#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wh4 s SER 2 N 0.00 1.83 -0.25 1.61 1.04 -1.26 -5.14 113.70 111.54 1wh4 s SER 2 Ca 0.00 -0.56 -0.11 0.00 0.48 0.00 0.00 55.95 55.75 1wh4 s SER 2 Cb 0.00 -0.09 0.09 0.00 0.10 0.00 0.00 66.02 66.12 1wh4 s SER 2 CO 0.00 -0.01 0.57 -0.44 0.98 0.00 0.00 173.24 174.35 1wh4 s SER 3 N -1.52 -0.79 1.19 7.02 0.01 -1.26 -5.17 113.70 113.19 1wh4 s SER 3 Ca 0.01 1.31 -0.17 0.00 1.31 0.00 0.00 55.95 58.41 1wh4 s SER 3 Cb -0.09 1.51 0.28 0.00 0.21 0.00 0.00 66.02 67.93 1wh4 s SER 3 CO 0.02 -0.22 1.07 -0.83 0.41 0.00 0.00 173.24 173.69 1wh4 s GLY 4 N 2.12 1.55 -0.35 3.44 0.00 -1.26 -5.07 107.32 107.74 1wh4 s GLY 4 Ca -0.07 -0.71 0.03 0.00 0.00 0.00 0.00 44.72 43.97 1wh4 s GLY 4 CO -0.17 0.11 0.41 -0.45 0.00 0.00 0.00 173.10 173.00 1wh4 s SER 5 N -3.53 0.67 -0.28 1.64 0.15 -1.26 -5.11 113.70 105.98 1wh4 s SER 5 Ca 0.69 -1.15 -0.21 0.00 0.70 0.00 0.00 55.95 55.98 1wh4 s SER 5 Cb -0.14 0.87 0.10 0.00 -1.71 0.00 0.00 66.02 65.13 1wh4 s SER 5 CO 0.58 -0.28 0.82 -0.55 1.20 0.00 0.00 173.24 175.01 1wh4 s SER 6 N 1.80 -0.70 -0.10 5.45 0.15 -1.26 -5.16 113.70 113.89 1wh4 s SER 6 Ca 0.15 1.24 -0.11 0.00 0.70 0.00 0.00 55.95 57.92 1wh4 s SER 6 Cb -0.13 1.27 -0.05 0.00 -1.71 0.00 0.00 66.02 65.40 1wh4 s SER 6 CO -0.12 -0.21 0.26 -0.83 1.20 0.00 0.00 173.24 173.54 1wh4 s GLY 7 N 0.83 2.26 0.38 9.45 0.00 -1.26 -5.02 107.32 113.96 1wh4 s GLY 7 Ca -0.03 -0.46 -0.07 0.00 0.00 0.00 0.00 44.72 44.16 1wh4 s GLY 7 CO -0.09 0.02 0.61 -3.16 0.00 0.00 0.00 173.10 170.49 1wh4 s MET 8 N -0.58 2.11 1.43 2.90 0.00 -1.26 -5.15 119.30 118.75 1wh4 s MET 8 Ca 0.18 -1.70 0.00 0.00 0.00 0.00 0.00 55.69 54.17 1wh4 s MET 8 Cb -0.14 0.52 0.00 0.00 0.00 0.00 0.00 34.83 35.21 1wh4 s MET 8 CO 0.06 -0.93 0.00 -1.71 0.00 0.00 0.00 175.02 172.45 1wh4 n ASN 9 N -1.57 -6.35 -4.07 -1.18 5.15 -1.26 -4.92 115.26 101.06 1wh4 n ASN 9 Ca -0.03 0.42 -0.19 0.00 -0.60 0.00 0.00 54.58 54.18 1wh4 n ASN 9 Cb 0.61 -1.19 -0.14 0.00 -0.53 0.00 0.00 39.78 38.52 1wh4 n ASN 9 CO 0.00 0.00 0.00 -0.54 1.40 0.00 0.00 177.26 178.12 1wh4 s LYS 10 N -0.61 0.83 0.00 1.20 1.02 -1.26 -5.16 119.74 115.75 1wh4 s LYS 10 Ca 0.00 -0.48 0.00 0.00 0.02 0.00 0.00 55.97 55.51 1wh4 s LYS 10 Cb 0.00 -0.80 0.00 0.00 -0.52 0.00 0.00 37.83 36.51 1wh4 s LYS 10 CO 0.00 0.21 0.00 -0.35 -0.92 0.00 0.00 175.35 174.29 1wh4 n PRO 11 N 2.52 0.21 -1.68 -1.68 -0.04 -1.26 -4.95 135.00 128.12 1wh4 n PRO 11 Ca -0.15 0.00 -0.48 0.00 -0.04 0.00 0.00 63.50 62.83 1wh4 n PRO 11 Cb 0.56 0.00 -0.05 0.00 -0.04 0.00 0.00 33.50 33.97 1wh4 n PRO 11 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 1wh4 n LEU 12 N 0.00 3.54 -4.75 1.53 7.99 -1.25 -4.95 117.00 119.11 1wh4 n LEU 12 Ca 0.00 0.96 -0.36 0.00 -0.01 0.00 0.00 56.01 56.61 1wh4 n LEU 12 Cb 0.00 -1.39 0.04 0.00 -0.11 0.00 0.00 43.42 41.96 1wh4 n LEU 12 CO 0.00 -0.02 0.83 0.42 -1.51 0.00 0.00 177.39 177.11 1wh4 s THR 13 N 4.14 2.62 -0.62 -5.08 -4.23 -1.26 -4.71 115.64 106.51 1wh4 s THR 13 Ca 0.92 0.37 0.18 0.00 -1.18 0.00 0.00 61.69 61.98 1wh4 s THR 13 Cb -0.66 -3.10 0.18 0.00 1.34 0.00 0.00 72.50 70.26 1wh4 s THR 13 CO 0.51 -0.10 1.55 -0.81 -0.54 0.00 0.00 174.62 175.22 1wh4 n PRO 14 N -1.78 0.11 0.00 3.99 -0.04 -1.26 -1.34 135.00 134.68 1wh4 n PRO 14 Ca 0.13 0.44 0.13 0.00 -0.04 0.00 0.00 63.50 64.16 1wh4 n PRO 14 Cb 0.50 -1.75 0.28 0.00 -0.04 0.00 0.00 33.50 32.49 1wh4 n PRO 14 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1wh4 n SER 15 N -1.97 1.50 -4.72 3.54 7.64 -1.26 -0.70 113.62 117.64 1wh4 n SER 15 Ca 0.01 -1.23 -0.42 0.00 1.01 0.00 0.00 58.87 58.25 1wh4 n SER 15 Cb 0.14 0.19 -0.03 0.00 -1.01 0.00 0.00 64.21 63.51 1wh4 n SER 15 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 1wh4 s THR 16 N -2.38 3.05 0.93 0.44 2.01 -0.45 -4.86 115.64 114.38 1wh4 s THR 16 Ca 0.25 0.79 -0.11 0.00 0.31 0.00 0.00 61.69 62.93 1wh4 s THR 16 Cb 0.19 -3.50 0.15 0.00 0.01 0.00 0.00 72.50 69.35 1wh4 s THR 16 CO 0.49 0.08 1.12 -0.31 -0.69 0.00 0.00 174.62 175.30 1wh4 s TYR 17 N 0.78 1.79 -0.02 4.92 2.02 -1.26 -0.27 117.35 125.30 1wh4 s TYR 17 Ca 0.64 1.62 -0.26 0.00 -0.37 0.00 0.00 57.07 58.70 1wh4 s TYR 17 Cb -0.39 -3.24 -0.20 0.00 -0.40 0.00 0.00 41.96 37.73 1wh4 s TYR 17 CO 0.34 -2.77 1.27 0.82 -1.57 0.00 0.00 175.55 173.63 1wh4 h ILE 18 N -1.84 1.33 -0.00 2.71 1.08 -1.82 -3.12 117.51 115.83 1wh4 h ILE 18 Ca -0.46 -1.08 0.00 0.00 -0.39 0.00 0.00 64.86 62.93 1wh4 h ILE 18 Cb 1.27 2.05 -0.00 0.00 -3.07 0.00 0.00 36.82 37.07 1wh4 h ILE 18 CO 0.45 0.27 0.01 0.08 -0.69 0.00 0.00 178.15 178.28 1wh4 h ARG 19 N -0.49 0.00 0.00 2.37 -0.00 -1.77 -0.24 114.38 114.24 1wh4 h ARG 19 Ca -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 59.98 59.97 1wh4 h ARG 19 Cb 0.47 0.00 -0.00 0.00 -0.00 0.00 0.00 29.97 30.44 1wh4 h ARG 19 CO 0.00 0.00 -0.03 -0.91 -0.00 0.00 0.00 179.97 179.03 1wh4 h ASN 20 N 0.00 0.00 -3.93 0.08 4.21 -1.90 -3.45 115.58 110.59 1wh4 h ASN 20 Ca 0.00 0.00 -0.52 0.00 1.21 0.00 0.00 56.30 56.99 1wh4 h ASN 20 Cb 0.02 0.00 0.06 0.00 -1.12 0.00 0.00 38.32 37.28 1wh4 h ASN 20 CO -0.00 0.03 0.57 -0.76 -1.29 0.00 0.00 177.43 175.98 1wh4 s LEU 21 N -8.81 4.26 0.63 1.61 1.43 -0.10 -4.97 118.68 112.73 1wh4 s LEU 21 Ca -0.05 2.52 -0.17 0.00 -1.03 0.00 0.00 54.13 55.40 1wh4 s LEU 21 Cb 0.17 -3.89 -0.01 0.00 0.03 0.00 0.00 46.19 42.48 1wh4 s LEU 21 CO 0.66 -0.70 1.17 0.21 0.23 0.00 0.00 176.35 177.92 1wh4 s ASN 22 N -0.86 5.03 0.57 2.29 2.47 -1.26 -4.81 114.94 118.37 1wh4 s ASN 22 Ca 0.55 2.27 0.27 0.00 0.42 0.00 0.00 52.86 56.36 1wh4 s ASN 22 Cb -0.35 -2.58 1.53 0.00 -1.45 0.00 0.00 41.25 38.39 1wh4 s ASN 22 CO 0.45 -1.70 2.05 1.62 -3.72 0.00 0.00 177.10 175.81 1wh4 h VAL 23 N 0.48 0.57 0.23 -5.21 3.04 -1.95 -0.38 116.25 113.04 1wh4 h VAL 23 Ca -0.49 0.00 -0.01 0.00 -1.01 0.00 0.00 66.70 65.19 1wh4 h VAL 23 Cb 1.28 0.80 0.00 0.00 -2.01 0.00 0.00 31.29 31.36 1wh4 h VAL 23 CO 0.54 0.00 -0.11 1.23 -1.01 0.00 0.00 177.57 178.22 1wh4 h GLY 24 N 0.00 -0.33 1.78 3.17 0.00 -1.99 -1.26 103.07 104.44 1wh4 h GLY 24 Ca 0.14 0.12 -0.04 0.00 0.00 0.00 0.00 47.33 47.55 1wh4 h GLY 24 CO -0.00 -0.12 -0.09 -2.22 0.00 0.00 0.00 176.54 174.11 1wh4 h ILE 25 N -0.55 1.17 -0.74 2.60 5.03 -1.60 -0.04 117.51 123.38 1wh4 h ILE 25 Ca -0.03 -0.71 -0.01 0.00 -0.12 0.00 0.00 64.86 63.98 1wh4 h ILE 25 Cb 0.41 1.13 -0.04 0.00 -3.03 0.00 0.00 36.82 35.29 1wh4 h ILE 25 CO 0.05 0.23 0.42 -0.07 -0.68 0.00 0.00 178.15 178.10 1wh4 h LEU 26 N 0.27 0.91 -0.52 1.44 3.38 -1.03 -0.23 115.31 119.53 1wh4 h LEU 26 Ca 0.06 -0.09 -0.08 0.00 0.09 0.00 0.00 57.88 57.86 1wh4 h LEU 26 Cb 0.33 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.83 1wh4 h LEU 26 CO 0.02 0.73 0.02 0.03 0.09 0.00 0.00 178.44 179.33 1wh4 h ARG 27 N 1.02 0.90 -0.24 1.13 3.08 -0.07 -1.72 114.38 118.47 1wh4 h ARG 27 Ca 0.26 -0.28 0.01 0.00 0.07 0.00 0.00 59.98 60.05 1wh4 h ARG 27 Cb 0.01 -0.09 -0.02 0.00 0.08 0.00 0.00 29.97 29.96 1wh4 h ARG 27 CO -0.04 0.92 0.13 0.87 -1.07 0.00 0.00 179.97 180.78 1wh4 h LYS 28 N 0.77 0.27 -0.30 0.04 1.57 -0.80 -1.52 116.57 116.61 1wh4 h LYS 28 Ca 0.15 -0.02 0.06 0.00 -1.87 0.00 0.00 60.65 58.98 1wh4 h LYS 28 Cb 0.50 -0.06 -0.06 0.00 0.08 0.00 0.00 32.23 32.68 1wh4 h LYS 28 CO 0.02 0.18 -0.11 -0.07 -0.57 0.00 0.00 179.45 178.90 1wh4 h LEU 29 N 0.28 -0.39 -1.70 2.94 -0.00 -1.00 -2.70 115.31 112.73 1wh4 h LEU 29 Ca 0.10 0.11 -0.03 0.00 -0.00 0.00 0.00 57.88 58.05 1wh4 h LEU 29 Cb 0.01 0.23 -0.00 0.00 -0.00 0.00 0.00 40.66 40.89 1wh4 h LEU 29 CO -0.05 -0.15 -0.17 0.77 -0.00 0.00 0.00 178.44 178.84 1wh4 h SER 30 N -0.06 0.00 0.06 -0.43 4.64 -0.80 0.16 113.55 117.13 1wh4 h SER 30 Ca 0.15 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.47 1wh4 h SER 30 Cb 0.29 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.38 1wh4 h SER 30 CO -0.34 0.17 -0.01 0.44 -0.87 0.00 0.00 176.83 176.21 1wh4 h ASP 31 N 0.00 0.00 0.00 4.97 3.32 -0.95 -0.18 116.42 123.58 1wh4 h ASP 31 Ca -0.00 0.00 -0.19 0.00 0.02 0.00 0.00 57.03 56.86 1wh4 h ASP 31 Cb 0.31 0.00 -0.04 0.00 0.22 0.00 0.00 39.33 39.82 1wh4 h ASP 31 CO 0.02 0.01 -1.81 0.49 -1.72 0.00 0.00 179.24 176.23 1wh4 n PHE 32 N -3.52 0.00 -0.06 4.55 3.72 -0.22 -4.67 117.46 117.25 1wh4 n PHE 32 Ca -0.03 0.00 -0.03 0.00 -0.05 0.00 0.00 57.45 57.34 1wh4 n PHE 32 Cb 0.10 -0.56 -0.15 0.00 -0.94 0.00 0.00 39.48 37.93 1wh4 n PHE 32 CO 0.00 0.00 0.00 -0.89 -0.05 0.00 0.00 176.76 175.82 1wh4 n ILE 33 N -2.37 0.85 -0.15 4.37 2.08 0.41 -4.36 119.36 120.18 1wh4 n ILE 33 Ca -0.17 -0.68 -0.10 0.00 0.56 0.00 0.00 62.75 62.36 1wh4 n ILE 33 Cb 0.81 -0.32 -0.01 0.00 -0.75 0.00 0.00 39.64 39.37 1wh4 n ILE 33 CO 0.00 0.00 0.00 0.44 0.56 0.00 0.00 176.55 177.55 1wh4 h ASP 34 N 0.00 0.73 -4.04 4.38 5.19 -1.24 0.08 116.42 121.53 1wh4 h ASP 34 Ca -0.33 -0.30 -0.48 0.00 -0.62 0.00 0.00 57.03 55.30 1wh4 h ASP 34 Cb 1.73 -0.20 0.15 0.00 0.18 0.00 0.00 39.33 41.20 1wh4 h ASP 34 CO 0.02 0.85 0.23 -2.16 -3.12 0.00 0.00 179.24 175.06 1wh4 s PRO 35 N -5.05 1.12 -1.39 3.56 0.04 -1.26 -3.61 135.00 128.41 1wh4 s PRO 35 Ca -0.13 0.86 0.00 0.00 0.04 0.00 0.00 61.00 61.77 1wh4 s PRO 35 Cb 0.11 -1.79 0.00 0.00 0.04 0.00 0.00 34.50 32.86 1wh4 s PRO 35 CO 0.80 -2.35 0.00 1.04 0.04 0.00 0.00 177.00 176.53 1wh4 n GLN 36 N -3.96 -1.55 -3.07 4.56 6.02 -1.26 -1.66 117.38 116.46 1wh4 n GLN 36 Ca 0.07 0.89 -0.19 0.00 -0.01 0.00 0.00 57.00 57.76 1wh4 n GLN 36 Cb 0.55 -5.19 -0.01 0.00 1.02 0.00 0.00 30.24 26.62 1wh4 n GLN 36 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 177.06 176.44 1wh4 n GLU 37 N -1.37 -2.97 -0.33 -1.09 1.02 -1.24 -4.86 120.64 109.79 1wh4 n GLU 37 Ca -0.13 0.45 0.15 0.00 -0.02 0.00 0.00 57.16 57.60 1wh4 n GLU 37 Cb 0.54 -5.10 0.34 0.00 -0.02 0.00 0.00 31.44 27.20 1wh4 n GLU 37 CO 0.00 0.00 0.00 0.78 1.18 0.00 0.00 177.13 179.09 1wh4 h GLY 38 N -0.61 1.76 1.07 0.62 0.00 -0.45 -0.16 103.07 105.29 1wh4 h GLY 38 Ca -0.35 -0.29 -0.08 0.00 0.00 0.00 0.00 47.33 46.61 1wh4 h GLY 38 CO 0.44 -0.19 0.11 0.11 0.00 0.00 0.00 176.54 177.00 1wh4 h TRP 39 N 0.59 1.19 -0.76 5.60 5.08 -1.29 0.61 115.95 126.97 1wh4 h TRP 39 Ca 0.60 -0.17 -0.03 0.00 1.08 0.00 0.00 58.89 60.37 1wh4 h TRP 39 Cb 1.07 -0.33 -0.03 0.00 -3.00 0.00 0.00 29.16 26.87 1wh4 h TRP 39 CO -0.04 0.99 0.37 0.87 -1.28 0.00 0.00 178.44 179.36 1wh4 h LYS 40 N 1.04 1.09 -0.41 0.12 1.57 -1.36 0.47 116.57 119.10 1wh4 h LYS 40 Ca 0.20 -0.16 -0.05 0.00 -1.87 0.00 0.00 60.65 58.77 1wh4 h LYS 40 Cb 0.45 -0.20 -0.02 0.00 0.08 0.00 0.00 32.23 32.54 1wh4 h LYS 40 CO 0.01 0.85 0.05 0.87 -0.57 0.00 0.00 179.45 180.66 1wh4 h LYS 41 N 1.07 0.69 0.42 3.15 1.57 -0.85 0.35 116.57 122.96 1wh4 h LYS 41 Ca 0.26 -0.19 -0.01 0.00 -1.87 0.00 0.00 60.65 58.84 1wh4 h LYS 41 Cb 0.11 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.33 1wh4 h LYS 41 CO -0.03 0.74 -0.32 1.25 -0.57 0.00 0.00 179.45 180.52 1wh4 h LEU 42 N 0.53 -0.83 -0.33 2.94 7.12 -0.62 -2.18 115.31 121.94 1wh4 h LEU 42 Ca 0.12 0.06 0.06 0.00 0.13 0.00 0.00 57.88 58.25 1wh4 h LEU 42 Cb 0.40 0.27 -0.05 0.00 -0.53 0.00 0.00 40.66 40.75 1wh4 h LEU 42 CO 0.01 -0.48 0.01 0.00 -0.13 0.00 0.00 178.44 177.86 1wh4 h ALA 43 N -0.26 0.30 0.00 1.25 0.00 -0.67 -1.41 119.26 118.48 1wh4 h ALA 43 Ca -0.04 0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.96 1wh4 h ALA 43 Cb 0.63 0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.56 1wh4 h ALA 43 CO -0.00 -0.39 0.00 1.55 0.00 0.00 0.00 179.25 180.41 1wh4 n VAL 44 N -5.16 0.81 0.02 0.00 3.14 0.09 -1.78 118.33 115.46 1wh4 n VAL 44 Ca 0.01 0.19 -0.04 0.00 -2.96 0.00 0.00 64.34 61.53 1wh4 n VAL 44 Cb 0.16 -1.10 -0.10 0.00 -1.06 0.00 0.00 33.84 31.74 1wh4 n VAL 44 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1wh4 h ALA 45 N 2.30 0.67 -1.95 1.55 0.00 -0.66 -3.46 119.26 117.71 1wh4 h ALA 45 Ca 0.00 -1.07 -0.57 0.00 0.00 0.00 0.00 54.91 53.28 1wh4 h ALA 45 Cb 0.39 0.28 -0.04 0.00 0.00 0.00 0.00 17.79 18.42 1wh4 h ALA 45 CO 0.00 1.20 1.03 0.42 0.00 0.00 0.00 179.25 181.90 1wh4 s ILE 46 N -2.77 3.98 0.05 0.00 1.01 -0.61 -5.00 121.20 117.84 1wh4 s ILE 46 Ca -0.03 1.09 0.02 0.00 0.00 0.00 0.00 60.65 61.73 1wh4 s ILE 46 Cb 0.08 -4.04 -0.04 0.00 0.01 0.00 0.00 42.46 38.47 1wh4 s ILE 46 CO 0.81 -0.48 0.04 -0.54 0.00 0.00 0.00 174.94 174.78 1wh4 s LYS 47 N 4.45 2.83 0.99 2.79 -0.14 -1.26 -1.08 119.74 128.32 1wh4 s LYS 47 Ca 0.61 -0.66 -0.11 0.00 -1.36 0.00 0.00 55.97 54.45 1wh4 s LYS 47 Cb -0.18 -2.70 0.19 0.00 -1.68 0.00 0.00 37.83 33.46 1wh4 s LYS 47 CO 0.26 0.59 1.10 0.15 -0.76 0.00 0.00 175.35 176.69 1wh4 s LYS 48 N -2.04 0.40 0.21 1.68 1.02 0.11 -4.61 119.74 116.52 1wh4 s LYS 48 Ca 0.25 1.22 -0.09 0.00 0.02 0.00 0.00 55.97 57.37 1wh4 s LYS 48 Cb -0.12 -1.68 0.28 0.00 -0.52 0.00 0.00 37.83 35.79 1wh4 s LYS 48 CO 0.17 -2.95 1.76 -1.35 -0.92 0.00 0.00 175.35 172.07 1wh4 h PRO 49 N -2.08 0.48 0.00 -1.68 0.11 -1.98 0.17 132.00 127.02 1wh4 h PRO 49 Ca -0.50 -0.03 -0.01 0.00 0.11 0.00 0.00 66.00 65.57 1wh4 h PRO 49 Cb 1.29 -0.11 -0.00 0.00 0.11 0.00 0.00 31.00 32.29 1wh4 h PRO 49 CO 0.46 0.32 -0.06 0.77 -0.21 0.00 0.00 178.00 179.28 1wh4 h SER 50 N 0.50 0.00 0.00 -2.05 0.02 -2.02 -3.46 113.55 106.53 1wh4 h SER 50 Ca 0.31 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.26 1wh4 h SER 50 Cb 0.34 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.88 1wh4 h SER 50 CO -0.27 0.06 0.00 0.61 -1.14 0.00 0.00 176.83 176.09 1wh4 n GLY 51 N -0.31 0.85 3.54 -3.77 0.00 0.05 -5.12 105.19 100.43 1wh4 n GLY 51 Ca -0.01 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.73 1wh4 n GLY 51 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1wh4 s ASP 52 N -0.91 1.37 0.44 1.61 1.01 -1.26 -4.76 116.67 114.18 1wh4 s ASP 52 Ca 0.00 1.40 -0.23 0.00 0.71 0.00 0.00 52.55 54.43 1wh4 s ASP 52 Cb 0.00 -2.15 -0.08 0.00 1.01 0.00 0.00 42.92 41.70 1wh4 s ASP 52 CO 0.00 -3.94 1.11 -1.81 0.21 0.00 0.00 175.17 170.74 1wh4 s ASP 53 N -2.80 6.39 0.14 0.27 1.01 -1.26 0.07 116.67 120.49 1wh4 s ASP 53 Ca 0.68 2.17 0.07 0.00 0.71 0.00 0.00 52.55 56.17 1wh4 s ASP 53 Cb -0.23 -2.59 -0.13 0.00 1.01 0.00 0.00 42.92 40.97 1wh4 s ASP 53 CO 0.63 -0.76 1.32 0.03 0.21 0.00 0.00 175.17 176.60 1wh4 h ARG 54 N 2.14 0.01 -4.19 8.23 3.08 -1.36 -3.38 114.38 118.91 1wh4 h ARG 54 Ca -0.49 -0.02 -0.42 0.00 0.07 0.00 0.00 59.98 59.12 1wh4 h ARG 54 Cb 1.23 0.01 -0.33 0.00 0.08 0.00 0.00 29.97 30.96 1wh4 h ARG 54 CO 0.61 0.96 -0.78 0.71 -1.07 0.00 0.00 179.97 180.39 1wh4 s TYR 55 N -2.84 0.87 0.52 3.04 2.02 -1.26 -5.02 117.35 114.68 1wh4 s TYR 55 Ca 0.00 -0.25 0.01 0.00 -0.37 0.00 0.00 57.07 56.46 1wh4 s TYR 55 Cb 0.10 -0.71 -0.01 0.00 -0.40 0.00 0.00 41.96 40.95 1wh4 s TYR 55 CO 0.81 -0.18 0.00 0.54 -1.57 0.00 0.00 175.55 175.16 1wh4 s ASN 56 N 0.73 4.13 0.24 2.29 2.20 -1.26 -4.62 114.94 118.65 1wh4 s ASN 56 Ca -0.11 -1.69 0.11 0.00 -0.94 0.00 0.00 52.86 50.24 1wh4 s ASN 56 Cb -0.14 0.62 0.82 0.00 -2.00 0.00 0.00 41.25 40.56 1wh4 s ASN 56 CO 0.01 -0.90 1.09 0.00 -2.94 0.00 0.00 177.10 174.36 1wh4 n GLN 57 N -1.29 -0.05 -0.04 3.55 10.64 -1.26 -1.12 117.38 127.82 1wh4 n GLN 57 Ca -0.20 0.98 -0.12 0.00 -1.83 0.00 0.00 57.00 55.82 1wh4 n GLN 57 Cb 0.67 -1.70 -0.07 0.00 -0.86 0.00 0.00 30.24 28.29 1wh4 n GLN 57 CO 0.00 0.00 0.00 0.35 -1.83 0.00 0.00 177.06 175.58 1wh4 h PHE 58 N 0.00 0.26 -0.03 2.61 3.57 -1.99 -0.16 116.94 121.20 1wh4 h PHE 58 Ca 0.54 -0.05 -0.17 0.00 3.53 0.00 0.00 57.97 61.83 1wh4 h PHE 58 Cb 1.37 -0.06 -0.01 0.00 2.79 0.00 0.00 35.95 40.03 1wh4 h PHE 58 CO -0.10 0.50 -0.72 0.45 -2.23 0.00 0.00 178.31 176.20 1wh4 h HIS 59 N -0.06 0.24 0.02 0.41 3.86 -1.52 -3.01 115.15 115.09 1wh4 h HIS 59 Ca 0.03 -0.11 -0.00 0.00 -1.16 0.00 0.00 60.37 59.13 1wh4 h HIS 59 Cb 0.41 -0.04 0.00 0.00 1.06 0.00 0.00 27.41 28.84 1wh4 h HIS 59 CO 0.04 0.84 -0.01 0.82 0.86 0.00 0.00 177.93 180.48 1wh4 h ILE 60 N 0.12 1.11 -0.33 2.45 1.08 -1.18 -1.92 117.51 118.85 1wh4 h ILE 60 Ca -0.02 -0.41 0.03 0.00 -0.39 0.00 0.00 64.86 64.07 1wh4 h ILE 60 Cb 1.28 1.39 -0.02 0.00 -3.07 0.00 0.00 36.82 36.40 1wh4 h ILE 60 CO 0.11 0.11 0.22 0.03 -0.69 0.00 0.00 178.15 177.92 1wh4 h ARG 61 N -0.21 0.31 0.67 2.37 2.47 -0.98 0.24 114.38 119.26 1wh4 h ARG 61 Ca -0.00 -0.02 -0.03 0.00 -1.26 0.00 0.00 59.98 58.67 1wh4 h ARG 61 Cb 0.20 -0.07 0.01 0.00 -1.65 0.00 0.00 29.97 28.45 1wh4 h ARG 61 CO 0.00 0.20 -0.32 0.00 0.56 0.00 0.00 179.97 180.41 1wh4 h ARG 62 N 0.32 -0.87 -0.61 0.04 2.47 -1.38 -0.72 114.38 113.62 1wh4 h ARG 62 Ca 0.14 0.06 0.09 0.00 -1.26 0.00 0.00 59.98 59.00 1wh4 h ARG 62 Cb 0.15 0.20 -0.04 0.00 -1.65 0.00 0.00 29.97 28.63 1wh4 h ARG 62 CO -0.03 -0.58 0.41 0.74 0.56 0.00 0.00 179.97 181.07 1wh4 h PHE 63 N -0.92 0.50 -0.07 3.04 0.04 -0.34 -0.73 116.94 118.46 1wh4 h PHE 63 Ca -0.09 0.01 -0.00 0.00 2.80 0.00 0.00 57.97 60.69 1wh4 h PHE 63 Cb 0.70 -0.16 -0.00 0.00 2.20 0.00 0.00 35.95 38.68 1wh4 h PHE 63 CO -0.02 0.25 0.04 0.93 -0.60 0.00 0.00 178.31 178.90 1wh4 h GLU 64 N 0.48 0.09 -0.07 1.51 5.08 -0.40 -1.96 114.58 119.32 1wh4 h GLU 64 Ca 0.28 -0.01 0.02 0.00 -1.00 0.00 0.00 59.36 58.65 1wh4 h GLU 64 Cb 0.45 -0.02 -0.00 0.00 0.50 0.00 0.00 28.75 29.68 1wh4 h GLU 64 CO -0.08 0.14 0.05 0.00 -1.00 0.00 0.00 179.01 178.12 1wh4 h ALA 65 N 0.95 2.06 0.45 3.43 0.00 0.34 0.20 119.26 126.70 1wh4 h ALA 65 Ca 0.02 -0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.91 1wh4 h ALA 65 Cb 0.07 0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.87 1wh4 h ALA 65 CO -0.00 -0.09 -0.22 -0.07 0.00 0.00 0.00 179.25 178.87 1wh4 h LEU 66 N 0.00 -0.51 -1.40 0.00 3.38 -0.96 -2.93 115.31 112.89 1wh4 h LEU 66 Ca 0.03 -0.08 -0.04 0.00 0.09 0.00 0.00 57.88 57.89 1wh4 h LEU 66 Cb 0.14 0.13 -0.02 0.00 0.09 0.00 0.00 40.66 41.01 1wh4 h LEU 66 CO -0.00 -0.21 0.01 0.17 0.09 0.00 0.00 178.44 178.50 1wh4 h LEU 67 N -0.81 0.38 0.00 1.67 8.10 -0.52 -0.07 115.31 124.05 1wh4 h LEU 67 Ca -0.06 -0.06 0.00 0.00 0.11 0.00 0.00 57.88 57.87 1wh4 h LEU 67 Cb 0.56 -0.10 0.00 0.00 -0.44 0.00 0.00 40.66 40.68 1wh4 h LEU 67 CO 0.10 0.43 0.00 0.00 -4.11 0.00 0.00 178.44 174.86 1wh4 n GLN 68 N -4.33 0.31 0.00 0.17 1.13 0.61 -1.31 117.38 113.97 1wh4 n GLN 68 Ca 0.01 0.10 0.00 0.00 -1.94 0.00 0.00 57.00 55.16 1wh4 n GLN 68 Cb 0.21 -1.50 0.00 0.00 0.11 0.00 0.00 30.24 29.06 1wh4 n GLN 68 CO 0.00 0.00 0.00 0.25 -1.44 0.00 0.00 177.06 175.87 1wh4 n THR 69 N -1.24 0.72 -0.83 5.09 -2.24 -0.17 -5.02 114.28 110.58 1wh4 n THR 69 Ca 0.10 -0.80 0.00 0.00 -2.27 0.00 0.00 64.05 61.07 1wh4 n THR 69 Cb 0.13 0.66 0.00 0.00 -2.10 0.00 0.00 70.33 69.02 1wh4 n THR 69 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1wh4 n GLY 70 N -0.36 0.77 3.68 3.38 0.00 -0.41 -5.03 105.19 107.22 1wh4 n GLY 70 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 1wh4 n GLY 70 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1wh4 s LYS 71 N -0.17 4.34 -0.07 1.61 1.02 -0.53 -4.92 119.74 121.03 1wh4 s LYS 71 Ca 0.00 1.60 -0.29 0.00 0.02 0.00 0.00 55.97 57.29 1wh4 s LYS 71 Cb 0.00 -3.59 -0.06 0.00 -0.52 0.00 0.00 37.83 33.66 1wh4 s LYS 71 CO 0.00 -0.47 1.88 0.45 -0.92 0.00 0.00 175.35 176.29 1wh4 s SER 72 N 1.45 6.31 0.28 2.83 0.15 -1.26 -2.23 113.70 121.24 1wh4 s SER 72 Ca 0.53 2.26 0.04 0.00 0.70 0.00 0.00 55.95 59.49 1wh4 s SER 72 Cb -0.22 -2.53 0.42 0.00 -1.71 0.00 0.00 66.02 61.98 1wh4 s SER 72 CO 0.19 -1.22 1.70 1.55 1.20 0.00 0.00 173.24 176.67 1wh4 h PRO 73 N 11.15 0.36 -0.06 5.44 0.13 -1.91 -2.38 132.00 144.75 1wh4 h PRO 73 Ca -0.43 -0.16 0.03 0.00 -0.87 0.00 0.00 66.00 64.58 1wh4 h PRO 73 Cb 1.21 -0.01 -0.04 0.00 0.13 0.00 0.00 31.00 32.29 1wh4 h PRO 73 CO 0.96 0.67 -0.19 1.15 -0.23 0.00 0.00 178.00 180.35 1wh4 h THR 74 N 0.31 0.53 -0.06 1.56 2.02 -1.90 0.47 112.91 115.85 1wh4 h THR 74 Ca 0.04 0.00 -0.00 0.00 0.77 0.00 0.00 66.41 67.22 1wh4 h THR 74 Cb 0.76 0.53 -0.00 0.00 -1.74 0.00 0.00 68.15 67.70 1wh4 h THR 74 CO 0.06 0.00 0.04 0.00 0.37 0.00 0.00 175.52 175.98 1wh4 h GLU 76 N 0.02 0.52 0.45 0.00 4.39 -1.36 -0.62 114.58 117.98 1wh4 h GLU 76 Ca 0.02 -0.11 -0.02 0.00 0.34 0.00 0.00 59.36 59.59 1wh4 h GLU 76 Cb 0.06 -0.07 0.00 0.00 -0.10 0.00 0.00 28.75 28.64 1wh4 h GLU 76 CO -0.00 0.56 -0.22 1.25 -1.16 0.00 0.00 179.01 179.44 1wh4 h LEU 77 N 0.38 -0.51 -0.58 1.33 5.85 -0.73 -0.71 115.31 120.35 1wh4 h LEU 77 Ca 0.11 -0.01 0.03 0.00 0.84 0.00 0.00 57.88 58.85 1wh4 h LEU 77 Cb 0.26 0.13 -0.04 0.00 0.37 0.00 0.00 40.66 41.38 1wh4 h LEU 77 CO -0.00 -0.33 0.35 -0.07 -0.34 0.00 0.00 178.44 178.04 1wh4 h LEU 78 N -0.65 0.56 -0.02 2.25 3.38 -0.97 0.79 115.31 120.65 1wh4 h LEU 78 Ca -0.06 0.01 -0.00 0.00 0.09 0.00 0.00 57.88 57.91 1wh4 h LEU 78 Cb 0.49 -0.11 -0.00 0.00 0.09 0.00 0.00 40.66 41.12 1wh4 h LEU 78 CO 0.10 0.39 0.01 0.15 0.09 0.00 0.00 178.44 179.18 1wh4 h PHE 79 N 0.68 0.03 -0.02 1.13 3.57 -0.98 -1.43 116.94 119.92 1wh4 h PHE 79 Ca 0.23 -0.00 -0.19 0.00 3.53 0.00 0.00 57.97 61.54 1wh4 h PHE 79 Cb 0.04 -0.01 -0.01 0.00 2.79 0.00 0.00 35.95 38.76 1wh4 h PHE 79 CO -0.06 0.07 -0.83 0.22 -2.23 0.00 0.00 178.31 175.48 1wh4 h ASP 80 N -0.02 0.32 0.05 0.41 3.58 -0.85 -2.43 116.42 117.49 1wh4 h ASP 80 Ca 0.01 -0.25 -0.03 0.00 0.42 0.00 0.00 57.03 57.18 1wh4 h ASP 80 Cb 0.05 -0.10 -0.01 0.00 1.72 0.00 0.00 39.33 41.00 1wh4 h ASP 80 CO -0.00 1.02 -0.10 -0.25 -2.88 0.00 0.00 179.24 177.03 1wh4 h TRP 81 N 0.15 0.13 0.00 0.28 7.01 -0.84 -1.92 115.95 120.76 1wh4 h TRP 81 Ca -0.04 -0.01 0.00 0.00 2.11 0.00 0.00 58.89 60.95 1wh4 h TRP 81 Cb 1.44 -0.04 0.00 0.00 -2.10 0.00 0.00 29.16 28.46 1wh4 h TRP 81 CO 0.03 0.24 0.00 0.41 -2.79 0.00 0.00 178.44 176.33 1wh4 n GLY 82 N -1.07 -0.93 0.00 2.65 0.00 -0.54 -1.18 105.19 104.11 1wh4 n GLY 82 Ca -0.01 0.15 0.12 0.00 0.00 0.00 0.00 46.02 46.28 1wh4 n GLY 82 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 1wh4 n THR 83 N -2.18 0.00 1.07 2.61 5.66 -0.72 -4.36 114.28 116.36 1wh4 n THR 83 Ca -0.00 -0.00 0.12 0.00 -3.05 0.00 0.00 64.05 61.11 1wh4 n THR 83 Cb 0.08 0.08 0.10 0.00 -1.55 0.00 0.00 70.33 69.04 1wh4 n THR 83 CO 0.00 0.00 0.00 0.41 -3.05 0.00 0.00 175.07 172.43 1wh4 n THR 84 N -1.49 0.00 -1.71 1.09 -1.04 -0.33 -4.96 114.28 105.84 1wh4 n THR 84 Ca 0.06 -0.26 -0.01 0.00 -2.04 0.00 0.00 64.05 61.80 1wh4 n THR 84 Cb 0.34 1.08 0.01 0.00 -1.82 0.00 0.00 70.33 69.93 1wh4 n THR 84 CO 0.00 0.00 0.00 0.59 -0.64 0.00 0.00 175.07 175.02 1wh4 n ASN 85 N -0.00 -2.61 -4.23 8.00 5.03 -1.26 -5.12 115.26 115.07 1wh4 n ASN 85 Ca 0.11 -0.07 -0.13 0.00 0.87 0.00 0.00 54.58 55.36 1wh4 n ASN 85 Cb 0.45 -1.19 -0.10 0.00 -1.02 0.00 0.00 39.78 37.92 1wh4 n ASN 85 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1wh4 s THR 87 N -3.45 0.76 0.34 0.00 -4.23 -1.26 -3.20 115.64 104.60 1wh4 s THR 87 Ca 0.16 -2.00 0.06 0.00 -1.18 0.00 0.00 61.69 58.72 1wh4 s THR 87 Cb 0.04 -2.46 0.30 0.00 1.34 0.00 0.00 72.50 71.72 1wh4 s THR 87 CO -0.01 0.00 1.90 0.58 -0.54 0.00 0.00 174.62 176.56 1wh4 h VAL 88 N 1.88 0.95 0.00 2.29 2.07 -0.66 -0.03 116.25 122.75 1wh4 h VAL 88 Ca -0.37 -0.28 -0.00 0.00 0.82 0.00 0.00 66.70 66.87 1wh4 h VAL 88 Cb 1.27 0.07 -0.00 0.00 -1.52 0.00 0.00 31.29 31.11 1wh4 h VAL 88 CO 0.61 0.15 -0.02 1.23 0.02 0.00 0.00 177.57 179.55 1wh4 h GLY 89 N 0.81 0.00 0.58 2.17 0.00 -1.17 0.03 103.07 105.49 1wh4 h GLY 89 Ca 0.40 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.72 1wh4 h GLY 89 CO -0.16 0.00 -0.06 -1.80 0.00 0.00 0.00 176.54 174.52 1wh4 h ASP 90 N 0.00 -0.13 0.50 0.19 1.82 -1.47 -3.28 116.42 114.06 1wh4 h ASP 90 Ca -0.00 -0.33 -0.02 0.00 -0.39 0.00 0.00 57.03 56.29 1wh4 h ASP 90 Cb 0.99 0.03 -0.02 0.00 0.68 0.00 0.00 39.33 41.02 1wh4 h ASP 90 CO 0.00 0.28 -0.44 0.25 -1.61 0.00 0.00 179.24 177.73 1wh4 h LEU 91 N -0.58 -1.19 -0.84 2.28 5.85 -0.73 -2.67 115.31 117.43 1wh4 h LEU 91 Ca -0.02 0.09 0.21 0.00 0.84 0.00 0.00 57.88 59.00 1wh4 h LEU 91 Cb 0.46 0.38 -0.13 0.00 0.37 0.00 0.00 40.66 41.74 1wh4 h LEU 91 CO 0.03 -0.60 0.25 0.58 -0.34 0.00 0.00 178.44 178.35 1wh4 h VAL 92 N -0.92 0.40 -0.06 1.05 2.07 -1.18 0.10 116.25 117.71 1wh4 h VAL 92 Ca -0.06 -0.09 0.04 0.00 0.82 0.00 0.00 66.70 67.40 1wh4 h VAL 92 Cb 0.79 0.11 -0.06 0.00 -1.52 0.00 0.00 31.29 30.61 1wh4 h VAL 92 CO -0.02 0.05 -0.36 -0.78 0.02 0.00 0.00 177.57 176.48 1wh4 h ASP 93 N 0.26 -1.09 -0.52 0.57 1.82 -1.53 0.34 116.42 116.26 1wh4 h ASP 93 Ca 0.51 0.15 -0.10 0.00 -0.39 0.00 0.00 57.03 57.21 1wh4 h ASP 93 Cb 0.99 0.44 -0.02 0.00 0.68 0.00 0.00 39.33 41.42 1wh4 h ASP 93 CO -0.59 -0.40 -0.03 -0.07 -1.61 0.00 0.00 179.24 176.53 1wh4 h LEU 94 N -0.48 0.96 -0.72 2.28 3.38 -1.16 -1.70 115.31 117.87 1wh4 h LEU 94 Ca 0.07 -0.28 0.02 0.00 0.09 0.00 0.00 57.88 57.78 1wh4 h LEU 94 Cb 0.59 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 41.04 1wh4 h LEU 94 CO -0.32 1.03 0.47 -0.07 0.09 0.00 0.00 178.44 179.64 1wh4 h LEU 95 N 0.89 0.80 -0.63 1.67 3.38 -0.10 -0.31 115.31 121.01 1wh4 h LEU 95 Ca 0.16 -0.01 -0.10 0.00 0.09 0.00 0.00 57.88 58.01 1wh4 h LEU 95 Cb 0.57 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 41.10 1wh4 h LEU 95 CO 0.03 0.57 -0.01 0.58 0.09 0.00 0.00 178.44 179.70 1wh4 h VAL 96 N 0.95 1.27 -0.80 1.22 2.07 -0.67 0.13 116.25 120.41 1wh4 h VAL 96 Ca 0.28 -1.17 0.06 0.00 0.82 0.00 0.00 66.70 66.68 1wh4 h VAL 96 Cb -0.06 0.82 -0.06 0.00 -1.52 0.00 0.00 31.29 30.47 1wh4 h VAL 96 CO -0.08 0.42 0.49 0.06 0.02 0.00 0.00 177.57 178.48 1wh4 h GLN 97 N 0.96 0.88 -0.06 1.57 3.07 -0.36 -1.00 115.11 120.18 1wh4 h GLN 97 Ca 0.17 -0.05 0.00 0.00 0.09 0.00 0.00 58.65 58.86 1wh4 h GLN 97 Cb 0.57 -0.20 0.00 0.00 0.08 0.00 0.00 27.48 27.93 1wh4 h GLN 97 CO 0.03 0.58 0.00 0.44 0.09 0.00 0.00 178.83 179.97 1wh4 n ILE 98 N -4.65 0.07 -1.04 1.86 -5.35 -0.22 -4.91 119.36 105.12 1wh4 n ILE 98 Ca 0.11 -0.14 -0.01 0.00 -0.27 0.00 0.00 62.75 62.44 1wh4 n ILE 98 Cb 0.16 -0.03 -0.01 0.00 -1.74 0.00 0.00 39.64 38.02 1wh4 n ILE 98 CO 0.00 0.00 0.00 1.21 -1.76 0.00 0.00 176.55 176.00 1wh4 n GLU 99 N -0.36 -0.43 -2.20 6.28 2.13 -0.38 -4.95 120.64 120.72 1wh4 n GLU 99 Ca 0.16 0.29 -0.42 0.00 0.66 0.00 0.00 57.16 57.84 1wh4 n GLU 99 Cb 0.18 -3.75 0.00 0.00 0.27 0.00 0.00 31.44 28.14 1wh4 n GLU 99 CO 0.00 0.00 0.00 1.28 -0.41 0.00 0.00 177.13 178.00 1wh4 n LEU 100 N -0.17 6.80 -0.14 4.31 7.99 0.41 -4.77 117.00 131.43 1wh4 n LEU 100 Ca -0.01 -4.58 -0.09 0.00 -0.01 0.00 0.00 56.01 51.32 1wh4 n LEU 100 Cb 0.13 -1.50 0.05 0.00 -0.11 0.00 0.00 43.42 41.99 1wh4 n LEU 100 CO 0.02 1.39 0.74 -0.26 -1.51 0.00 0.00 177.39 177.77 1wh4 h PHE 101 N 5.71 1.03 -0.07 -1.77 0.04 -1.91 -2.98 116.94 116.99 1wh4 h PHE 101 Ca 0.44 -0.22 0.04 0.00 2.80 0.00 0.00 57.97 61.03 1wh4 h PHE 101 Cb 0.61 -0.25 -0.06 0.00 2.20 0.00 0.00 35.95 38.44 1wh4 h PHE 101 CO 1.31 1.00 -0.41 0.00 -0.60 0.00 0.00 178.31 179.61 1wh4 h ALA 102 N 1.01 -0.60 -0.06 2.45 0.00 -1.96 0.16 119.26 120.27 1wh4 h ALA 102 Ca 0.12 -0.02 -0.11 0.00 0.00 0.00 0.00 54.91 54.90 1wh4 h ALA 102 Cb 0.69 0.74 -0.01 0.00 0.00 0.00 0.00 17.79 19.21 1wh4 h ALA 102 CO 0.05 -0.92 -0.48 -1.00 0.00 0.00 0.00 179.25 176.89 1wh4 h PRO 103 N -0.52 0.14 -0.18 0.00 0.13 -1.93 -1.72 132.00 127.92 1wh4 h PRO 103 Ca 0.06 -0.08 0.04 0.00 -0.87 0.00 0.00 66.00 65.16 1wh4 h PRO 103 Cb 0.63 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 31.72 1wh4 h PRO 103 CO -0.35 0.60 -0.08 0.00 -0.23 0.00 0.00 178.00 177.93 1wh4 h ALA 104 N 1.39 0.07 -0.64 -0.56 0.00 -1.29 -2.71 119.26 115.53 1wh4 h ALA 104 Ca 0.00 0.07 -0.07 0.00 0.00 0.00 0.00 54.91 54.91 1wh4 h ALA 104 Cb 0.90 0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.86 1wh4 h ALA 104 CO 0.07 -0.51 0.11 1.15 0.00 0.00 0.00 179.25 180.06 1wh4 h THR 105 N -0.06 1.26 -0.53 0.00 2.02 -0.43 0.80 112.91 115.97 1wh4 h THR 105 Ca 0.10 -1.01 -0.03 0.00 0.77 0.00 0.00 66.41 66.24 1wh4 h THR 105 Cb 0.20 0.65 -0.03 0.00 -1.74 0.00 0.00 68.15 67.23 1wh4 h THR 105 CO -0.21 0.38 0.22 0.25 0.37 0.00 0.00 175.52 176.52 1wh4 h LEU 106 N 0.98 0.69 0.05 2.58 5.85 -1.13 -1.47 115.31 122.87 1wh4 h LEU 106 Ca 0.20 -0.08 -0.13 0.00 0.84 0.00 0.00 57.88 58.71 1wh4 h LEU 106 Cb 0.42 -0.18 0.01 0.00 0.37 0.00 0.00 40.66 41.29 1wh4 h LEU 106 CO 0.01 0.62 -0.53 -0.07 -0.34 0.00 0.00 178.44 178.13 1wh4 h LEU 107 N 0.76 0.37 -6.42 2.25 3.38 -1.13 -3.45 115.31 111.07 1wh4 h LEU 107 Ca 0.18 -0.87 -0.29 0.00 0.09 0.00 0.00 57.88 56.99 1wh4 h LEU 107 Cb 0.14 -0.12 -0.31 0.00 0.09 0.00 0.00 40.66 40.46 1wh4 h LEU 107 CO -0.02 1.20 -0.61 -0.76 0.09 0.00 0.00 178.44 178.34 1wh4 s LEU 108 N -8.18 -0.38 0.35 1.67 1.43 0.23 -3.80 118.68 110.00 1wh4 s LEU 108 Ca -0.15 -0.79 0.27 0.00 -1.03 0.00 0.00 54.13 52.44 1wh4 s LEU 108 Cb 0.01 0.70 0.97 0.00 0.03 0.00 0.00 46.19 47.90 1wh4 s LEU 108 CO 0.79 -0.36 1.79 1.55 0.23 0.00 0.00 176.35 180.35 1wh4 h PRO 109 N 8.03 0.00 0.00 1.29 0.13 -1.49 -3.00 132.00 136.96 1wh4 h PRO 109 Ca -0.09 0.00 -0.13 0.00 -0.87 0.00 0.00 66.00 64.92 1wh4 h PRO 109 Cb 1.09 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.19 1wh4 h PRO 109 CO 0.29 0.00 -1.54 -3.47 -0.23 0.00 0.00 178.00 173.05 1wh4 n ASP 110 N -2.58 0.61 -0.04 1.44 -0.08 -1.26 -4.51 116.55 110.14 1wh4 n ASP 110 Ca 0.03 0.26 -0.15 0.00 -1.51 0.00 0.00 54.79 53.42 1wh4 n ASP 110 Cb 0.33 0.63 -0.08 0.00 2.34 0.00 0.00 41.12 44.34 1wh4 n ASP 110 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1wh4 h ALA 111 N 1.59 0.22 -2.14 -1.67 0.00 -1.90 -3.44 119.26 111.92 1wh4 h ALA 111 Ca -0.15 -0.45 -0.60 0.00 0.00 0.00 0.00 54.91 53.72 1wh4 h ALA 111 Cb 1.44 -0.03 0.10 0.00 0.00 0.00 0.00 17.79 19.30 1wh4 h ALA 111 CO 0.03 0.30 0.33 1.55 0.00 0.00 0.00 179.25 181.46 1wh4 n VAL 112 N -4.34 1.64 -1.08 0.00 3.14 -1.26 -4.84 118.33 111.60 1wh4 n VAL 112 Ca -0.07 -0.41 -0.32 0.00 -2.96 0.00 0.00 64.34 60.58 1wh4 n VAL 112 Cb 0.52 -1.21 -0.03 0.00 -1.06 0.00 0.00 33.84 32.06 1wh4 n VAL 112 CO 0.00 0.00 0.00 -0.81 -6.46 0.00 0.00 176.83 169.56 1wh4 n PRO 113 N 1.08 3.03 -2.29 1.45 -0.04 -1.26 -4.75 135.00 132.21 1wh4 n PRO 113 Ca 0.10 -1.88 -0.04 0.00 -0.04 0.00 0.00 63.50 61.63 1wh4 n PRO 113 Cb 0.32 -2.64 -0.01 0.00 -0.04 0.00 0.00 33.50 31.13 1wh4 n PRO 113 CO 0.00 0.00 0.00 0.94 -0.04 0.00 0.00 175.50 176.40 1wh4 n GLN 114 N 3.79 0.23 -2.07 0.54 7.27 -1.26 -5.11 117.38 120.78 1wh4 n GLN 114 Ca 0.64 -0.87 0.02 0.00 0.07 0.00 0.00 57.00 56.86 1wh4 n GLN 114 Cb 0.20 0.85 0.03 0.00 2.41 0.00 0.00 30.24 33.74 1wh4 n GLN 114 CO 0.00 0.00 0.00 -2.37 0.07 0.00 0.00 177.06 174.76 1wh4 n THR 115 N -0.18 0.51 -3.92 1.69 5.66 -1.26 -4.93 114.28 111.85 1wh4 n THR 115 Ca -0.00 -1.73 -0.31 0.00 -3.05 0.00 0.00 64.05 58.97 1wh4 n THR 115 Cb 0.18 1.10 -0.15 0.00 -1.55 0.00 0.00 70.33 69.91 1wh4 n THR 115 CO 0.00 0.00 0.00 0.68 -3.05 0.00 0.00 175.07 172.70 1wh4 s VAL 116 N -1.54 1.78 0.55 1.08 -7.23 -1.26 -5.10 120.40 108.67 1wh4 s VAL 116 Ca 0.28 -1.96 -0.05 0.00 -1.81 0.00 0.00 61.98 58.45 1wh4 s VAL 116 Cb 0.34 -2.29 -0.01 0.00 0.56 0.00 0.00 36.38 34.98 1wh4 s VAL 116 CO -0.11 -0.58 0.85 -0.54 -0.31 0.00 0.00 175.10 174.41 1wh4 s LYS 117 N 1.17 3.13 0.24 4.82 1.02 -1.26 -5.01 119.74 123.84 1wh4 s LYS 117 Ca 0.09 0.03 0.04 0.00 0.02 0.00 0.00 55.97 56.15 1wh4 s LYS 117 Cb -0.18 -2.33 -0.02 0.00 -0.52 0.00 0.00 37.83 34.78 1wh4 s LYS 117 CO -0.13 -0.51 0.22 0.43 -0.92 0.00 0.00 175.35 174.44 1wh4 n SER 118 N -2.44 -0.57 -4.22 2.83 7.64 -1.26 -5.15 113.62 110.45 1wh4 n SER 118 Ca 0.03 -2.51 -0.17 0.00 1.01 0.00 0.00 58.87 57.23 1wh4 n SER 118 Cb 0.57 1.27 -0.11 0.00 -1.01 0.00 0.00 64.21 64.93 1wh4 n SER 118 CO 0.00 0.00 0.00 -1.48 -3.01 0.00 0.00 175.04 170.55 1wh4 s LEU 119 N 0.00 2.39 0.32 -3.43 2.34 -1.26 -4.83 118.68 114.22 1wh4 s LEU 119 Ca 0.27 -0.80 -0.27 0.00 0.06 0.00 0.00 54.13 53.40 1wh4 s LEU 119 Cb 0.01 -0.49 -0.09 0.00 -0.56 0.00 0.00 46.19 45.05 1wh4 s LEU 119 CO 0.19 -0.16 1.00 -2.16 -1.06 0.00 0.00 176.35 174.15 1wh4 s PRO 120 N -2.62 4.52 0.01 1.48 0.04 -1.26 -5.03 135.00 132.13 1wh4 s PRO 120 Ca 0.07 1.47 -0.09 0.00 0.04 0.00 0.00 61.00 62.50 1wh4 s PRO 120 Cb -0.05 -2.86 -0.05 0.00 0.04 0.00 0.00 34.50 31.58 1wh4 s PRO 120 CO 0.02 0.19 0.86 -1.00 0.04 0.00 0.00 177.00 177.11 1wh4 h PRO 121 N 3.23 -0.31 -4.59 0.56 0.13 -2.08 -3.47 132.00 125.47 1wh4 h PRO 121 Ca -0.47 0.02 -0.27 0.00 -0.87 0.00 0.00 66.00 64.41 1wh4 h PRO 121 Cb 1.20 0.07 -0.14 0.00 0.13 0.00 0.00 31.00 32.26 1wh4 h PRO 121 CO 0.65 -0.21 -0.57 -1.12 -0.23 0.00 0.00 178.00 176.52 1wh4 s SER 122 N -2.98 0.41 0.29 1.44 0.01 -1.26 -5.19 113.70 106.42 1wh4 s SER 122 Ca -0.05 -1.43 0.00 0.00 1.31 0.00 0.00 55.95 55.78 1wh4 s SER 122 Cb 0.00 0.42 0.00 0.00 0.21 0.00 0.00 66.02 66.66 1wh4 s SER 122 CO 0.14 -0.90 0.00 0.61 0.41 0.00 0.00 173.24 173.50 1wh4 n GLY 123 N -0.34 0.00 3.55 3.44 0.00 -1.26 -4.97 105.19 105.61 1wh4 n GLY 123 Ca 0.03 -1.79 -0.35 0.00 0.00 0.00 0.00 46.02 43.91 1wh4 n GLY 123 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wh4 s PRO 124 N -0.60 2.63 0.48 1.61 0.04 -1.26 -4.96 135.00 132.94 1wh4 s PRO 124 Ca 0.00 0.28 0.03 0.00 0.04 0.00 0.00 61.00 61.35 1wh4 s PRO 124 Cb 0.00 -4.61 -0.03 0.00 0.04 0.00 0.00 34.50 29.90 1wh4 s PRO 124 CO 0.00 -2.92 0.04 -1.54 0.04 0.00 0.00 177.00 172.62 1wh4 s SER 125 N 7.93 4.10 0.00 6.66 1.04 -1.26 -5.15 113.70 127.03 1wh4 s SER 125 Ca 0.67 -1.51 0.00 0.00 0.48 0.00 0.00 55.95 55.59 1wh4 s SER 125 Cb -0.10 0.19 0.00 0.00 0.10 0.00 0.00 66.02 66.20 1wh4 s SER 125 CO 0.13 -0.73 0.00 -1.20 0.98 0.00 0.00 173.24 172.42 1wh4 n SER 126 N -1.21 0.00 0.00 7.02 7.64 -1.26 -5.21 113.62 120.60 1wh4 n SER 126 Ca -0.13 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.75 1wh4 n SER 126 Cb 0.67 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.87 1wh4 n SER 126 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64