178.83 176.10 2wh5 h LYS 94 N 1.17 -1.11 0.00 1.69 3.64 -0.73 -2.48 116.57 118.74 2wh5 h LYS 94 Ca 0.31 0.08 0.00 0.00 -1.27 0.00 0.00 60.65 59.77 2wh5 h LYS 94 Cb -0.14 0.25 0.00 0.00 -0.41 0.00 0.00 32.23 31.94 2wh5 h LYS 94 CO -0.07 -0.74 0.23 0.28 -2.27 0.00 0.00 179.45 176.88 2wh5 h VAL 95 N -1.16 0.00 0.03 2.00 2.07 -1.00 0.13 116.25 118.33 2wh5 h VAL 95 Ca -0.11 0.00 -0.23 0.00 0.82 0.00 0.00 66.70 67.18 2wh5 h VAL 95 Cb 0.91 0.71 -0.02 0.00 -1.52 0.00 0.00 31.29 31.37 2wh5 h VAL 95 CO 0.15 0.00 -1.08 0.40 0.02 0.00 0.00 177.57 177.06 2wh5 h ILE 96 N 0.00 1.64 -0.03 4.57 2.04 -0.94 -3.51 117.51 121.28 2wh5 h ILE 96 Ca 0.00 -3.32 0.00 0.00 1.00 0.00 0.00 64.86 62.54 2wh5 h ILE 96 Cb 0.46 2.87 0.00 0.00 -0.74 0.00 0.00 36.82 39.40 2wh5 h ILE 96 CO 0.00 0.95 0.00 0.47 0.00 0.00 0.00 178.15 179.57