#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 0.95 -0.25 2.61 5.02 -1.26 -4.76 118.16 120.47 2wh5 n LYS 10 Ca 0.00 0.00 0.01 0.00 -2.02 0.00 0.00 58.31 56.30 2wh5 n LYS 10 Cb 0.00 -1.17 0.13 0.00 -0.02 0.00 0.00 35.03 33.97 2wh5 n LYS 10 CO 0.00 0.00 0.00 1.96 -0.52 0.00 0.00 177.40 178.84 2wh5 h GLN 11 N 0.02 0.64 -0.41 1.97 4.20 -2.01 -1.99 115.11 117.53 2wh5 h GLN 11 Ca 0.00 -0.04 0.05 0.00 0.06 0.00 0.00 58.65 58.72 2wh5 h GLN 11 Cb 0.17 -0.15 -0.05 0.00 0.30 0.00 0.00 27.48 27.76 2wh5 h GLN 11 CO 0.00 0.43 0.14 0.35 -0.67 0.00 0.00 178.83 179.07 2wh5 h PHE 12 N 0.66 0.24 -0.58 2.96 3.57 -1.89 0.12 116.94 122.01 2wh5 h PHE 12 Ca 0.34 0.02 -0.08 0.00 3.53 0.00 0.00 57.97 61.78 2wh5 h PHE 12 Cb 0.31 -0.05 -0.02 0.00 2.79 0.00 0.00 35.95 38.98 2wh5 h PHE 12 CO -0.09 0.08 0.03 1.96 -2.23 0.00 0.00 178.31 178.07 2wh5 h GLN 13 N 0.29 0.98 -0.48 1.11 4.20 -1.92 -0.03 115.11 119.27 2wh5 h GLN 13 Ca 0.19 -0.28 -0.01 0.00 0.06 0.00 0.00 58.65 58.61 2wh5 h GLN 13 Cb 0.19 -0.11 -0.02 0.00 0.30 0.00 0.00 27.48 27.84 2wh5 h GLN 13 CO -0.21 0.95 0.25 0.00 -0.67 0.00 0.00 178.83 179.15 2wh5 h ALA 14 N 1.12 0.61 -0.81 3.87 0.00 -0.74 -1.05 119.26 122.27 2wh5 h ALA 14 Ca 0.17 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 54.97 2wh5 h ALA 14 Cb 0.48 -0.19 -0.04 0.00 0.00 0.00 0.00 17.79 18.05 2wh5 h ALA 14 CO 0.02 0.15 0.46 0.00 0.00 0.00 0.00 179.25 179.89 2wh5 h ALA 15 N 1.09 1.03 -0.35 0.00 0.00 -0.48 -1.85 119.26 118.70 2wh5 h ALA 15 Ca 0.17 -0.11 -0.04 0.00 0.00 0.00 0.00 54.91 54.92 2wh5 h ALA 15 Cb 0.08 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 17.53 2wh5 h ALA 15 CO -0.02 0.52 0.03 0.28 0.00 0.00 0.00 179.25 180.05 2wh5 h VAL 16 N 1.11 1.19 0.37 0.00 2.07 -0.67 -2.65 116.25 117.67 2wh5 h VAL 16 Ca 0.29 -0.73 -0.02 0.00 0.82 0.00 0.00 66.70 67.06 2wh5 h VAL 16 Cb -0.00 0.90 0.00 0.00 -1.52 0.00 0.00 31.29 30.67 2wh5 h VAL 16 CO -0.05 0.25 -0.18 0.28 0.02 0.00 0.00 177.57 177.90 2wh5 h SER 17 N 0.51 -0.42 -0.41 0.57 0.02 -0.56 -1.24 113.55 112.02 2wh5 h SER 17 Ca 0.11 -0.03 0.09 0.00 -0.84 0.00 0.00 61.79 61.12 2wh5 h SER 17 Cb 0.29 0.11 -0.09 0.00 0.14 0.00 0.00 62.40 62.85 2wh5 h SER 17 CO 0.01 -0.24 -0.22 0.58 -1.14 0.00 0.00 176.83 175.81 2wh5 h VAL 18 N -0.58 0.37 -0.64 2.27 2.07 -1.20 -1.35 116.25 117.18 2wh5 h VAL 18 Ca -0.05 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.49 2wh5 h VAL 18 Cb 0.43 0.37 -0.04 0.00 -1.52 0.00 0.00 31.29 30.53 2wh5 h VAL 18 CO 0.08 0.00 0.40 0.40 0.02 0.00 0.00 177.57 178.48 2wh5 h ILE 19 N -0.15 1.09 0.00 4.57 1.08 -1.40 -1.68 117.51 121.03 2wh5 h ILE 19 Ca 0.20 -0.27 -0.02 0.00 -0.39 0.00 0.00 64.86 64.38 2wh5 h ILE 19 Cb 0.46 0.23 -0.00 0.00 -3.07 0.00 0.00 36.82 34.43 2wh5 h ILE 19 CO -0.50 0.15 -0.10 1.56 -0.69 0.00 0.00 178.15 178.57 2wh5 h GLN 20 N 0.80 0.00 -0.01 2.37 4.20 -0.37 -3.07 115.11 119.02 2wh5 h GLN 20 Ca 0.26 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.97 2wh5 h GLN 20 Cb 0.00 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.78 2wh5 h GLN 20 CO -0.10 0.10 -0.36 0.09 -0.67 0.00 0.00 178.83 177.89 2wh5 n ASN 21 N -3.79 1.74 -4.63 1.46 3.02 -0.59 -4.96 115.26 107.51 2wh5 n ASN 21 Ca -0.02 -1.37 -0.40 0.00 -0.03 0.00 0.00 54.58 52.76 2wh5 n ASN 21 Cb 0.20 0.46 0.03 0.00 -0.61 0.00 0.00 39.78 39.85 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 -0.08 3.21 -4.77 3.41 4.32 -0.70 -4.97 117.00 117.43 2wh5 n LEU 22 Ca 0.07 0.97 -0.38 0.00 -0.02 0.00 0.00 56.01 56.66 2wh5 n LEU 22 Cb 0.37 -1.39 -0.00 0.00 -1.62 0.00 0.00 43.42 40.78 2wh5 n LEU 22 CO 0.22 -1.46 0.87 -2.16 -1.22 0.00 0.00 177.39 173.64 2wh5 s PRO 23 N -2.29 3.72 0.43 3.23 0.05 -1.26 -4.92 135.00 133.96 2wh5 s PRO 23 Ca 0.67 1.91 0.15 0.00 0.05 0.00 0.00 61.00 63.77 2wh5 s PRO 23 Cb -0.50 -2.46 0.94 0.00 0.05 0.00 0.00 34.50 32.53 2wh5 s PRO 23 CO 0.54 -0.62 1.94 1.57 0.05 0.00 0.00 177.00 180.48 2wh5 h LYS 24 N 2.11 0.00 -4.67 4.56 -0.00 -1.98 -3.40 116.57 113.18 2wh5 h LYS 24 Ca -0.50 0.00 -0.49 0.00 -0.00 0.00 0.00 60.65 59.66 2wh5 h LYS 24 Cb 1.25 0.00 -0.32 0.00 -0.00 0.00 0.00 32.23 33.16 2wh5 h LYS 24 CO 0.60 0.24 -0.81 -0.80 -0.00 0.00 0.00 179.45 178.68 2wh5 s ASN 25 N -6.91 1.63 0.00 7.07 0.01 -1.26 -5.12 114.94 110.36 2wh5 s ASN 25 Ca -0.03 -0.27 0.00 0.00 -0.71 0.00 0.00 52.86 51.85 2wh5 s ASN 25 Cb 0.15 -0.61 0.00 0.00 0.41 0.00 0.00 41.25 41.20 2wh5 s ASN 25 CO 0.70 0.06 0.00 0.61 -1.51 0.00 0.00 177.10 176.96 2wh5 n GLY 26 N 3.55 3.69 0.37 0.66 0.00 -1.26 -5.04 105.19 107.16 2wh5 n GLY 26 Ca -0.21 -1.05 0.01 0.00 0.00 0.00 0.00 46.02 44.77 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 1.07 -3.05 1.61 4.64 -2.00 -3.42 113.55 112.40 2wh5 h SER 27 Ca 0.00 -0.01 -0.61 0.00 -0.47 0.00 0.00 61.79 60.70 2wh5 h SER 27 Cb 0.00 -0.24 -0.06 0.00 -0.31 0.00 0.00 62.40 61.79 2wh5 h SER 27 CO 0.00 0.73 -0.21 -0.47 -0.87 0.00 0.00 176.83 176.01 2wh5 s TYR 28 N -6.05 3.69 -0.31 4.77 5.04 -1.26 -5.08 117.35 118.16 2wh5 s TYR 28 Ca -0.12 0.95 0.01 0.00 -2.44 0.00 0.00 57.07 55.47 2wh5 s TYR 28 Cb 0.19 -2.31 0.07 0.00 0.35 0.00 0.00 41.96 40.27 2wh5 s TYR 28 CO 0.81 0.58 0.00 -0.98 -1.34 0.00 0.00 175.55 174.63 2wh5 s ARG 29 N -0.84 2.04 0.53 4.97 1.70 -1.26 -5.01 118.95 121.08 2wh5 s ARG 29 Ca 0.23 -1.54 -0.22 0.00 -0.47 0.00 0.00 55.73 53.74 2wh5 s ARG 29 Cb -0.16 -3.14 -0.05 0.00 -0.57 0.00 0.00 34.95 31.03 2wh5 s ARG 29 CO 0.12 -0.75 1.31 -2.14 -1.08 0.00 0.00 175.30 172.77 2wh5 s PRO 30 N 1.09 3.27 0.76 3.89 0.02 -1.26 -5.01 135.00 137.76 2wh5 s PRO 30 Ca -0.00 2.13 -0.11 0.00 0.02 0.00 0.00 61.00 63.03 2wh5 s PRO 30 Cb -0.20 -2.28 0.04 0.00 0.02 0.00 0.00 34.50 32.08 2wh5 s PRO 30 CO -0.05 -1.05 1.08 -1.54 -0.33 0.00 0.00 177.00 175.11 2wh5 s SER 31 N -1.05 4.85 0.15 2.53 1.04 -1.26 -4.91 113.70 115.05 2wh5 s SER 31 Ca 0.70 1.43 -0.17 0.00 0.48 0.00 0.00 55.95 58.38 2wh5 s SER 31 Cb -0.38 -2.22 0.03 0.00 0.10 0.00 0.00 66.02 63.56 2wh5 s SER 31 CO 0.45 -1.76 1.75 1.88 0.98 0.00 0.00 173.24 176.53 2wh5 h TYR 32 N -0.94 0.17 -0.63 5.02 0.05 -1.99 -1.54 116.97 117.11 2wh5 h TYR 32 Ca -0.46 0.02 0.13 0.00 0.05 0.00 0.00 58.73 58.47 2wh5 h TYR 32 Cb 1.25 -0.03 -0.11 0.00 1.01 0.00 0.00 36.73 38.85 2wh5 h TYR 32 CO 0.53 0.07 -0.00 1.49 -1.05 0.00 0.00 178.16 179.19 2wh5 h GLU 33 N 0.23 0.11 -0.59 4.88 4.81 -1.99 -0.01 114.58 122.02 2wh5 h GLU 33 Ca 0.14 -0.01 -0.08 0.00 -0.13 0.00 0.00 59.36 59.28 2wh5 h GLU 33 Cb 0.12 -0.02 -0.02 0.00 0.63 0.00 0.00 28.75 29.45 2wh5 h GLU 33 CO -0.15 0.07 0.05 0.93 -0.73 0.00 0.00 179.01 179.18 2wh5 h GLU 34 N 0.11 1.00 0.01 1.92 5.08 -1.76 0.12 114.58 121.07 2wh5 h GLU 34 Ca 0.33 -0.30 0.02 0.00 -1.00 0.00 0.00 59.36 58.42 2wh5 h GLU 34 Cb 0.54 -0.10 -0.03 0.00 0.50 0.00 0.00 28.75 29.66 2wh5 h GLU 34 CO -0.54 0.97 -0.13 0.52 -1.00 0.00 0.00 179.01 178.83 2wh5 h MET 35 N 0.90 -0.21 -0.53 2.33 2.86 -0.59 -1.76 114.93 117.93 2wh5 h MET 35 Ca 0.17 0.01 -0.06 0.00 -2.06 0.00 0.00 59.70 57.77 2wh5 h MET 35 Cb 0.49 0.05 -0.02 0.00 0.06 0.00 0.00 31.60 32.17 2wh5 h MET 35 CO 0.02 -0.14 0.08 -0.07 1.06 0.00 0.00 176.91 177.86 2wh5 h LEU 36 N -0.22 0.80 -0.01 1.22 3.38 -0.65 -0.02 115.31 119.80 2wh5 h LEU 36 Ca 0.04 -0.17 0.02 0.00 0.09 0.00 0.00 57.88 57.87 2wh5 h LEU 36 Cb 0.27 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 40.78 2wh5 h LEU 36 CO -0.12 0.81 -0.15 0.03 0.09 0.00 0.00 178.44 179.10 2wh5 h ARG 37 N 0.80 -0.24 -0.43 1.13 2.47 -0.51 0.20 114.38 117.80 2wh5 h ARG 37 Ca 0.17 0.02 -0.01 0.00 -1.26 0.00 0.00 59.98 58.90 2wh5 h ARG 37 Cb 0.37 0.05 -0.02 0.00 -1.65 0.00 0.00 29.97 28.72 2wh5 h ARG 37 CO 0.01 -0.16 0.24 0.74 0.56 0.00 0.00 179.97 181.36 2wh5 h PHE 38 N -0.25 0.58 0.35 3.04 0.04 -0.99 -1.27 116.94 118.45 2wh5 h PHE 38 Ca 0.05 -0.01 -0.00 0.00 2.80 0.00 0.00 57.97 60.81 2wh5 h PHE 38 Cb 0.32 -0.19 -0.02 0.00 2.20 0.00 0.00 35.95 38.26 2wh5 h PHE 38 CO -0.21 0.43 -0.36 -0.92 -0.60 0.00 0.00 178.31 176.65 2wh5 h TYR 39 N 0.56 -0.97 -0.45 -0.55 3.20 -0.68 -0.83 116.97 117.24 2wh5 h TYR 39 Ca 0.15 0.01 -0.02 0.00 3.14 0.00 0.00 58.73 62.01 2wh5 h TYR 39 Cb 0.03 0.38 -0.02 0.00 1.54 0.00 0.00 36.73 38.66 2wh5 h TYR 39 CO -0.03 -0.50 0.21 0.66 -1.64 0.00 0.00 178.16 176.86 2wh5 h SER 40 N -0.74 0.60 -0.43 -2.11 4.64 -0.51 0.33 113.55 115.33 2wh5 h SER 40 Ca -0.02 -0.13 -0.05 0.00 -0.47 0.00 0.00 61.79 61.11 2wh5 h SER 40 Cb 0.67 -0.15 -0.02 0.00 -0.31 0.00 0.00 62.40 62.58 2wh5 h SER 40 CO -0.07 0.56 0.09 1.88 -0.87 0.00 0.00 176.83 178.43 2wh5 h TYR 41 N 0.59 0.80 -0.11 4.77 0.05 -1.19 0.00 116.97 121.88 2wh5 h TYR 41 Ca 0.16 -0.08 -0.02 0.00 0.05 0.00 0.00 58.73 58.84 2wh5 h TYR 41 Cb 0.13 -0.23 -0.00 0.00 1.01 0.00 0.00 36.73 37.63 2wh5 h TYR 41 CO -0.01 0.69 0.01 -0.92 -1.05 0.00 0.00 178.16 176.89 2wh5 h TYR 42 N 0.74 0.21 -0.04 4.88 3.20 -0.50 -0.42 116.97 125.04 2wh5 h TYR 42 Ca 0.16 -0.03 0.00 0.00 3.14 0.00 0.00 58.73 62.00 2wh5 h TYR 42 Cb 0.32 -0.06 -0.00 0.00 1.54 0.00 0.00 36.73 38.53 2wh5 h TYR 42 CO 0.02 0.41 0.02 0.87 -1.64 0.00 0.00 178.16 177.84 2wh5 h LYS 43 N -0.05 0.05 -0.83 1.82 1.79 -0.68 -0.11 116.57 118.55 2wh5 h LYS 43 Ca 0.03 -0.00 0.09 0.00 -2.18 0.00 0.00 60.65 58.59 2wh5 h LYS 43 Cb 0.32 -0.01 -0.06 0.00 -1.58 0.00 0.00 32.23 30.90 2wh5 h LYS 43 CO 0.00 0.04 0.54 0.37 -1.08 0.00 0.00 179.45 179.32 2wh5 h GLN 44 N 0.04 0.79 0.06 3.15 5.75 -0.91 0.34 115.11 124.33 2wh5 h GLN 44 Ca 0.01 -0.05 -0.26 0.00 -0.15 0.00 0.00 58.65 58.21 2wh5 h GLN 44 Cb 0.00 -0.18 0.01 0.00 1.07 0.00 0.00 27.48 28.38 2wh5 h GLN 44 CO -0.00 0.53 -1.09 0.00 -2.65 0.00 0.00 178.83 175.61 2wh5 h ALA 45 N 1.58 0.19 0.00 3.38 0.00 -0.77 -2.43 119.26 121.20 2wh5 h ALA 45 Ca 0.38 -0.76 -0.04 0.00 0.00 0.00 0.00 54.91 54.49 2wh5 h ALA 45 Cb 0.38 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 2wh5 h ALA 45 CO -0.15 0.80 -0.41 1.79 0.00 0.00 0.00 179.25 181.28 2wh5 h THR 46 N 0.23 0.38 -0.02 0.00 1.35 -0.48 -3.42 112.91 110.95 2wh5 h THR 46 Ca -0.12 -1.37 0.00 0.00 -0.55 0.00 0.00 66.41 64.36 2wh5 h THR 46 Cb 1.76 0.81 0.00 0.00 -1.73 0.00 0.00 68.15 68.99 2wh5 h THR 46 CO 0.20 0.13 -0.35 0.23 -0.25 0.00 0.00 175.52 175.47 2wh5 n MET 47 N -4.64 1.34 0.00 4.72 2.81 0.11 -5.08 117.12 116.39 2wh5 n MET 47 Ca -0.10 -1.06 0.00 0.00 -1.81 0.00 0.00 57.70 54.74 2wh5 n MET 47 Cb 0.28 -1.48 0.00 0.00 -0.71 0.00 0.00 33.22 31.31 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 1.39 -1.96 3.69 3.03 0.00 -0.92 -4.91 105.19 105.51 2wh5 n GLY 48 Ca 0.11 -1.66 -0.39 0.00 0.00 0.00 0.00 46.02 44.08 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 1.40 -2.26 1.61 -0.02 -1.26 -4.10 135.00 130.36 2wh5 n PRO 49 Ca 0.00 0.52 -0.43 0.00 -2.02 0.00 0.00 63.50 61.57 2wh5 n PRO 49 Cb 0.00 -2.39 -0.02 0.00 -0.02 0.00 0.00 33.50 31.07 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 8.83 1.42 -4.87 0.00 4.77 -1.26 -4.90 117.00 120.98 2wh5 n LEU 51 Ca 0.18 -1.42 -0.30 0.00 -0.03 0.00 0.00 56.01 54.44 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 0.68 0.35 0.75 0.68 -1.33 0.00 0.00 177.39 178.53 2wh5 s VAL 52 N -0.71 3.07 0.52 4.08 -7.23 -1.26 -5.02 120.40 113.85 2wh5 s VAL 52 Ca 0.00 0.35 -0.23 0.00 -1.81 0.00 0.00 61.98 60.29 2wh5 s VAL 52 Cb 0.00 -3.31 -0.06 0.00 0.56 0.00 0.00 36.38 33.57 2wh5 s VAL 52 CO 0.00 -0.45 1.36 -2.65 -0.31 0.00 0.00 175.10 173.04 2wh5 n PRO 53 N -3.15 1.82 -3.77 4.82 -0.02 -1.26 -5.01 135.00 128.43 2wh5 n PRO 53 Ca 0.07 0.66 -0.36 0.00 -2.02 0.00 0.00 63.50 61.86 2wh5 n PRO 53 Cb 0.58 -2.56 -0.07 0.00 -0.02 0.00 0.00 33.50 31.43 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 -2.72 3.97 0.78 -0.52 3.52 -1.26 -5.08 118.95 117.63 2wh5 s ARG 54 Ca 0.68 -0.18 -0.13 0.00 -0.13 0.00 0.00 55.73 55.97 2wh5 s ARG 54 Cb -0.43 -3.35 0.06 0.00 -1.56 0.00 0.00 34.95 29.67 2wh5 s ARG 54 CO 0.52 0.44 1.16 -2.14 -0.81 0.00 0.00 175.30 174.47 2wh5 s PRO 55 N -0.05 1.95 0.00 5.12 0.02 -1.26 -5.06 135.00 135.72 2wh5 s PRO 55 Ca 0.10 1.56 0.00 0.00 0.02 0.00 0.00 61.00 62.69 2wh5 s PRO 55 Cb -0.11 -1.83 0.00 0.00 0.02 0.00 0.00 34.50 32.58 2wh5 s PRO 55 CO -0.00 -1.94 0.00 0.41 -0.33 0.00 0.00 177.00 175.14 2wh5 n GLY 56 N -0.03 1.20 0.30 0.52 0.00 -1.26 -4.70 105.19 101.22 2wh5 n GLY 56 Ca 0.12 -1.94 0.07 0.00 0.00 0.00 0.00 46.02 44.28 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 -0.02 0.68 -0.18 1.61 3.57 -2.02 -2.26 116.94 118.33 2wh5 h PHE 57 Ca 0.00 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.54 2wh5 h PHE 57 Cb 0.00 -0.18 0.00 0.00 2.79 0.00 0.00 35.95 38.56 2wh5 h PHE 57 CO 0.00 0.12 0.00 0.91 -2.23 0.00 0.00 178.31 177.11 2wh5 n TRP 58 N -4.93 0.29 -3.15 0.41 7.02 -1.26 -3.93 117.44 111.90 2wh5 n TRP 58 Ca 0.17 -0.13 -0.20 0.00 -1.02 0.00 0.00 57.50 56.32 2wh5 n TRP 58 Cb 0.46 -0.04 -0.03 0.00 -2.42 0.00 0.00 31.31 29.28 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 0.06 1.45 -0.24 -0.99 2.03 -0.85 -4.98 116.55 113.02 2wh5 n ASP 59 Ca 0.06 -3.11 0.05 0.00 0.52 0.00 0.00 54.79 52.31 2wh5 n ASP 59 Cb 0.21 -0.61 0.17 0.00 -0.72 0.00 0.00 41.12 40.17 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 3.06 0.26 -0.64 -0.67 0.11 -1.74 0.14 132.00 132.52 2wh5 h PRO 60 Ca 0.10 -0.02 -0.05 0.00 0.11 0.00 0.00 66.00 66.15 2wh5 h PRO 60 Cb 0.88 -0.06 -0.03 0.00 0.11 0.00 0.00 31.00 31.91 2wh5 h PRO 60 CO 0.56 0.17 0.21 0.82 -0.21 0.00 0.00 178.00 179.54 2wh5 h ILE 61 N 0.27 1.25 -0.63 4.15 2.04 -1.94 0.32 117.51 122.96 2wh5 h ILE 61 Ca 0.40 -0.84 0.06 0.00 1.00 0.00 0.00 64.86 65.48 2wh5 h ILE 61 Cb 0.68 0.58 -0.05 0.00 -0.74 0.00 0.00 36.82 37.29 2wh5 h ILE 61 CO -0.50 0.32 0.33 1.23 0.00 0.00 0.00 178.15 179.53 2wh5 h GLY 62 N 0.92 0.91 1.16 5.37 0.00 -1.33 -0.26 103.07 109.84 2wh5 h GLY 62 Ca 0.21 -0.23 -0.08 0.00 0.00 0.00 0.00 47.33 47.22 2wh5 h GLY 62 CO -0.01 0.13 0.04 3.21 0.00 0.00 0.00 176.54 179.92 2wh5 h ARG 63 N 0.62 1.02 -0.29 4.80 3.08 0.10 -1.02 114.38 122.69 2wh5 h ARG 63 Ca 0.28 -0.29 -0.15 0.00 0.07 0.00 0.00 59.98 59.89 2wh5 h ARG 63 Cb 0.19 -0.11 -0.01 0.00 0.08 0.00 0.00 29.97 30.12 2wh5 h ARG 63 CO -0.19 0.97 -0.44 1.88 -1.07 0.00 0.00 179.97 181.12 2wh5 h TYR 64 N 0.94 0.89 0.05 3.04 0.05 0.04 0.38 116.97 122.36 2wh5 h TYR 64 Ca 0.18 -0.28 0.00 0.00 0.05 0.00 0.00 58.73 58.68 2wh5 h TYR 64 Cb 0.49 -0.18 -0.01 0.00 1.01 0.00 0.00 36.73 38.04 2wh5 h TYR 64 CO 0.03 1.04 -0.06 0.87 -1.05 0.00 0.00 178.16 178.99 2wh5 h LYS 65 N 0.59 -0.13 0.23 4.88 1.57 -0.96 -0.50 116.57 122.25 2wh5 h LYS 65 Ca 0.04 0.01 -0.01 0.00 -1.87 0.00 0.00 60.65 58.82 2wh5 h LYS 65 Cb 1.00 0.03 0.00 0.00 0.08 0.00 0.00 32.23 33.34 2wh5 h LYS 65 CO 0.09 -0.09 -0.11 2.35 -0.57 0.00 0.00 179.45 181.13 2wh5 h TRP 66 N -0.13 -0.29 -0.98 -1.35 7.01 -0.88 -1.37 115.95 117.96 2wh5 h TRP 66 Ca 0.01 -0.01 0.15 0.00 2.11 0.00 0.00 58.89 61.15 2wh5 h TRP 66 Cb 0.13 0.10 -0.09 0.00 -2.10 0.00 0.00 29.16 27.20 2wh5 h TRP 66 CO -0.11 -0.17 0.62 -0.44 -2.79 0.00 0.00 178.44 175.55 2wh5 h ASP 67 N -0.32 0.81 -0.15 2.65 3.32 -0.18 0.12 116.42 122.67 2wh5 h ASP 67 Ca -0.03 0.06 -0.06 0.00 0.02 0.00 0.00 57.03 57.02 2wh5 h ASP 67 Cb 0.25 -0.09 -0.00 0.00 0.22 0.00 0.00 39.33 39.70 2wh5 h ASP 67 CO 0.05 0.38 -0.13 0.00 -1.72 0.00 0.00 179.24 177.82 2wh5 h ALA 68 N 1.59 0.22 -0.12 3.45 0.00 -0.53 -2.00 119.26 121.87 2wh5 h ALA 68 Ca 0.52 -0.31 -0.00 0.00 0.00 0.00 0.00 54.91 55.11 2wh5 h ALA 68 Cb 0.70 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.44 2wh5 h ALA 68 CO -0.29 0.09 0.06 2.35 0.00 0.00 0.00 179.25 181.46 2wh5 h TRP 69 N -0.00 0.16 -0.00 0.00 7.01 -0.84 -2.86 115.95 119.41 2wh5 h TRP 69 Ca 0.03 -0.00 0.00 0.00 2.11 0.00 0.00 58.89 61.02 2wh5 h TRP 69 Cb 0.65 -0.05 -0.00 0.00 -2.10 0.00 0.00 29.16 27.66 2wh5 h TRP 69 CO 0.08 0.18 0.00 -0.97 -2.79 0.00 0.00 178.44 174.94 2wh5 h ASN 70 N 0.09 0.00 0.59 2.65 -1.24 -0.70 -1.92 115.58 115.06 2wh5 h ASN 70 Ca 0.04 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.05 2wh5 h ASN 70 Cb 0.07 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.12 2wh5 h ASN 70 CO -0.01 0.00 0.00 0.77 -1.29 0.00 0.00 177.43 176.90 2wh5 h SER 71 N 0.00 0.00 0.32 1.15 4.64 -1.12 -0.78 113.55 117.77 2wh5 h SER 71 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2wh5 h SER 71 Cb 0.01 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.10 2wh5 h SER 71 CO -0.00 0.00 0.00 0.18 -0.87 0.00 0.00 176.83 176.14 2wh5 n LEU 72 N -2.62 0.00 0.00 5.97 4.77 -0.72 -4.97 117.00 119.43 2wh5 n LEU 72 Ca 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 56.01 56.16 2wh5 n LEU 72 Cb 0.20 -0.18 0.00 0.00 -2.33 0.00 0.00 43.42 41.10 2wh5 n LEU 72 CO 0.20 -0.02 0.00 0.61 -1.33 0.00 0.00 177.39 176.85 2wh5 n GLY 73 N 0.92 2.54 1.70 -0.72 0.00 -0.30 -2.07 105.19 107.26 2wh5 n GLY 73 Ca 0.16 0.21 0.09 0.00 0.00 0.00 0.00 46.02 46.47 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 4.15 -1.56 1.61 4.76 -1.26 -4.47 118.16 135.39 2wh5 n LYS 74 Ca 0.00 -3.00 -0.48 0.00 -2.87 0.00 0.00 58.31 51.96 2wh5 n LYS 74 Cb 0.00 -2.03 -0.03 0.00 -1.84 0.00 0.00 35.03 31.13 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 0.97 1.08 -1.52 1.97 0.00 -0.88 -4.92 117.12 113.83 2wh5 n MET 75 Ca 0.27 0.38 -0.29 0.00 -0.00 0.00 0.00 57.70 58.06 2wh5 n MET 75 Cb 1.00 -1.81 0.12 0.00 0.00 0.00 0.00 33.22 32.53 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 -0.22 3.96 0.19 6.12 1.04 -1.26 -4.71 113.70 118.82 2wh5 s SER 76 Ca 0.69 1.16 -0.10 0.00 0.48 0.00 0.00 55.95 58.19 2wh5 s SER 76 Cb -0.83 -1.82 0.12 0.00 0.10 0.00 0.00 66.02 63.58 2wh5 s SER 76 CO 0.54 -2.29 1.76 0.03 0.98 0.00 0.00 173.24 174.26 2wh5 h ARG 77 N -1.31 1.05 -0.28 4.02 3.08 -1.89 -1.20 114.38 117.85 2wh5 h ARG 77 Ca -0.49 -0.18 -0.11 0.00 0.07 0.00 0.00 59.98 59.27 2wh5 h ARG 77 Cb 1.30 -0.17 -0.01 0.00 0.08 0.00 0.00 29.97 31.16 2wh5 h ARG 77 CO 0.60 0.86 -0.28 0.93 -1.07 0.00 0.00 179.97 181.01 2wh5 h GLU 78 N 1.01 0.57 -0.38 0.04 5.08 -1.92 -1.00 114.58 117.96 2wh5 h GLU 78 Ca 0.24 -0.23 -0.16 0.00 -1.00 0.00 0.00 59.36 58.21 2wh5 h GLU 78 Cb 0.19 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.41 2wh5 h GLU 78 CO -0.02 0.79 -0.37 1.49 -1.00 0.00 0.00 179.01 179.90 2wh5 h GLU 79 N 0.49 0.92 -0.74 2.33 4.81 -1.83 -2.38 114.58 118.17 2wh5 h GLU 79 Ca 0.07 -0.47 -0.05 0.00 -0.13 0.00 0.00 59.36 58.77 2wh5 h GLU 79 Cb 0.74 0.01 -0.03 0.00 0.63 0.00 0.00 28.75 30.10 2wh5 h GLU 79 CO 0.06 1.13 0.27 0.00 -0.73 0.00 0.00 179.01 179.73 2wh5 h ALA 80 N 0.81 0.97 -0.07 2.92 0.00 -0.90 -0.94 119.26 122.05 2wh5 h ALA 80 Ca 0.06 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.77 2wh5 h ALA 80 Cb 0.96 -0.29 -0.00 0.00 0.00 0.00 0.00 17.79 18.46 2wh5 h ALA 80 CO 0.09 0.62 0.04 0.52 0.00 0.00 0.00 179.25 180.52 2wh5 h MET 81 N 1.08 0.09 0.00 0.00 2.86 -1.02 0.43 114.93 118.37 2wh5 h MET 81 Ca 0.24 -0.01 -0.05 0.00 -2.06 0.00 0.00 59.70 57.83 2wh5 h MET 81 Cb 0.25 -0.02 -0.01 0.00 0.06 0.00 0.00 31.60 31.88 2wh5 h MET 81 CO -0.02 0.06 -0.25 0.66 1.06 0.00 0.00 176.91 178.42 2wh5 h SER 82 N 0.09 0.00 0.64 1.22 4.64 -1.22 -1.65 113.55 117.27 2wh5 h SER 82 Ca 0.02 0.00 -0.17 0.00 -0.47 0.00 0.00 61.79 61.17 2wh5 h SER 82 Cb -0.01 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.06 2wh5 h SER 82 CO -0.01 0.25 -0.77 0.00 -0.87 0.00 0.00 176.83 175.43 2wh5 h ALA 83 N 1.75 0.69 -0.22 5.18 0.00 -0.68 -2.09 119.26 123.89 2wh5 h ALA 83 Ca -0.00 -0.68 -0.11 0.00 0.00 0.00 0.00 54.91 54.12 2wh5 h ALA 83 Cb 0.79 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.47 2wh5 h ALA 83 CO 0.03 0.90 -0.35 -0.92 0.00 0.00 0.00 179.25 178.91 2wh5 h TYR 84 N 0.06 0.55 -0.06 0.00 5.03 -0.02 -1.12 116.97 121.41 2wh5 h TYR 84 Ca -0.02 -0.14 -0.15 0.00 2.58 0.00 0.00 58.73 61.00 2wh5 h TYR 84 Cb 1.36 -0.12 -0.01 0.00 1.55 0.00 0.00 36.73 39.50 2wh5 h TYR 84 CO 0.01 0.76 -0.65 0.82 -1.32 0.00 0.00 178.16 177.79 2wh5 h ILE 85 N 0.40 1.40 -0.33 1.81 2.04 -1.30 -2.04 117.51 119.49 2wh5 h ILE 85 Ca 0.04 -2.08 -0.13 0.00 1.00 0.00 0.00 64.86 63.69 2wh5 h ILE 85 Cb 0.80 2.07 -0.01 0.00 -0.74 0.00 0.00 36.82 38.94 2wh5 h ILE 85 CO 0.06 0.61 -0.34 0.74 0.00 0.00 0.00 178.15 179.23 2wh5 h THR 86 N 0.17 1.28 -0.35 -0.27 2.02 -0.94 -1.27 112.91 113.54 2wh5 h THR 86 Ca -0.01 -1.49 -0.11 0.00 0.77 0.00 0.00 66.41 65.57 2wh5 h THR 86 Cb 1.17 1.39 -0.01 0.00 -1.74 0.00 0.00 68.15 68.96 2wh5 h THR 86 CO 0.10 0.49 -0.20 -0.08 0.37 0.00 0.00 175.52 176.20 2wh5 h GLU 87 N 0.62 0.76 -0.65 6.66 4.57 -1.17 -1.32 114.58 124.05 2wh5 h GLU 87 Ca 0.06 -0.34 0.13 0.00 -1.18 0.00 0.00 59.36 58.03 2wh5 h GLU 87 Cb 0.87 -0.02 -0.10 0.00 -0.16 0.00 0.00 28.75 29.35 2wh5 h GLU 87 CO 0.08 0.96 0.13 1.98 -1.18 0.00 0.00 179.01 180.98 2wh5 h MET 88 N 0.54 0.25 -0.48 1.92 4.05 -1.14 0.33 114.93 120.40 2wh5 h MET 88 Ca 0.08 -0.01 -0.13 0.00 -0.28 0.00 0.00 59.70 59.35 2wh5 h MET 88 Cb 0.75 -0.06 -0.01 0.00 -0.80 0.00 0.00 31.60 31.48 2wh5 h MET 88 CO 0.06 0.16 -0.21 0.87 0.23 0.00 0.00 176.91 178.02 2wh5 h LYS 89 N 0.25 0.99 -0.71 0.39 1.57 -0.91 0.12 116.57 118.28 2wh5 h LYS 89 Ca 0.35 -0.43 -0.01 0.00 -1.87 0.00 0.00 60.65 58.69 2wh5 h LYS 89 Cb 0.55 -0.03 -0.03 0.00 0.08 0.00 0.00 32.23 32.80 2wh5 h LYS 89 CO -0.45 1.10 0.40 1.25 -0.57 0.00 0.00 179.45 181.18 2wh5 h LEU 90 N 0.85 0.88 0.10 2.94 5.85 -0.31 -1.65 115.31 123.97 2wh5 h LEU 90 Ca 0.11 -0.09 -0.26 0.00 0.84 0.00 0.00 57.88 58.48 2wh5 h LEU 90 Cb 0.80 -0.22 -0.00 0.00 0.37 0.00 0.00 40.66 41.60 2wh5 h LEU 90 CO 0.07 0.71 -1.22 0.58 -0.34 0.00 0.00 178.44 178.23 2wh5 h VAL 91 N 0.97 1.51 -0.88 1.05 2.07 -0.78 -3.06 116.25 117.13 2wh5 h VAL 91 Ca 0.25 -3.11 0.06 0.00 0.82 0.00 0.00 66.70 64.72 2wh5 h VAL 91 Cb 0.02 2.91 -0.06 0.00 -1.52 0.00 0.00 31.29 32.64 2wh5 h VAL 91 CO -0.04 0.90 0.55 0.00 0.02 0.00 0.00 177.57 179.00 2wh5 h ALA 92 N 0.66 1.21 -0.68 1.67 0.00 -0.51 -1.91 119.26 119.70 2wh5 h ALA 92 Ca -0.12 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 54.74 2wh5 h ALA 92 Cb 1.94 -0.25 -0.03 0.00 0.00 0.00 0.00 17.79 19.45 2wh5 h ALA 92 CO 0.19 0.31 0.28 0.37 0.00 0.00 0.00 179.25 180.40 2wh5 h GLN 93 N 1.01 0.99 -0.64 0.00 5.75 -1.22 -1.29 115.11 119.71 2wh5 h GLN 93 Ca 0.38 -0.16 -0.07 0.00 -0.15 0.00 0.00 58.65 58.66 2wh5 h GLN 93 Cb 0.16 -0.17 -0.03 0.00 1.07 0.00 0.00 27.48 28.52 2wh5 h GLN 93 CO -0.17 0.80 0.12 0.87 -2.65 0.00 0.00 178.83 177.80 2wh5 h LYS 94 N 0.98 1.04 -0.21 1.69 1.57 -1.29 -2.69 116.57 117.66 2wh5 h LYS 94 Ca 0.23 -0.27 -0.08 0.00 -1.87 0.00 0.00 60.65 58.67 2wh5 h LYS 94 Cb 0.17 -0.13 -0.01 0.00 0.08 0.00 0.00 32.23 32.34 2wh5 h LYS 94 CO -0.02 0.96 -0.21 0.28 -0.57 0.00 0.00 179.45 179.89 2wh5 h VAL 95 N 0.96 1.24 -0.14 0.50 2.07 -0.75 -2.53 116.25 117.60 2wh5 h VAL 95 Ca 0.20 -1.10 -0.08 0.00 0.82 0.00 0.00 66.70 66.54 2wh5 h VAL 95 Cb 0.41 1.31 -0.01 0.00 -1.52 0.00 0.00 31.29 31.48 2wh5 h VAL 95 CO 0.01 0.34 -0.27 0.40 0.02 0.00 0.00 177.57 178.07 2wh5 h ILE 96 N 0.33 1.25 -0.03 4.57 2.04 -1.09 -3.51 117.51 121.08 2wh5 h ILE 96 Ca 0.06 -1.18 0.00 0.00 1.00 0.00 0.00 64.86 64.73 2wh5 h ILE 96 Cb 0.56 1.45 0.00 0.00 -0.74 0.00 0.00 36.82 38.09 2wh5 h ILE 96 CO 0.04 0.36 0.00 0.47 0.00 0.00 0.00 178.15 179.02