#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wh5 n LYS 10 N 0.00 0.64 -0.07 3.69 4.76 -1.26 -2.51 118.16 123.41 2wh5 n LYS 10 Ca 0.00 0.26 -0.08 0.00 -2.87 0.00 0.00 58.31 55.62 2wh5 n LYS 10 Cb 0.00 -1.77 -0.01 0.00 -1.84 0.00 0.00 35.03 31.41 2wh5 n LYS 10 CO 0.00 0.00 0.00 1.96 -1.37 0.00 0.00 177.40 177.99 2wh5 h GLN 11 N 0.00 0.25 0.09 1.97 4.20 -2.00 -1.40 115.11 118.22 2wh5 h GLN 11 Ca -0.30 -0.02 0.00 0.00 0.06 0.00 0.00 58.65 58.39 2wh5 h GLN 11 Cb 2.01 -0.06 -0.01 0.00 0.30 0.00 0.00 27.48 29.73 2wh5 h GLN 11 CO 0.07 0.17 -0.07 0.35 -0.67 0.00 0.00 178.83 178.68 2wh5 h PHE 12 N 0.26 -0.19 -0.76 2.96 3.57 -1.88 0.17 116.94 121.06 2wh5 h PHE 12 Ca 0.11 -0.00 0.18 0.00 3.53 0.00 0.00 57.97 61.78 2wh5 h PHE 12 Cb 0.04 0.07 -0.12 0.00 2.79 0.00 0.00 35.95 38.73 2wh5 h PHE 12 CO -0.10 -0.12 0.14 1.96 -2.23 0.00 0.00 178.31 177.96 2wh5 h GLN 13 N -0.17 0.21 0.27 1.11 7.50 -1.35 -0.49 115.11 122.18 2wh5 h GLN 13 Ca -0.00 -0.01 -0.01 0.00 0.50 0.00 0.00 58.65 59.12 2wh5 h GLN 13 Cb 0.16 -0.05 0.00 0.00 0.05 0.00 0.00 27.48 27.64 2wh5 h GLN 13 CO -0.01 0.14 -0.13 0.00 -1.50 0.00 0.00 178.83 177.33 2wh5 h ALA 14 N 1.66 -0.36 -0.86 3.87 0.00 -0.93 -2.99 119.26 119.65 2wh5 h ALA 14 Ca 0.44 -0.20 0.22 0.00 0.00 0.00 0.00 54.91 55.37 2wh5 h ALA 14 Cb 0.78 0.14 -0.14 0.00 0.00 0.00 0.00 17.79 18.57 2wh5 h ALA 14 CO -0.57 -0.48 0.20 0.00 0.00 0.00 0.00 179.25 178.40 2wh5 h ALA 15 N -0.26 1.20 -0.88 0.00 0.00 -0.23 0.14 119.26 119.23 2wh5 h ALA 15 Ca -0.04 0.23 -0.00 0.00 0.00 0.00 0.00 54.91 55.10 2wh5 h ALA 15 Cb 0.51 0.33 -0.04 0.00 0.00 0.00 0.00 17.79 18.59 2wh5 h ALA 15 CO 0.06 -0.45 0.54 0.28 0.00 0.00 0.00 179.25 179.68 2wh5 h VAL 16 N 0.20 1.24 -0.49 0.00 2.07 -1.09 -2.10 116.25 116.07 2wh5 h VAL 16 Ca 0.53 -0.50 -0.02 0.00 0.82 0.00 0.00 66.70 67.53 2wh5 h VAL 16 Cb 1.05 -0.01 -0.02 0.00 -1.52 0.00 0.00 31.29 30.78 2wh5 h VAL 16 CO -0.65 0.24 0.22 0.28 0.02 0.00 0.00 177.57 177.68 2wh5 h SER 17 N 1.20 0.66 0.04 0.57 0.02 -0.59 -0.52 113.55 114.93 2wh5 h SER 17 Ca 0.32 -0.15 0.02 0.00 -0.84 0.00 0.00 61.79 61.15 2wh5 h SER 17 Cb -0.07 -0.17 -0.04 0.00 0.14 0.00 0.00 62.40 62.26 2wh5 h SER 17 CO -0.06 0.62 -0.22 0.58 -1.14 0.00 0.00 176.83 176.61 2wh5 h VAL 18 N 0.65 0.49 -0.92 2.27 2.07 -1.02 -1.15 116.25 118.63 2wh5 h VAL 18 Ca 0.17 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.73 2wh5 h VAL 18 Cb 0.15 0.49 -0.06 0.00 -1.52 0.00 0.00 31.29 30.35 2wh5 h VAL 18 CO -0.02 0.00 0.60 0.40 0.02 0.00 0.00 177.57 178.58 2wh5 h ILE 19 N -0.37 1.13 0.00 4.57 1.08 -1.17 -1.59 117.51 121.15 2wh5 h ILE 19 Ca 0.05 -0.39 0.00 0.00 -0.39 0.00 0.00 64.86 64.13 2wh5 h ILE 19 Cb 0.43 -0.10 0.00 0.00 -3.07 0.00 0.00 36.82 34.09 2wh5 h ILE 19 CO -0.18 0.21 0.00 1.56 -0.69 0.00 0.00 178.15 179.05 2wh5 h GLN 20 N 1.13 0.00 -0.31 2.37 4.20 -0.75 -3.17 115.11 118.57 2wh5 h GLN 20 Ca 0.38 0.00 0.00 0.00 0.06 0.00 0.00 58.65 59.09 2wh5 h GLN 20 Cb 0.07 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.85 2wh5 h GLN 20 CO -0.12 0.00 0.00 0.09 -0.67 0.00 0.00 178.83 178.13 2wh5 n ASN 21 N -2.99 3.17 -4.28 1.46 3.02 -0.47 -4.98 115.26 110.19 2wh5 n ASN 21 Ca 0.02 -2.29 -0.29 0.00 -0.03 0.00 0.00 54.58 51.98 2wh5 n ASN 21 Cb 0.36 -0.31 0.20 0.00 -0.61 0.00 0.00 39.78 39.42 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 -1.52 1.24 0.22 3.41 1.02 -0.76 -5.03 118.68 117.25 2wh5 s LEU 22 Ca 0.28 0.87 -0.12 0.00 0.02 0.00 0.00 54.13 55.18 2wh5 s LEU 22 Cb 0.18 -2.85 -0.07 0.00 0.02 0.00 0.00 46.19 43.47 2wh5 s LEU 22 CO 0.13 -3.54 0.59 -2.16 0.02 0.00 0.00 176.35 171.39 2wh5 s PRO 23 N -5.22 3.90 0.42 1.29 0.05 -1.26 -4.98 135.00 129.20 2wh5 s PRO 23 Ca 0.68 0.43 0.11 0.00 0.05 0.00 0.00 61.00 62.27 2wh5 s PRO 23 Cb -0.14 -2.70 0.96 0.00 0.05 0.00 0.00 34.50 32.67 2wh5 s PRO 23 CO 0.56 0.34 2.01 1.57 0.05 0.00 0.00 177.00 181.53 2wh5 h LYS 24 N 2.82 0.46 -4.49 4.56 -0.00 -1.99 -3.41 116.57 114.52 2wh5 h LYS 24 Ca -0.48 -0.03 -0.41 0.00 -0.00 0.00 0.00 60.65 59.74 2wh5 h LYS 24 Cb 1.18 -0.10 -0.31 0.00 -0.00 0.00 0.00 32.23 33.00 2wh5 h LYS 24 CO 0.67 0.31 -0.78 -0.80 -0.00 0.00 0.00 179.45 178.85 2wh5 s ASN 25 N -6.41 1.09 0.00 7.07 -0.87 -1.26 -5.13 114.94 109.43 2wh5 s ASN 25 Ca -0.08 -0.17 0.00 0.00 -1.57 0.00 0.00 52.86 51.04 2wh5 s ASN 25 Cb 0.19 -0.30 0.00 0.00 -0.02 0.00 0.00 41.25 41.12 2wh5 s ASN 25 CO 0.74 0.05 0.00 0.61 -2.57 0.00 0.00 177.10 175.93 2wh5 n GLY 26 N 3.32 3.15 0.21 0.66 0.00 -1.26 -5.05 105.19 106.23 2wh5 n GLY 26 Ca -0.18 -1.11 -0.08 0.00 0.00 0.00 0.00 46.02 44.64 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 0.58 -3.10 1.61 4.64 -2.01 -3.42 113.55 111.86 2wh5 h SER 27 Ca 0.00 -0.29 -0.61 0.00 -0.47 0.00 0.00 61.79 60.42 2wh5 h SER 27 Cb 0.00 -0.17 -0.09 0.00 -0.31 0.00 0.00 62.40 61.83 2wh5 h SER 27 CO 0.00 0.98 -0.38 -0.47 -0.87 0.00 0.00 176.83 176.09 2wh5 s TYR 28 N -4.08 3.52 -0.31 4.77 5.04 -1.26 -5.09 117.35 119.94 2wh5 s TYR 28 Ca -0.07 0.57 -0.07 0.00 -2.44 0.00 0.00 57.07 55.07 2wh5 s TYR 28 Cb 0.12 -2.20 0.02 0.00 0.35 0.00 0.00 41.96 40.25 2wh5 s TYR 28 CO 0.83 0.42 0.09 -0.98 -1.34 0.00 0.00 175.55 174.57 2wh5 s ARG 29 N -0.11 2.90 0.37 4.97 1.70 -1.26 -5.04 118.95 122.47 2wh5 s ARG 29 Ca 0.15 -0.99 -0.27 0.00 -0.47 0.00 0.00 55.73 54.15 2wh5 s ARG 29 Cb -0.13 -3.42 -0.09 0.00 -0.57 0.00 0.00 34.95 30.74 2wh5 s ARG 29 CO 0.04 -0.54 1.30 -2.14 -1.08 0.00 0.00 175.30 172.88 2wh5 s PRO 30 N 1.46 4.16 0.65 3.89 0.02 -1.26 -5.01 135.00 138.91 2wh5 s PRO 30 Ca 0.01 2.18 -0.13 0.00 0.02 0.00 0.00 61.00 63.08 2wh5 s PRO 30 Cb -0.18 -2.90 -0.01 0.00 0.02 0.00 0.00 34.50 31.42 2wh5 s PRO 30 CO 0.03 -0.34 1.05 -1.54 -0.33 0.00 0.00 177.00 175.87 2wh5 s SER 31 N -0.63 5.60 0.12 2.53 1.04 -1.26 -4.86 113.70 116.25 2wh5 s SER 31 Ca 0.53 1.67 -0.24 0.00 0.48 0.00 0.00 55.95 58.39 2wh5 s SER 31 Cb -0.39 -2.51 -0.07 0.00 0.10 0.00 0.00 66.02 63.16 2wh5 s SER 31 CO 0.51 -1.29 1.67 1.88 0.98 0.00 0.00 173.24 176.98 2wh5 h TYR 32 N -0.26 -0.45 -0.82 5.02 0.05 -1.99 0.07 116.97 118.60 2wh5 h TYR 32 Ca -0.45 0.01 0.20 0.00 0.05 0.00 0.00 58.73 58.54 2wh5 h TYR 32 Cb 1.21 0.20 -0.14 0.00 1.01 0.00 0.00 36.73 39.01 2wh5 h TYR 32 CO 0.61 -0.25 0.06 1.49 -1.05 0.00 0.00 178.16 179.02 2wh5 h GLU 33 N -0.29 0.11 -0.07 4.88 4.57 -1.98 0.33 114.58 122.13 2wh5 h GLU 33 Ca 0.05 -0.01 -0.00 0.00 -1.18 0.00 0.00 59.36 58.22 2wh5 h GLU 33 Cb 0.35 -0.03 -0.00 0.00 -0.16 0.00 0.00 28.75 28.91 2wh5 h GLU 33 CO -0.15 0.08 0.04 0.93 -1.18 0.00 0.00 179.01 178.72 2wh5 h GLU 34 N 0.12 0.10 -0.60 1.92 5.08 -1.57 -0.24 114.58 119.38 2wh5 h GLU 34 Ca 0.47 -0.01 0.06 0.00 -1.00 0.00 0.00 59.36 58.88 2wh5 h GLU 34 Cb 0.87 -0.02 -0.05 0.00 0.50 0.00 0.00 28.75 30.05 2wh5 h GLU 34 CO -0.70 0.15 0.31 0.52 -1.00 0.00 0.00 179.01 178.29 2wh5 h MET 35 N 0.02 0.56 -0.20 2.33 2.86 0.19 -1.53 114.93 119.15 2wh5 h MET 35 Ca 0.02 -0.03 -0.08 0.00 -2.06 0.00 0.00 59.70 57.55 2wh5 h MET 35 Cb 0.08 -0.13 -0.01 0.00 0.06 0.00 0.00 31.60 31.60 2wh5 h MET 35 CO -0.00 0.37 -0.23 -0.07 1.06 0.00 0.00 176.91 178.04 2wh5 h LEU 36 N 0.57 0.35 0.04 1.22 3.38 -0.10 -0.64 115.31 120.14 2wh5 h LEU 36 Ca 0.28 -0.11 -0.00 0.00 0.09 0.00 0.00 57.88 58.14 2wh5 h LEU 36 Cb 0.21 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 40.86 2wh5 h LEU 36 CO -0.20 0.59 -0.02 0.03 0.09 0.00 0.00 178.44 178.93 2wh5 h ARG 37 N 0.32 -0.05 -0.54 1.13 2.47 -0.47 0.10 114.38 117.34 2wh5 h ARG 37 Ca 0.05 0.00 -0.03 0.00 -1.26 0.00 0.00 59.98 58.75 2wh5 h ARG 37 Cb 0.58 0.01 -0.02 0.00 -1.65 0.00 0.00 29.97 28.89 2wh5 h ARG 37 CO 0.04 0.11 0.22 0.74 0.56 0.00 0.00 179.97 181.64 2wh5 h PHE 38 N -0.21 0.82 0.22 3.04 0.04 -0.97 -1.63 116.94 118.25 2wh5 h PHE 38 Ca -0.01 -0.06 -0.01 0.00 2.80 0.00 0.00 57.97 60.69 2wh5 h PHE 38 Cb 0.19 -0.25 0.00 0.00 2.20 0.00 0.00 35.95 38.09 2wh5 h PHE 38 CO -0.02 0.67 -0.10 -0.92 -0.60 0.00 0.00 178.31 177.33 2wh5 h TYR 39 N 0.73 -0.27 -0.69 -0.55 3.20 -1.01 -1.33 116.97 117.06 2wh5 h TYR 39 Ca 0.18 -0.01 -0.03 0.00 3.14 0.00 0.00 58.73 62.01 2wh5 h TYR 39 Cb 0.19 0.09 -0.03 0.00 1.54 0.00 0.00 36.73 38.52 2wh5 h TYR 39 CO 0.01 -0.12 0.31 0.66 -1.64 0.00 0.00 178.16 177.37 2wh5 h SER 40 N -0.35 0.92 -0.52 -2.11 4.64 -0.64 -1.13 113.55 114.36 2wh5 h SER 40 Ca -0.03 -0.15 -0.11 0.00 -0.47 0.00 0.00 61.79 61.03 2wh5 h SER 40 Cb 0.27 -0.24 -0.02 0.00 -0.31 0.00 0.00 62.40 62.10 2wh5 h SER 40 CO 0.05 0.82 -0.12 1.88 -0.87 0.00 0.00 176.83 178.59 2wh5 h TYR 41 N 0.97 1.13 -0.29 4.77 0.05 -1.26 -2.03 116.97 120.31 2wh5 h TYR 41 Ca 0.23 -0.24 -0.00 0.00 0.05 0.00 0.00 58.73 58.77 2wh5 h TYR 41 Cb 0.16 -0.28 -0.01 0.00 1.01 0.00 0.00 36.73 37.61 2wh5 h TYR 41 CO 0.01 1.06 0.18 -0.92 -1.05 0.00 0.00 178.16 177.44 2wh5 h TYR 42 N 0.88 0.38 -0.64 4.88 3.20 -0.87 0.27 116.97 125.07 2wh5 h TYR 42 Ca 0.13 0.00 -0.09 0.00 3.14 0.00 0.00 58.73 61.91 2wh5 h TYR 42 Cb 0.69 -0.12 -0.02 0.00 1.54 0.00 0.00 36.73 38.81 2wh5 h TYR 42 CO 0.05 0.27 0.05 0.87 -1.64 0.00 0.00 178.16 177.76 2wh5 h LYS 43 N 0.37 1.09 -0.33 1.82 1.79 -1.16 0.16 116.57 120.32 2wh5 h LYS 43 Ca 0.10 -0.33 0.00 0.00 -2.18 0.00 0.00 60.65 58.25 2wh5 h LYS 43 Cb 0.00 -0.11 -0.02 0.00 -1.58 0.00 0.00 32.23 30.53 2wh5 h LYS 43 CO -0.02 1.04 0.21 0.37 -1.08 0.00 0.00 179.45 179.97 2wh5 h GLN 44 N 1.01 0.43 0.17 3.15 5.75 -1.08 0.34 115.11 124.88 2wh5 h GLN 44 Ca 0.19 -0.03 -0.01 0.00 -0.15 0.00 0.00 58.65 58.65 2wh5 h GLN 44 Cb 0.51 -0.10 0.00 0.00 1.07 0.00 0.00 27.48 28.97 2wh5 h GLN 44 CO 0.02 0.29 -0.08 0.00 -2.65 0.00 0.00 178.83 176.41 2wh5 h ALA 45 N 1.11 -0.23 0.08 3.38 0.00 -0.14 -0.23 119.26 123.23 2wh5 h ALA 45 Ca 0.12 -0.06 -0.27 0.00 0.00 0.00 0.00 54.91 54.70 2wh5 h ALA 45 Cb -0.04 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 2wh5 h ALA 45 CO -0.03 -0.61 -1.30 1.79 0.00 0.00 0.00 179.25 179.11 2wh5 h THR 46 N -0.26 1.41 0.00 0.00 1.35 -0.52 -3.38 112.91 111.50 2wh5 h THR 46 Ca -0.02 -3.06 0.00 0.00 -0.55 0.00 0.00 66.41 62.78 2wh5 h THR 46 Cb 0.20 2.83 0.00 0.00 -1.73 0.00 0.00 68.15 69.45 2wh5 h THR 46 CO 0.04 0.86 0.00 0.23 -0.25 0.00 0.00 175.52 176.40 2wh5 n MET 47 N -3.42 -0.86 0.00 4.72 2.81 0.12 -5.07 117.12 115.42 2wh5 n MET 47 Ca -0.09 -0.46 0.00 0.00 -1.81 0.00 0.00 57.70 55.34 2wh5 n MET 47 Cb 1.01 -0.95 0.00 0.00 -0.71 0.00 0.00 33.22 32.57 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 -0.01 -0.96 3.59 3.03 0.00 -0.10 -4.87 105.19 105.88 2wh5 n GLY 48 Ca 0.00 -1.20 -0.37 0.00 0.00 0.00 0.00 46.02 44.45 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 -0.01 0.68 -2.21 1.61 -0.02 -1.26 -4.22 135.00 129.56 2wh5 n PRO 49 Ca 0.00 0.28 -0.43 0.00 -2.02 0.00 0.00 63.50 61.33 2wh5 n PRO 49 Cb 0.00 -2.11 -0.02 0.00 -0.02 0.00 0.00 33.50 31.35 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 9.26 1.37 -4.93 0.00 4.77 -1.26 -4.98 117.00 121.22 2wh5 n LEU 51 Ca 0.19 -1.37 -0.25 0.00 -0.03 0.00 0.00 56.01 54.55 2wh5 n LEU 51 Cb 0.47 0.00 0.04 0.00 -2.33 0.00 0.00 43.42 41.60 2wh5 n LEU 51 CO 0.69 0.34 0.50 0.68 -1.33 0.00 0.00 177.39 178.27 2wh5 s VAL 52 N -0.64 3.31 0.39 4.08 -7.23 -1.26 -5.06 120.40 113.99 2wh5 s VAL 52 Ca 0.00 -0.19 -0.23 0.00 -1.81 0.00 0.00 61.98 59.74 2wh5 s VAL 52 Cb 0.00 -3.31 -0.10 0.00 0.56 0.00 0.00 36.38 33.52 2wh5 s VAL 52 CO 0.00 -0.30 0.96 -2.16 -0.31 0.00 0.00 175.10 173.29 2wh5 s PRO 53 N -4.96 4.34 0.06 4.82 0.05 -1.26 -5.00 135.00 133.05 2wh5 s PRO 53 Ca 0.55 1.24 -0.31 0.00 0.05 0.00 0.00 61.00 62.53 2wh5 s PRO 53 Cb -0.10 -2.43 -0.07 0.00 0.05 0.00 0.00 34.50 31.94 2wh5 s PRO 53 CO 0.43 0.06 1.40 0.50 0.05 0.00 0.00 177.00 179.44 2wh5 s ARG 54 N -2.71 4.30 0.97 4.56 3.52 -1.26 -4.99 118.95 123.34 2wh5 s ARG 54 Ca 0.58 2.03 -0.14 0.00 -0.13 0.00 0.00 55.73 58.07 2wh5 s ARG 54 Cb -0.14 -3.41 0.00 0.00 -1.56 0.00 0.00 34.95 29.85 2wh5 s ARG 54 CO 0.18 -0.50 0.17 -2.30 -0.81 0.00 0.00 175.30 172.04 2wh5 n PRO 55 N 4.62 -0.28 -0.12 5.12 -0.02 -1.26 -5.01 135.00 138.05 2wh5 n PRO 55 Ca 0.12 -0.05 0.00 0.00 -2.02 0.00 0.00 63.50 61.55 2wh5 n PRO 55 Cb 0.43 -1.69 0.00 0.00 -0.02 0.00 0.00 33.50 32.22 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 1.88 0.58 0.19 -1.23 0.00 -1.26 -4.76 105.19 100.60 2wh5 n GLY 56 Ca 0.05 -1.86 -0.02 0.00 0.00 0.00 0.00 46.02 44.19 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 -0.12 0.27 -0.03 1.61 3.57 -2.01 -2.29 116.94 117.94 2wh5 h PHE 57 Ca 0.00 -0.07 0.00 0.00 3.53 0.00 0.00 57.97 61.43 2wh5 h PHE 57 Cb 0.00 -0.06 0.00 0.00 2.79 0.00 0.00 35.95 38.68 2wh5 h PHE 57 CO 0.00 0.62 0.00 0.91 -2.23 0.00 0.00 178.31 177.61 2wh5 n TRP 58 N -4.02 0.04 -3.06 0.41 7.02 -1.26 -4.08 117.44 112.49 2wh5 n TRP 58 Ca -0.02 -0.02 -0.26 0.00 -1.02 0.00 0.00 57.50 56.19 2wh5 n TRP 58 Cb 0.48 0.00 -0.05 0.00 -2.42 0.00 0.00 31.31 29.33 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 -0.58 3.88 -0.22 -0.99 2.03 -0.86 -4.92 116.55 114.89 2wh5 n ASP 59 Ca 0.17 -3.55 0.02 0.00 0.52 0.00 0.00 54.79 51.95 2wh5 n ASP 59 Cb 0.14 -0.59 0.12 0.00 -0.72 0.00 0.00 41.12 40.07 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 3.24 0.13 -0.57 -0.67 0.11 -1.75 -0.06 132.00 132.43 2wh5 h PRO 60 Ca 0.14 -0.01 -0.10 0.00 0.11 0.00 0.00 66.00 66.14 2wh5 h PRO 60 Cb 0.59 -0.03 -0.02 0.00 0.11 0.00 0.00 31.00 31.65 2wh5 h PRO 60 CO 0.78 0.09 -0.03 0.82 -0.21 0.00 0.00 178.00 179.45 2wh5 h ILE 61 N 0.14 1.27 -0.83 4.15 2.04 -1.94 -1.02 117.51 121.32 2wh5 h ILE 61 Ca 0.35 -1.17 0.03 0.00 1.00 0.00 0.00 64.86 65.07 2wh5 h ILE 61 Cb 0.58 0.87 -0.05 0.00 -0.74 0.00 0.00 36.82 37.49 2wh5 h ILE 61 CO -0.55 0.42 0.54 1.23 0.00 0.00 0.00 178.15 179.80 2wh5 h GLY 62 N 0.92 1.17 1.06 5.37 0.00 -1.66 -1.31 103.07 108.61 2wh5 h GLY 62 Ca 0.16 -0.40 -0.08 0.00 0.00 0.00 0.00 47.33 47.01 2wh5 h GLY 62 CO 0.03 0.35 0.12 3.21 0.00 0.00 0.00 176.54 180.26 2wh5 h ARG 63 N 1.03 1.10 -0.13 4.80 3.08 -0.28 -0.52 114.38 123.45 2wh5 h ARG 63 Ca 0.33 -0.29 -0.01 0.00 0.07 0.00 0.00 59.98 60.07 2wh5 h ARG 63 Cb 0.02 -0.13 -0.01 0.00 0.08 0.00 0.00 29.97 29.94 2wh5 h ARG 63 CO -0.09 1.00 0.03 1.88 -1.07 0.00 0.00 179.97 181.71 2wh5 h TYR 64 N 1.02 0.23 -0.88 3.04 0.05 -0.73 -0.12 116.97 119.57 2wh5 h TYR 64 Ca 0.20 -0.03 -0.01 0.00 0.05 0.00 0.00 58.73 58.95 2wh5 h TYR 64 Cb 0.42 -0.06 -0.04 0.00 1.01 0.00 0.00 36.73 38.06 2wh5 h TYR 64 CO 0.03 0.39 0.53 0.87 -1.05 0.00 0.00 178.16 178.92 2wh5 h LYS 65 N 0.01 1.20 -0.09 4.88 1.57 -1.20 -0.35 116.57 122.59 2wh5 h LYS 65 Ca 0.04 -0.11 -0.04 0.00 -1.87 0.00 0.00 60.65 58.67 2wh5 h LYS 65 Cb 0.28 -0.25 -0.00 0.00 0.08 0.00 0.00 32.23 32.33 2wh5 h LYS 65 CO 0.00 0.84 -0.09 2.35 -0.57 0.00 0.00 179.45 181.98 2wh5 h TRP 66 N 1.22 0.27 -0.95 -1.35 7.01 -0.94 -1.34 115.95 119.87 2wh5 h TRP 66 Ca 0.32 -0.08 0.04 0.00 2.11 0.00 0.00 58.89 61.27 2wh5 h TRP 66 Cb -0.04 -0.06 -0.05 0.00 -2.10 0.00 0.00 29.16 26.91 2wh5 h TRP 66 CO 0.01 0.65 0.62 -0.44 -2.79 0.00 0.00 178.44 176.49 2wh5 h ASP 67 N -0.18 1.03 0.30 2.65 3.32 -0.77 0.30 116.42 123.07 2wh5 h ASP 67 Ca 0.02 -0.01 -0.01 0.00 0.02 0.00 0.00 57.03 57.04 2wh5 h ASP 67 Cb 0.61 -0.24 0.00 0.00 0.22 0.00 0.00 39.33 39.92 2wh5 h ASP 67 CO 0.02 0.70 -0.15 0.00 -1.72 0.00 0.00 179.24 178.10 2wh5 h ALA 68 N 1.45 -0.41 0.43 3.45 0.00 -0.93 -1.55 119.26 121.70 2wh5 h ALA 68 Ca 0.38 -0.10 -0.02 0.00 0.00 0.00 0.00 54.91 55.17 2wh5 h ALA 68 Cb 0.01 0.16 -0.00 0.00 0.00 0.00 0.00 17.79 17.96 2wh5 h ALA 68 CO -0.12 -0.71 -0.26 2.35 0.00 0.00 0.00 179.25 180.52 2wh5 h TRP 69 N -0.45 -0.67 -0.62 0.00 7.01 -0.82 -2.84 115.95 117.57 2wh5 h TRP 69 Ca -0.04 -0.01 0.18 0.00 2.11 0.00 0.00 58.89 61.13 2wh5 h TRP 69 Cb 0.34 0.24 -0.02 0.00 -2.10 0.00 0.00 29.16 27.61 2wh5 h TRP 69 CO -0.05 -0.40 0.46 -0.97 -2.79 0.00 0.00 178.44 174.70 2wh5 h ASN 70 N -0.65 0.00 0.52 2.65 -1.24 -0.36 -0.18 115.58 116.32 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 0.53 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.58 2wh5 h ASN 70 CO 0.05 0.00 0.00 -1.54 -1.29 0.00 0.00 177.43 174.65 2wh5 n SER 71 N -4.27 0.21 0.06 1.15 3.41 -0.59 -1.61 113.62 111.99 2wh5 n SER 71 Ca 0.12 0.56 0.13 0.00 -0.26 0.00 0.00 58.87 59.41 2wh5 n SER 71 Cb 0.70 -0.60 0.34 0.00 -0.26 0.00 0.00 64.21 64.40 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 -1.74 0.63 0.00 1.04 4.77 -0.08 -4.98 117.00 116.64 2wh5 n LEU 72 Ca 0.03 0.39 0.00 0.00 -0.03 0.00 0.00 56.01 56.40 2wh5 n LEU 72 Cb 0.17 -0.29 0.00 0.00 -2.33 0.00 0.00 43.42 40.97 2wh5 n LEU 72 CO 0.14 -0.08 0.00 0.61 -1.33 0.00 0.00 177.39 176.73 2wh5 n GLY 73 N 1.37 3.60 1.19 -0.72 0.00 -0.63 -2.38 105.19 107.62 2wh5 n GLY 73 Ca 0.05 0.04 0.07 0.00 0.00 0.00 0.00 46.02 46.18 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 2.86 -1.50 1.61 4.76 -1.26 -4.43 118.16 134.19 2wh5 n LYS 74 Ca 0.00 -2.07 -0.48 0.00 -2.87 0.00 0.00 58.31 52.89 2wh5 n LYS 74 Cb 0.00 -1.67 -0.03 0.00 -1.84 0.00 0.00 35.03 31.49 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 0.83 0.67 -1.36 1.97 0.00 -1.00 -4.90 117.12 113.33 2wh5 n MET 75 Ca 0.19 0.23 -0.33 0.00 -0.00 0.00 0.00 57.70 57.79 2wh5 n MET 75 Cb 0.64 -1.49 0.09 0.00 0.00 0.00 0.00 33.22 32.46 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 -0.58 4.27 0.12 6.12 1.04 -1.26 -4.73 113.70 118.68 2wh5 s SER 76 Ca 0.66 2.14 -0.17 0.00 0.48 0.00 0.00 55.95 59.06 2wh5 s SER 76 Cb -0.87 -2.56 -0.04 0.00 0.10 0.00 0.00 66.02 62.65 2wh5 s SER 76 CO 0.57 -2.20 1.65 0.03 0.98 0.00 0.00 173.24 174.26 2wh5 h ARG 77 N -0.62 0.49 -0.61 4.02 3.08 -1.89 -2.35 114.38 116.49 2wh5 h ARG 77 Ca -0.46 -0.09 0.11 0.00 0.07 0.00 0.00 59.98 59.61 2wh5 h ARG 77 Cb 1.27 -0.08 -0.08 0.00 0.08 0.00 0.00 29.97 31.16 2wh5 h ARG 77 CO 0.50 0.50 0.16 0.93 -1.07 0.00 0.00 179.97 180.99 2wh5 h GLU 78 N 0.37 0.29 -0.26 0.04 5.08 -1.93 -1.60 114.58 116.56 2wh5 h GLU 78 Ca 0.11 -0.02 -0.11 0.00 -1.00 0.00 0.00 59.36 58.34 2wh5 h GLU 78 Cb 0.20 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.38 2wh5 h GLU 78 CO -0.01 0.19 -0.31 1.49 -1.00 0.00 0.00 179.01 179.38 2wh5 h GLU 79 N 0.30 0.54 -0.27 2.33 4.81 -1.86 -1.83 114.58 118.60 2wh5 h GLU 79 Ca 0.32 -0.23 -0.09 0.00 -0.13 0.00 0.00 59.36 59.23 2wh5 h GLU 79 Cb 0.46 -0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.82 2wh5 h GLU 79 CO -0.38 0.79 -0.17 0.00 -0.73 0.00 0.00 179.01 178.52 2wh5 h ALA 80 N 1.20 0.39 -0.60 2.92 0.00 -0.97 -2.00 119.26 120.20 2wh5 h ALA 80 Ca 0.06 -0.34 0.11 0.00 0.00 0.00 0.00 54.91 54.73 2wh5 h ALA 80 Cb 0.77 -0.09 -0.08 0.00 0.00 0.00 0.00 17.79 18.39 2wh5 h ALA 80 CO 0.06 0.30 0.17 0.52 0.00 0.00 0.00 179.25 180.30 2wh5 h MET 81 N 0.33 0.31 -0.59 0.00 2.86 -0.98 -1.06 114.93 115.80 2wh5 h MET 81 Ca 0.06 -0.02 -0.05 0.00 -2.06 0.00 0.00 59.70 57.63 2wh5 h MET 81 Cb 0.70 -0.07 -0.02 0.00 0.06 0.00 0.00 31.60 32.27 2wh5 h MET 81 CO 0.05 0.20 0.19 1.03 1.06 0.00 0.00 176.91 179.44 2wh5 h SER 82 N 0.32 0.85 1.28 1.22 0.87 -1.17 -2.49 113.55 114.43 2wh5 h SER 82 Ca 0.31 -0.20 -0.01 0.00 -1.23 0.00 0.00 61.79 60.66 2wh5 h SER 82 Cb 0.44 -0.22 -0.00 0.00 -0.44 0.00 0.00 62.40 62.17 2wh5 h SER 82 CO -0.36 0.83 -0.03 0.00 -0.53 0.00 0.00 176.83 176.74 2wh5 h ALA 83 N 1.05 1.00 -0.11 6.23 0.00 -0.77 -1.39 119.26 125.27 2wh5 h ALA 83 Ca 0.19 -0.03 -0.21 0.00 0.00 0.00 0.00 54.91 54.86 2wh5 h ALA 83 Cb 0.28 -0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.08 2wh5 h ALA 83 CO -0.01 0.03 -0.77 -0.92 0.00 0.00 0.00 179.25 177.59 2wh5 h TYR 84 N 0.00 0.99 -0.38 0.00 5.03 -0.93 0.25 116.97 121.92 2wh5 h TYR 84 Ca -0.00 -0.46 -0.06 0.00 2.58 0.00 0.00 58.73 60.80 2wh5 h TYR 84 Cb 0.67 -0.14 -0.01 0.00 1.55 0.00 0.00 36.73 38.80 2wh5 h TYR 84 CO 0.00 1.28 0.02 0.82 -1.32 0.00 0.00 178.16 178.96 2wh5 h ILE 85 N 0.41 1.25 -0.60 1.81 2.04 -1.00 0.40 117.51 121.82 2wh5 h ILE 85 Ca -0.06 -0.95 0.02 0.00 1.00 0.00 0.00 64.86 64.87 2wh5 h ILE 85 Cb 1.41 1.12 -0.04 0.00 -0.74 0.00 0.00 36.82 38.57 2wh5 h ILE 85 CO 0.16 0.32 0.37 0.74 0.00 0.00 0.00 178.15 179.74 2wh5 h THR 86 N 0.49 1.08 -0.77 -0.27 2.02 -1.20 0.08 112.91 114.34 2wh5 h THR 86 Ca 0.11 -0.25 -0.03 0.00 0.77 0.00 0.00 66.41 67.00 2wh5 h THR 86 Cb 0.44 0.28 -0.03 0.00 -1.74 0.00 0.00 68.15 67.09 2wh5 h THR 86 CO 0.02 0.13 0.35 -0.08 0.37 0.00 0.00 175.52 176.31 2wh5 h GLU 87 N 0.74 1.13 0.32 6.66 4.57 -0.74 -1.81 114.58 125.45 2wh5 h GLU 87 Ca 0.24 -0.18 -0.02 0.00 -1.18 0.00 0.00 59.36 58.22 2wh5 h GLU 87 Cb 0.01 -0.20 0.00 0.00 -0.16 0.00 0.00 28.75 28.41 2wh5 h GLU 87 CO -0.10 0.89 -0.15 1.98 -1.18 0.00 0.00 179.01 180.45 2wh5 h MET 88 N 1.10 -0.42 -0.71 1.92 4.05 -0.06 -1.92 114.93 118.91 2wh5 h MET 88 Ca 0.26 0.03 0.07 0.00 -0.28 0.00 0.00 59.70 59.78 2wh5 h MET 88 Cb 0.16 0.09 -0.06 0.00 -0.80 0.00 0.00 31.60 30.99 2wh5 h MET 88 CO -0.03 -0.27 0.39 0.87 0.23 0.00 0.00 176.91 178.10 2wh5 h LYS 89 N -0.44 0.69 -0.41 0.39 1.57 -0.92 0.57 116.57 118.02 2wh5 h LYS 89 Ca -0.04 -0.04 0.03 0.00 -1.87 0.00 0.00 60.65 58.72 2wh5 h LYS 89 Cb 0.34 -0.16 -0.03 0.00 0.08 0.00 0.00 32.23 32.46 2wh5 h LYS 89 CO 0.07 0.46 0.21 1.25 -0.57 0.00 0.00 179.45 180.87 2wh5 h LEU 90 N 0.71 0.33 -0.05 2.94 5.85 -1.16 -0.14 115.31 123.78 2wh5 h LEU 90 Ca 0.32 0.01 -0.15 0.00 0.84 0.00 0.00 57.88 58.91 2wh5 h LEU 90 Cb 0.23 -0.05 0.01 0.00 0.37 0.00 0.00 40.66 41.21 2wh5 h LEU 90 CO -0.20 0.24 -0.55 0.58 -0.34 0.00 0.00 178.44 178.16 2wh5 h VAL 91 N 0.44 1.40 -0.94 1.05 2.07 -0.96 -3.08 116.25 116.22 2wh5 h VAL 91 Ca 0.17 -1.95 0.18 0.00 0.82 0.00 0.00 66.70 65.92 2wh5 h VAL 91 Cb 0.05 2.40 -0.08 0.00 -1.52 0.00 0.00 31.29 32.14 2wh5 h VAL 91 CO -0.10 0.58 0.60 0.00 0.02 0.00 0.00 177.57 178.66 2wh5 h ALA 92 N 0.39 1.93 -0.35 1.67 0.00 0.36 -1.27 119.26 122.00 2wh5 h ALA 92 Ca -0.06 0.04 -0.02 0.00 0.00 0.00 0.00 54.91 54.87 2wh5 h ALA 92 Cb 1.23 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.93 2wh5 h ALA 92 CO 0.11 -0.24 0.15 0.37 0.00 0.00 0.00 179.25 179.64 2wh5 h GLN 93 N 0.61 0.52 0.20 0.00 5.75 -0.93 -2.59 115.11 118.67 2wh5 h GLN 93 Ca 0.50 -0.09 0.01 0.00 -0.15 0.00 0.00 58.65 58.93 2wh5 h GLN 93 Cb 0.97 -0.09 -0.03 0.00 1.07 0.00 0.00 27.48 29.40 2wh5 h GLN 93 CO -0.25 0.50 -0.34 0.87 -2.65 0.00 0.00 178.83 176.95 2wh5 h LYS 94 N 0.43 -0.60 -0.95 1.69 1.57 -1.22 -2.73 116.57 114.76 2wh5 h LYS 94 Ca 0.12 0.04 0.25 0.00 -1.87 0.00 0.00 60.65 59.19 2wh5 h LYS 94 Cb 0.17 0.14 -0.17 0.00 0.08 0.00 0.00 32.23 32.44 2wh5 h LYS 94 CO -0.01 -0.40 -0.00 0.28 -0.57 0.00 0.00 179.45 178.75 2wh5 h VAL 95 N -0.62 0.08 0.00 0.50 2.07 -1.18 -1.91 116.25 115.19 2wh5 h VAL 95 Ca 0.01 -0.01 -0.55 0.00 0.82 0.00 0.00 66.70 66.98 2wh5 h VAL 95 Cb 0.62 0.05 0.02 0.00 -1.52 0.00 0.00 31.29 30.46 2wh5 h VAL 95 CO -0.15 0.01 2.91 -0.38 0.02 0.00 0.00 177.57 179.97 2wh5 n ILE 96 N -5.47 2.88 0.00 4.57 5.41 -0.99 -5.01 119.36 120.74 2wh5 n ILE 96 Ca 0.21 -1.95 0.00 0.00 1.00 0.00 0.00 62.75 62.01 2wh5 n ILE 96 Cb 0.68 -2.35 0.00 0.00 -0.71 0.00 0.00 39.64 37.26 2wh5 n ILE 96 CO 0.00 0.00 0.00 0.47 0.00 0.00 0.00 176.55 177.02