#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 4.42 0.08 1.61 1.04 -1.26 -5.11 113.70 114.48 1wh4 s SER 2 Ca 0.00 1.58 0.04 0.00 0.48 0.00 0.00 55.95 58.04 1wh4 s SER 2 Cb 0.00 -2.32 -0.03 0.00 0.10 0.00 0.00 66.02 63.77 1wh4 s SER 2 CO 0.00 -2.05 -0.11 -0.44 0.98 0.00 0.00 173.24 171.62 1wh4 s SER 3 N -3.60 1.41 0.00 7.02 0.01 -1.26 -5.16 113.70 112.12 1wh4 s SER 3 Ca 0.61 -0.72 0.00 0.00 1.31 0.00 0.00 55.95 57.15 1wh4 s SER 3 Cb -0.16 -0.00 0.00 0.00 0.21 0.00 0.00 66.02 66.07 1wh4 s SER 3 CO 0.56 -0.21 0.00 0.61 0.41 0.00 0.00 173.24 174.61 1wh4 n GLY 4 N 0.87 1.85 3.78 3.44 0.00 -1.26 -5.18 105.19 108.69 1wh4 n GLY 4 Ca -0.18 -0.66 -0.04 0.00 0.00 0.00 0.00 46.02 45.14 1wh4 n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1wh4 s SER 5 N -0.29 -0.17 0.05 1.61 1.04 -1.26 -5.07 113.70 109.61 1wh4 s SER 5 Ca 0.00 -0.47 0.00 0.00 0.48 0.00 0.00 55.95 55.96 1wh4 s SER 5 Cb 0.00 0.53 0.00 0.00 0.10 0.00 0.00 66.02 66.65 1wh4 s SER 5 CO 0.00 -0.99 0.00 -1.20 0.98 0.00 0.00 173.24 172.03 1wh4 n SER 6 N -0.53 0.14 0.00 7.02 7.64 -1.26 -5.00 113.62 121.64 1wh4 n SER 6 Ca -0.06 0.08 0.00 0.00 1.01 0.00 0.00 58.87 59.90 1wh4 n SER 6 Cb 0.60 -0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.80 1wh4 n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1wh4 n GLY 7 N 2.43 1.93 3.30 0.23 0.00 -1.26 -4.89 105.19 106.93 1wh4 n GLY 7 Ca 0.00 -1.06 -0.31 0.00 0.00 0.00 0.00 46.02 44.64 1wh4 n GLY 7 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 1wh4 s MET 8 N -2.00 2.32 0.11 1.61 1.75 -1.26 -5.04 119.30 116.79 1wh4 s MET 8 Ca 0.00 -0.91 -0.13 0.00 -1.25 0.00 0.00 55.69 53.41 1wh4 s MET 8 Cb 0.00 -2.11 0.02 0.00 2.84 0.00 0.00 34.83 35.58 1wh4 s MET 8 CO 0.00 0.48 0.31 0.54 -0.65 0.00 0.00 175.02 175.70 1wh4 s ASN 9 N -0.42 -0.07 0.10 1.11 4.22 -1.26 -5.14 114.94 113.49 1wh4 s ASN 9 Ca 0.04 -0.49 -0.30 0.00 -2.14 0.00 0.00 52.86 49.97 1wh4 s ASN 9 Cb -0.12 0.41 -0.06 0.00 1.28 0.00 0.00 41.25 42.77 1wh4 s ASN 9 CO 0.01 -0.80 1.03 -0.54 -2.04 0.00 0.00 177.10 174.76 1wh4 s LYS 10 N -3.84 4.62 0.00 3.55 1.02 -1.26 -5.06 119.74 118.77 1wh4 s LYS 10 Ca 0.04 1.56 0.00 0.00 0.02 0.00 0.00 55.97 57.59 1wh4 s LYS 10 Cb 0.03 -3.36 0.00 0.00 -0.52 0.00 0.00 37.83 33.98 1wh4 s LYS 10 CO -0.11 0.08 0.00 -0.35 -0.92 0.00 0.00 175.35 174.05 1wh4 n PRO 11 N 3.00 2.76 -2.62 -1.68 -0.04 -1.26 -5.00 135.00 130.16 1wh4 n PRO 11 Ca 0.04 0.00 -0.41 0.00 -0.04 0.00 0.00 63.50 63.08 1wh4 n PRO 11 Cb 0.48 0.00 -0.04 0.00 -0.04 0.00 0.00 33.50 33.91 1wh4 n PRO 11 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1wh4 s LEU 12 N 0.00 4.45 0.31 1.53 2.01 -1.25 -5.02 118.68 120.72 1wh4 s LEU 12 Ca 0.00 1.89 -0.29 0.00 0.01 0.00 0.00 54.13 55.74 1wh4 s LEU 12 Cb 0.00 -3.59 -0.10 0.00 0.01 0.00 0.00 46.19 42.51 1wh4 s LEU 12 CO 0.00 -0.21 1.35 0.42 1.01 0.00 0.00 176.35 178.92 1wh4 s THR 13 N 0.28 2.69 0.54 5.49 -4.23 -1.26 -4.80 115.64 114.34 1wh4 s THR 13 Ca 0.50 0.66 0.20 0.00 -1.18 0.00 0.00 61.69 61.87 1wh4 s THR 13 Cb -0.26 -3.42 0.29 0.00 1.34 0.00 0.00 72.50 70.45 1wh4 s THR 13 CO 0.31 0.14 2.17 1.55 -0.54 0.00 0.00 174.62 178.26 1wh4 h PRO 14 N 3.81 0.00 0.00 3.99 0.13 -1.94 -0.72 132.00 137.27 1wh4 h PRO 14 Ca -0.48 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.65 1wh4 h PRO 14 Cb 1.22 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.35 1wh4 h PRO 14 CO 0.69 0.01 0.00 -1.13 -0.23 0.00 0.00 178.00 177.33 1wh4 n SER 15 N -4.33 0.00 -4.73 1.44 3.41 -1.26 -0.60 113.62 107.54 1wh4 n SER 15 Ca -0.03 0.15 -0.42 0.00 -0.26 0.00 0.00 58.87 58.31 1wh4 n SER 15 Cb 0.09 -0.36 -0.03 0.00 -0.26 0.00 0.00 64.21 63.65 1wh4 n SER 15 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 1wh4 s THR 16 N -2.73 2.56 0.60 6.66 2.01 -0.28 -4.82 115.64 119.65 1wh4 s THR 16 Ca 0.18 0.44 -0.17 0.00 0.31 0.00 0.00 61.69 62.45 1wh4 s THR 16 Cb 0.16 -3.28 -0.03 0.00 0.01 0.00 0.00 72.50 69.36 1wh4 s THR 16 CO 0.39 0.05 1.12 -0.31 -0.69 0.00 0.00 174.62 175.18 1wh4 s TYR 17 N 0.58 2.65 0.28 4.92 1.51 -1.26 -0.34 117.35 125.70 1wh4 s TYR 17 Ca 0.65 1.55 -0.02 0.00 -1.01 0.00 0.00 57.07 58.23 1wh4 s TYR 17 Cb -0.44 -3.23 0.40 0.00 -0.11 0.00 0.00 41.96 38.58 1wh4 s TYR 17 CO 0.38 -1.62 1.90 0.82 -1.11 0.00 0.00 175.55 175.92 1wh4 h ILE 18 N 0.65 1.22 -0.10 2.71 1.08 -1.86 -1.46 117.51 119.75 1wh4 h ILE 18 Ca -0.48 -0.56 0.03 0.00 -0.39 0.00 0.00 64.86 63.45 1wh4 h ILE 18 Cb 1.25 0.24 -0.00 0.00 -3.07 0.00 0.00 36.82 35.24 1wh4 h ILE 18 CO 0.56 0.25 0.14 0.08 -0.69 0.00 0.00 178.15 178.48 1wh4 h ARG 19 N 1.03 0.00 0.00 2.37 0.11 -1.81 -2.33 114.38 113.75 1wh4 h ARG 19 Ca 0.26 0.00 -0.06 0.00 0.10 0.00 0.00 59.98 60.28 1wh4 h ARG 19 Cb 0.04 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.11 1wh4 h ARG 19 CO -0.04 0.00 -0.30 -0.97 0.10 0.00 0.00 179.97 178.76 1wh4 h ASN 20 N 0.00 0.00 -4.23 0.08 -0.73 -1.64 -3.47 115.58 105.59 1wh4 h ASN 20 Ca 0.05 0.00 -0.51 0.00 1.87 0.00 0.00 56.30 57.71 1wh4 h ASN 20 Cb 0.32 0.00 0.16 0.00 0.27 0.00 0.00 38.32 39.07 1wh4 h ASN 20 CO -0.00 0.30 0.27 -0.76 -0.37 0.00 0.00 177.43 176.87 1wh4 s LEU 21 N -7.79 2.79 0.42 0.34 1.43 -0.88 -5.02 118.68 109.96 1wh4 s LEU 21 Ca -0.02 1.89 -0.16 0.00 -1.03 0.00 0.00 54.13 54.81 1wh4 s LEU 21 Cb 0.14 -4.42 -0.09 0.00 0.03 0.00 0.00 46.19 41.85 1wh4 s LEU 21 CO 0.68 -2.54 0.86 0.20 0.23 0.00 0.00 176.35 175.78 1wh4 s ASN 22 N -3.14 6.71 0.55 2.29 0.01 -1.26 -4.94 114.94 115.17 1wh4 s ASN 22 Ca 0.63 1.41 0.23 0.00 -0.71 0.00 0.00 52.86 54.43 1wh4 s ASN 22 Cb -0.19 -2.43 1.55 0.00 0.41 0.00 0.00 41.25 40.58 1wh4 s ASN 22 CO 0.57 -0.39 2.19 1.62 -1.51 0.00 0.00 177.10 179.59 1wh4 h VAL 23 N 1.46 0.75 -0.03 1.60 3.04 -1.98 0.09 116.25 121.17 1wh4 h VAL 23 Ca -0.48 -0.05 -0.04 0.00 -1.01 0.00 0.00 66.70 65.12 1wh4 h VAL 23 Cb 1.18 1.03 -0.01 0.00 -2.01 0.00 0.00 31.29 31.49 1wh4 h VAL 23 CO 0.63 0.01 -0.16 1.23 -1.01 0.00 0.00 177.57 178.27 1wh4 h GLY 24 N 0.06 0.06 1.19 3.17 0.00 -1.98 0.20 103.07 105.76 1wh4 h GLY 24 Ca -0.00 -0.03 -0.32 0.00 0.00 0.00 0.00 47.33 46.97 1wh4 h GLY 24 CO 0.00 0.03 -1.56 -2.22 0.00 0.00 0.00 176.54 172.79 1wh4 h ILE 25 N 0.05 1.15 -0.33 2.60 1.08 -1.40 -1.60 117.51 119.07 1wh4 h ILE 25 Ca 0.01 -2.72 0.01 0.00 -0.39 0.00 0.00 64.86 61.78 1wh4 h ILE 25 Cb 0.32 2.84 -0.02 0.00 -3.07 0.00 0.00 36.82 36.88 1wh4 h ILE 25 CO 0.02 0.84 0.19 -0.07 -0.69 0.00 0.00 178.15 178.44 1wh4 h LEU 26 N 0.10 0.30 0.51 1.44 3.38 -1.09 -1.03 115.31 118.92 1wh4 h LEU 26 Ca -0.27 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.69 1wh4 h LEU 26 Cb 2.07 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 42.74 1wh4 h LEU 26 CO 0.19 0.22 -0.45 0.03 0.09 0.00 0.00 178.44 178.52 1wh4 h ARG 27 N 0.39 -0.92 -0.35 1.13 2.47 -0.66 0.28 114.38 116.72 1wh4 h ARG 27 Ca 0.13 0.06 0.08 0.00 -1.26 0.00 0.00 59.98 58.99 1wh4 h ARG 27 Cb 0.01 0.21 -0.08 0.00 -1.65 0.00 0.00 29.97 28.45 1wh4 h ARG 27 CO -0.06 -0.61 -0.24 0.87 0.56 0.00 0.00 179.97 180.49 1wh4 h LYS 28 N -0.96 -0.18 -0.21 0.04 1.79 -1.18 0.58 116.57 116.45 1wh4 h LYS 28 Ca -0.06 0.01 0.04 0.00 -2.18 0.00 0.00 60.65 58.47 1wh4 h LYS 28 Cb 0.83 0.04 -0.04 0.00 -1.58 0.00 0.00 32.23 31.48 1wh4 h LYS 28 CO -0.04 -0.12 -0.04 -0.07 -1.08 0.00 0.00 179.45 178.11 1wh4 h LEU 29 N -0.19 -0.16 -0.73 2.94 -0.00 -1.12 -1.55 115.31 114.51 1wh4 h LEU 29 Ca 0.17 0.06 0.00 0.00 -0.00 0.00 0.00 57.88 58.11 1wh4 h LEU 29 Cb 0.46 0.11 0.00 0.00 -0.00 0.00 0.00 40.66 41.23 1wh4 h LEU 29 CO -0.46 -0.05 0.00 -0.24 -0.00 0.00 0.00 178.44 177.69 1wh4 n SER 30 N -5.18 0.38 0.08 -0.43 2.88 0.08 -0.45 113.62 110.98 1wh4 n SER 30 Ca -0.02 0.64 -0.12 0.00 -1.33 0.00 0.00 58.87 58.04 1wh4 n SER 30 Cb 0.12 -0.71 -0.13 0.00 -0.75 0.00 0.00 64.21 62.75 1wh4 n SER 30 CO 0.00 0.00 0.00 -0.78 -1.23 0.00 0.00 175.04 173.03 1wh4 h ASP 31 N 0.00 0.25 0.00 -3.46 3.58 0.10 -3.26 116.42 113.63 1wh4 h ASP 31 Ca 0.00 -0.27 -0.18 0.00 0.42 0.00 0.00 57.03 57.00 1wh4 h ASP 31 Cb 0.12 -0.08 -0.03 0.00 1.72 0.00 0.00 39.33 41.06 1wh4 h ASP 31 CO 0.00 1.21 -2.15 0.49 -2.88 0.00 0.00 179.24 175.91 1wh4 n PHE 32 N -3.45 0.00 0.26 0.28 3.72 -0.28 -4.45 117.46 113.54 1wh4 n PHE 32 Ca -0.06 0.00 0.10 0.00 -0.05 0.00 0.00 57.45 57.45 1wh4 n PHE 32 Cb 0.99 -0.73 -0.15 0.00 -0.94 0.00 0.00 39.48 38.66 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 -2.48 0.00 0.27 4.37 2.08 0.40 -4.14 119.36 119.86 1wh4 n ILE 33 Ca -0.18 -0.35 -0.18 0.00 0.56 0.00 0.00 62.75 62.60 1wh4 n ILE 33 Cb 0.85 0.29 -0.10 0.00 -0.75 0.00 0.00 39.64 39.93 1wh4 n ILE 33 CO 0.00 0.00 0.00 -0.78 0.56 0.00 0.00 176.55 176.33 1wh4 h ASP 34 N 0.00 -1.40 -3.76 4.38 3.58 -1.75 -0.35 116.42 117.12 1wh4 h ASP 34 Ca 0.00 0.12 -0.45 0.00 0.42 0.00 0.00 57.03 57.12 1wh4 h ASP 34 Cb 0.83 0.47 0.17 0.00 1.72 0.00 0.00 39.33 42.53 1wh4 h ASP 34 CO 0.00 -0.65 0.16 -2.16 -2.88 0.00 0.00 179.24 173.71 1wh4 s PRO 35 N -5.87 0.18 -1.30 0.28 0.04 -1.26 -3.68 135.00 123.39 1wh4 s PRO 35 Ca -0.18 0.62 0.00 0.00 0.04 0.00 0.00 61.00 61.48 1wh4 s PRO 35 Cb 0.05 -1.70 0.00 0.00 0.04 0.00 0.00 34.50 32.89 1wh4 s PRO 35 CO 0.61 -2.93 0.00 1.04 0.04 0.00 0.00 177.00 175.76 1wh4 n GLN 36 N -4.33 -1.48 -2.30 4.56 6.02 -1.26 -1.78 117.38 116.81 1wh4 n GLN 36 Ca 0.05 0.73 -0.11 0.00 -0.01 0.00 0.00 57.00 57.65 1wh4 n GLN 36 Cb 0.56 -5.04 -0.01 0.00 1.02 0.00 0.00 30.24 26.77 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 -2.06 -2.15 -0.33 -1.09 1.02 -1.24 -4.87 120.64 109.93 1wh4 n GLU 37 Ca -0.13 0.57 0.12 0.00 -0.02 0.00 0.00 57.16 57.69 1wh4 n GLU 37 Cb 0.46 -5.11 0.29 0.00 -0.02 0.00 0.00 31.44 27.07 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 0.00 1.64 0.91 0.62 0.00 -0.88 -0.83 103.07 104.53 1wh4 h GLY 38 Ca -0.27 -0.30 -0.00 0.00 0.00 0.00 0.00 47.33 46.76 1wh4 h GLY 38 CO 0.32 -0.10 0.04 0.11 0.00 0.00 0.00 176.54 176.91 1wh4 h TRP 39 N 0.66 0.10 -0.89 5.60 5.08 -1.35 -0.24 115.95 124.90 1wh4 h TRP 39 Ca 0.55 -0.00 0.05 0.00 1.08 0.00 0.00 58.89 60.56 1wh4 h TRP 39 Cb 0.87 -0.03 -0.06 0.00 -3.00 0.00 0.00 29.16 26.94 1wh4 h TRP 39 CO -0.05 0.16 0.57 0.87 -1.28 0.00 0.00 178.44 178.71 1wh4 h LYS 40 N 0.00 1.03 -0.18 0.12 1.57 -1.50 -0.43 116.57 117.18 1wh4 h LYS 40 Ca 0.02 -0.06 -0.06 0.00 -1.87 0.00 0.00 60.65 58.68 1wh4 h LYS 40 Cb 0.10 -0.23 -0.00 0.00 0.08 0.00 0.00 32.23 32.17 1wh4 h LYS 40 CO -0.00 0.68 -0.12 0.87 -0.57 0.00 0.00 179.45 180.31 1wh4 h LYS 41 N 1.06 0.40 0.00 3.15 1.57 -0.88 -1.39 116.57 120.48 1wh4 h LYS 41 Ca 0.37 -0.19 0.03 0.00 -1.87 0.00 0.00 60.65 58.99 1wh4 h LYS 41 Cb 0.10 -0.01 -0.03 0.00 0.08 0.00 0.00 32.23 32.37 1wh4 h LYS 41 CO -0.15 0.72 -0.17 1.25 -0.57 0.00 0.00 179.45 180.53 1wh4 h LEU 42 N 0.07 -0.51 -0.23 2.94 7.12 -0.80 -0.51 115.31 123.41 1wh4 h LEU 42 Ca 0.04 0.07 0.06 0.00 0.13 0.00 0.00 57.88 58.18 1wh4 h LEU 42 Cb 0.62 0.21 -0.07 0.00 -0.53 0.00 0.00 40.66 40.89 1wh4 h LEU 42 CO 0.03 -0.24 -0.27 0.00 -0.13 0.00 0.00 178.44 177.84 1wh4 h ALA 43 N 0.64 -0.19 0.00 1.25 0.00 -0.89 -0.82 119.26 119.24 1wh4 h ALA 43 Ca 0.05 0.07 -0.02 0.00 0.00 0.00 0.00 54.91 55.01 1wh4 h ALA 43 Cb 0.35 0.54 -0.00 0.00 0.00 0.00 0.00 17.79 18.69 1wh4 h ALA 43 CO -0.17 -0.70 -0.10 -0.39 0.00 0.00 0.00 179.25 177.89 1wh4 h VAL 44 N -0.28 0.24 -0.01 0.00 -1.51 -1.10 -2.45 116.25 111.15 1wh4 h VAL 44 Ca 0.13 -0.85 -0.15 0.00 -1.23 0.00 0.00 66.70 64.59 1wh4 h VAL 44 Cb 0.49 1.69 -0.02 0.00 -2.13 0.00 0.00 31.29 31.32 1wh4 h VAL 44 CO -0.39 0.10 -0.72 0.00 -1.23 0.00 0.00 177.57 175.33 1wh4 h ALA 45 N 1.90 0.80 -1.87 5.19 0.00 -0.12 -3.42 119.26 121.73 1wh4 h ALA 45 Ca -0.00 -0.65 -0.57 0.00 0.00 0.00 0.00 54.91 53.69 1wh4 h ALA 45 Cb 0.68 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.33 1wh4 h ALA 45 CO 0.01 0.88 1.20 0.42 0.00 0.00 0.00 179.25 181.76 1wh4 s ILE 46 N -3.41 3.62 0.30 0.00 1.01 -0.41 -5.00 121.20 117.32 1wh4 s ILE 46 Ca -0.01 0.64 0.08 0.00 0.00 0.00 0.00 60.65 61.36 1wh4 s ILE 46 Cb 0.12 -3.81 -0.04 0.00 0.01 0.00 0.00 42.46 38.75 1wh4 s ILE 46 CO 0.78 -0.49 0.17 -0.54 0.00 0.00 0.00 174.94 174.86 1wh4 s LYS 47 N 5.32 2.59 1.04 2.79 3.01 -1.26 -3.63 119.74 129.61 1wh4 s LYS 47 Ca 0.74 -1.33 -0.11 0.00 -1.01 0.00 0.00 55.97 54.25 1wh4 s LYS 47 Cb -0.20 -2.35 0.21 0.00 -1.01 0.00 0.00 37.83 34.48 1wh4 s LYS 47 CO 0.33 0.22 1.08 0.15 0.51 0.00 0.00 175.35 177.65 1wh4 s LYS 48 N -3.85 0.05 0.00 1.68 1.02 0.79 -4.78 119.74 114.65 1wh4 s LYS 48 Ca 0.36 1.16 0.09 0.00 0.02 0.00 0.00 55.97 57.60 1wh4 s LYS 48 Cb -0.05 -1.64 0.53 0.00 -0.52 0.00 0.00 37.83 36.15 1wh4 s LYS 48 CO 0.24 -3.17 0.96 -0.35 -0.92 0.00 0.00 175.35 172.10 1wh4 n PRO 49 N -4.57 0.34 -0.03 -1.68 -0.05 -1.26 -0.80 135.00 126.95 1wh4 n PRO 49 Ca 0.07 0.00 0.05 0.00 -0.05 0.00 0.00 63.50 63.57 1wh4 n PRO 49 Cb 0.53 -1.41 -0.15 0.00 -0.05 0.00 0.00 33.50 32.42 1wh4 n PRO 49 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 175.50 175.90 1wh4 n SER 50 N -0.91 0.37 0.00 3.54 2.88 -1.26 -5.02 113.62 113.22 1wh4 n SER 50 Ca 0.07 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.61 1wh4 n SER 50 Cb 0.03 1.67 0.00 0.00 -0.75 0.00 0.00 64.21 65.16 1wh4 n SER 50 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wh4 n GLY 51 N 1.48 0.93 3.84 0.46 0.00 0.02 -5.13 105.19 106.77 1wh4 n GLY 51 Ca -0.11 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.61 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 -1.23 4.67 -0.52 1.61 1.11 -1.26 -4.60 116.67 116.45 1wh4 s ASP 52 Ca 0.00 1.17 -0.27 0.00 0.18 0.00 0.00 52.55 53.63 1wh4 s ASP 52 Cb 0.00 -1.88 -0.03 0.00 1.07 0.00 0.00 42.92 42.08 1wh4 s ASP 52 CO 0.00 -1.84 1.99 -1.81 1.18 0.00 0.00 175.17 174.69 1wh4 s ASP 53 N -4.12 5.19 0.16 0.27 1.01 -1.26 -0.15 116.67 117.77 1wh4 s ASP 53 Ca 0.60 0.72 -0.18 0.00 0.71 0.00 0.00 52.55 54.41 1wh4 s ASP 53 Cb -0.13 -2.52 0.06 0.00 1.01 0.00 0.00 42.92 41.34 1wh4 s ASP 53 CO 0.53 -2.37 1.68 0.03 0.21 0.00 0.00 175.17 175.25 1wh4 h ARG 54 N 15.66 0.01 -6.40 8.23 3.08 -1.86 -3.43 114.38 129.66 1wh4 h ARG 54 Ca -0.27 -0.00 -0.66 0.00 0.07 0.00 0.00 59.98 59.11 1wh4 h ARG 54 Cb 1.19 -0.00 -0.29 0.00 0.08 0.00 0.00 29.97 30.94 1wh4 h ARG 54 CO 1.17 0.01 -0.88 0.71 -1.07 0.00 0.00 179.97 179.91 1wh4 s TYR 55 N -6.21 2.15 0.48 3.04 2.02 -1.26 -5.06 117.35 112.51 1wh4 s TYR 55 Ca -0.14 -0.41 0.03 0.00 -0.37 0.00 0.00 57.07 56.19 1wh4 s TYR 55 Cb 0.13 -1.37 -0.03 0.00 -0.40 0.00 0.00 41.96 40.29 1wh4 s TYR 55 CO 0.70 -0.02 0.01 -0.80 -1.57 0.00 0.00 175.55 173.87 1wh4 s ASN 56 N -0.63 4.04 0.60 2.29 -0.87 -1.26 -4.84 114.94 114.27 1wh4 s ASN 56 Ca 0.09 -1.57 0.28 0.00 -1.57 0.00 0.00 52.86 50.10 1wh4 s ASN 56 Cb -0.09 0.24 1.36 0.00 -0.02 0.00 0.00 41.25 42.74 1wh4 s ASN 56 CO -0.01 -0.73 1.76 1.56 -2.57 0.00 0.00 177.10 177.11 1wh4 h GLN 57 N 1.48 0.00 0.20 -0.60 1.08 -2.00 0.78 115.11 116.05 1wh4 h GLN 57 Ca -0.44 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 56.75 1wh4 h GLN 57 Cb 1.29 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.72 1wh4 h GLN 57 CO 0.76 0.00 -0.10 0.35 -0.95 0.00 0.00 178.83 178.90 1wh4 h PHE 58 N 0.00 -0.25 -0.02 2.96 3.57 -1.99 -1.48 116.94 119.73 1wh4 h PHE 58 Ca 0.25 -0.01 -0.21 0.00 3.53 0.00 0.00 57.97 61.54 1wh4 h PHE 58 Cb 1.52 0.08 0.00 0.00 2.79 0.00 0.00 35.95 40.34 1wh4 h PHE 58 CO 0.00 -0.10 -0.88 0.45 -2.23 0.00 0.00 178.31 175.55 1wh4 h HIS 59 N -0.34 0.59 -0.35 0.41 3.86 -1.26 -2.43 115.15 115.63 1wh4 h HIS 59 Ca -0.03 -0.31 0.02 0.00 -1.16 0.00 0.00 60.37 58.90 1wh4 h HIS 59 Cb 0.26 -0.07 -0.03 0.00 1.06 0.00 0.00 27.41 28.63 1wh4 h HIS 59 CO -0.04 1.11 0.18 0.82 0.86 0.00 0.00 177.93 180.85 1wh4 h ILE 60 N 0.25 0.99 -0.34 2.45 1.08 -1.49 -1.55 117.51 118.90 1wh4 h ILE 60 Ca -0.06 -0.12 -0.03 0.00 -0.39 0.00 0.00 64.86 64.25 1wh4 h ILE 60 Cb 1.50 0.59 -0.02 0.00 -3.07 0.00 0.00 36.82 35.83 1wh4 h ILE 60 CO 0.15 0.07 0.09 0.03 -0.69 0.00 0.00 178.15 177.80 1wh4 h ARG 61 N 0.36 0.50 -0.21 2.37 2.47 -1.11 0.24 114.38 119.00 1wh4 h ARG 61 Ca 0.14 -0.07 0.04 0.00 -1.26 0.00 0.00 59.98 58.83 1wh4 h ARG 61 Cb 0.05 -0.09 -0.04 0.00 -1.65 0.00 0.00 29.97 28.24 1wh4 h ARG 61 CO -0.10 0.46 -0.03 -0.09 0.56 0.00 0.00 179.97 180.77 1wh4 h ARG 62 N 0.49 0.02 -0.14 0.04 9.65 -0.87 -1.26 114.38 122.31 1wh4 h ARG 62 Ca 0.12 -0.00 -0.01 0.00 -1.10 0.00 0.00 59.98 58.99 1wh4 h ARG 62 Cb 0.18 -0.01 -0.01 0.00 -1.39 0.00 0.00 29.97 28.75 1wh4 h ARG 62 CO -0.01 0.02 0.05 0.74 2.80 0.00 0.00 179.97 183.58 1wh4 h PHE 63 N 0.03 0.22 -0.71 2.20 0.04 -0.61 -3.11 116.94 114.99 1wh4 h PHE 63 Ca 0.10 -0.02 0.13 0.00 2.80 0.00 0.00 57.97 60.98 1wh4 h PHE 63 Cb 0.14 -0.06 -0.09 0.00 2.20 0.00 0.00 35.95 38.14 1wh4 h PHE 63 CO -0.21 0.30 0.26 0.93 -0.60 0.00 0.00 178.31 178.99 1wh4 h GLU 64 N 0.07 0.39 0.00 1.51 5.08 -0.73 0.14 114.58 121.04 1wh4 h GLU 64 Ca 0.05 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.38 1wh4 h GLU 64 Cb 0.18 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.34 1wh4 h GLU 64 CO -0.00 0.26 0.07 0.00 -1.00 0.00 0.00 179.01 178.34 1wh4 h ALA 65 N 1.52 1.07 0.04 3.43 0.00 -1.16 -0.38 119.26 123.78 1wh4 h ALA 65 Ca 0.38 0.00 -0.08 0.00 0.00 0.00 0.00 54.91 55.21 1wh4 h ALA 65 Cb 0.56 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.36 1wh4 h ALA 65 CO -0.39 -0.07 -0.38 -0.07 0.00 0.00 0.00 179.25 178.33 1wh4 h LEU 66 N 0.00 0.14 -1.95 0.00 3.38 -1.04 -3.35 115.31 112.49 1wh4 h LEU 66 Ca 0.00 -0.94 -0.02 0.00 0.09 0.00 0.00 57.88 57.01 1wh4 h LEU 66 Cb 0.14 -0.04 -0.00 0.00 0.09 0.00 0.00 40.66 40.85 1wh4 h LEU 66 CO 0.00 1.17 -0.11 0.17 0.09 0.00 0.00 178.44 179.76 1wh4 h LEU 67 N -0.81 0.00 -2.20 1.67 8.10 -0.74 0.22 115.31 121.55 1wh4 h LEU 67 Ca -0.08 0.00 -0.00 0.00 0.11 0.00 0.00 57.88 57.91 1wh4 h LEU 67 Cb 1.23 0.00 -0.00 0.00 -0.44 0.00 0.00 40.66 41.45 1wh4 h LEU 67 CO 0.02 0.11 -0.01 1.56 -4.11 0.00 0.00 178.44 176.01 1wh4 h GLN 68 N 0.00 0.00 -0.23 0.17 1.08 -1.30 -0.68 115.11 114.15 1wh4 h GLN 68 Ca -0.00 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 1wh4 h GLN 68 Cb 0.26 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.69 1wh4 h GLN 68 CO 0.01 0.01 0.00 -2.37 -0.95 0.00 0.00 178.83 175.54 1wh4 n THR 69 N -3.15 0.88 0.00 -0.54 5.66 -0.11 -5.01 114.28 112.01 1wh4 n THR 69 Ca -0.01 -0.94 0.00 0.00 -3.05 0.00 0.00 64.05 60.05 1wh4 n THR 69 Cb 0.19 0.58 0.00 0.00 -1.55 0.00 0.00 70.33 69.55 1wh4 n THR 69 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1wh4 n GLY 70 N 0.29 2.05 3.67 1.09 0.00 -0.26 -5.04 105.19 106.99 1wh4 n GLY 70 Ca 0.08 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.68 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 -0.79 4.22 -0.06 1.61 1.02 -0.18 -4.77 119.74 120.78 1wh4 s LYS 71 Ca 0.00 2.08 -0.35 0.00 0.02 0.00 0.00 55.97 57.72 1wh4 s LYS 71 Cb 0.00 -3.80 -0.13 0.00 -0.52 0.00 0.00 37.83 33.38 1wh4 s LYS 71 CO 0.00 -0.74 1.76 0.43 -0.92 0.00 0.00 175.35 175.88 1wh4 n SER 72 N 6.42 3.07 -0.12 2.83 7.64 -1.26 -2.36 113.62 129.84 1wh4 n SER 72 Ca 0.16 1.02 -0.10 0.00 1.01 0.00 0.00 58.87 60.95 1wh4 n SER 72 Cb 0.43 -1.33 0.03 0.00 -1.01 0.00 0.00 64.21 62.33 1wh4 n SER 72 CO 0.00 0.00 0.00 1.55 -3.01 0.00 0.00 175.04 173.58 1wh4 h PRO 73 N 7.88 0.89 0.11 1.43 0.13 -1.90 -2.97 132.00 137.57 1wh4 h PRO 73 Ca -0.47 -0.40 -0.01 0.00 -0.87 0.00 0.00 66.00 64.25 1wh4 h PRO 73 Cb 1.28 -0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.39 1wh4 h PRO 73 CO 0.93 1.05 -0.05 1.15 -0.23 0.00 0.00 178.00 180.84 1wh4 h THR 74 N 0.76 0.96 -0.38 1.56 2.02 -1.91 -0.17 112.91 115.74 1wh4 h THR 74 Ca 0.09 -0.27 0.04 0.00 0.77 0.00 0.00 66.41 67.03 1wh4 h THR 74 Cb 0.83 1.14 -0.04 0.00 -1.74 0.00 0.00 68.15 68.35 1wh4 h THR 74 CO 0.07 0.07 0.17 0.00 0.37 0.00 0.00 175.52 176.19 1wh4 h GLU 76 N 0.34 -0.20 -0.47 0.00 4.39 -1.42 -2.13 114.58 115.10 1wh4 h GLU 76 Ca 0.17 0.01 0.01 0.00 0.34 0.00 0.00 59.36 59.89 1wh4 h GLU 76 Cb 0.11 0.04 -0.03 0.00 -0.10 0.00 0.00 28.75 28.78 1wh4 h GLU 76 CO -0.14 0.01 0.29 1.25 -1.16 0.00 0.00 179.01 179.26 1wh4 h LEU 77 N -0.37 0.49 -0.54 1.33 5.85 -0.81 0.90 115.31 122.16 1wh4 h LEU 77 Ca -0.02 -0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.68 1wh4 h LEU 77 Cb 0.29 -0.11 -0.03 0.00 0.37 0.00 0.00 40.66 41.19 1wh4 h LEU 77 CO 0.03 0.35 0.30 -0.07 -0.34 0.00 0.00 178.44 178.71 1wh4 h LEU 78 N 0.59 0.68 0.18 2.25 3.38 -1.18 -0.77 115.31 120.45 1wh4 h LEU 78 Ca 0.18 -0.09 -0.01 0.00 0.09 0.00 0.00 57.88 58.05 1wh4 h LEU 78 Cb -0.03 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 40.55 1wh4 h LEU 78 CO -0.06 0.58 -0.09 0.15 0.09 0.00 0.00 178.44 179.11 1wh4 h PHE 79 N 0.73 -0.23 -0.40 1.13 3.04 -0.87 -1.52 116.94 118.82 1wh4 h PHE 79 Ca 0.19 -0.01 0.05 0.00 3.98 0.00 0.00 57.97 62.19 1wh4 h PHE 79 Cb 0.05 0.08 -0.05 0.00 2.56 0.00 0.00 35.95 38.59 1wh4 h PHE 79 CO -0.01 0.01 0.12 -0.44 -2.02 0.00 0.00 178.31 175.96 1wh4 h ASP 80 N -0.44 0.11 -0.29 0.41 3.32 -0.76 -1.03 116.42 117.74 1wh4 h ASP 80 Ca -0.03 0.05 -0.03 0.00 0.02 0.00 0.00 57.03 57.05 1wh4 h ASP 80 Cb 0.34 0.05 -0.02 0.00 0.22 0.00 0.00 39.33 39.92 1wh4 h ASP 80 CO 0.04 0.10 0.10 -0.25 -1.72 0.00 0.00 179.24 177.51 1wh4 h TRP 81 N 0.27 0.52 0.00 4.55 7.01 -1.12 -1.27 115.95 125.91 1wh4 h TRP 81 Ca 0.19 -0.03 0.00 0.00 2.11 0.00 0.00 58.89 61.16 1wh4 h TRP 81 Cb 0.19 -0.16 0.00 0.00 -2.10 0.00 0.00 29.16 27.09 1wh4 h TRP 81 CO -0.16 0.45 0.00 0.78 -2.79 0.00 0.00 178.44 176.71 1wh4 h GLY 82 N 0.73 0.00 0.54 2.65 0.00 -0.10 -0.70 103.07 106.18 1wh4 h GLY 82 Ca 0.12 0.00 -0.07 0.00 0.00 0.00 0.00 47.33 47.38 1wh4 h GLY 82 CO -0.01 0.00 -0.28 -0.91 0.00 0.00 0.00 176.54 175.35 1wh4 h THR 83 N 0.00 1.50 0.00 4.70 1.35 -1.09 -3.36 112.91 116.01 1wh4 h THR 83 Ca 0.00 -1.86 0.00 0.00 -0.55 0.00 0.00 66.41 64.00 1wh4 h THR 83 Cb 0.05 2.61 0.00 0.00 -1.73 0.00 0.00 68.15 69.08 1wh4 h THR 83 CO 0.00 0.52 0.00 0.41 -0.25 0.00 0.00 175.52 176.20 1wh4 n THR 84 N -4.48 1.63 0.00 6.82 -1.04 -0.28 -4.83 114.28 112.09 1wh4 n THR 84 Ca -0.09 0.45 0.00 0.00 -2.04 0.00 0.00 64.05 62.36 1wh4 n THR 84 Cb 0.50 -1.38 0.00 0.00 -1.82 0.00 0.00 70.33 67.63 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 -1.59 0.00 -4.73 8.00 3.02 -1.14 -5.09 115.26 113.73 1wh4 n ASN 85 Ca 0.01 0.00 -0.29 0.00 -0.03 0.00 0.00 54.58 54.27 1wh4 n ASN 85 Cb 0.05 0.00 0.15 0.00 -0.61 0.00 0.00 39.78 39.38 1wh4 n ASN 85 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1wh4 s THR 87 N -3.10 0.80 0.30 0.00 -4.23 -1.26 -3.85 115.64 104.30 1wh4 s THR 87 Ca 0.64 -2.00 0.02 0.00 -1.18 0.00 0.00 61.69 59.17 1wh4 s THR 87 Cb -0.17 -2.51 0.29 0.00 1.34 0.00 0.00 72.50 71.44 1wh4 s THR 87 CO 0.56 0.00 1.88 0.58 -0.54 0.00 0.00 174.62 177.10 1wh4 h VAL 88 N 1.94 1.00 -0.68 2.29 2.07 -0.22 -1.23 116.25 121.41 1wh4 h VAL 88 Ca -0.37 -0.34 -0.04 0.00 0.82 0.00 0.00 66.70 66.77 1wh4 h VAL 88 Cb 1.26 -0.07 -0.03 0.00 -1.52 0.00 0.00 31.29 30.93 1wh4 h VAL 88 CO 0.62 0.18 0.28 1.23 0.02 0.00 0.00 177.57 179.89 1wh4 h GLY 89 N 0.99 1.09 0.81 2.17 0.00 -1.13 -1.48 103.07 105.52 1wh4 h GLY 89 Ca 0.43 -0.59 0.03 0.00 0.00 0.00 0.00 47.33 47.19 1wh4 h GLY 89 CO -0.19 0.56 0.10 -0.55 0.00 0.00 0.00 176.54 176.46 1wh4 h ASP 90 N 0.97 0.11 0.07 0.19 3.32 -1.48 -1.05 116.42 118.56 1wh4 h ASP 90 Ca 0.23 0.02 0.02 0.00 0.02 0.00 0.00 57.03 57.33 1wh4 h ASP 90 Cb 0.20 0.01 -0.04 0.00 0.22 0.00 0.00 39.33 39.72 1wh4 h ASP 90 CO -0.02 0.10 -0.32 0.25 -1.72 0.00 0.00 179.24 177.53 1wh4 h LEU 91 N 0.22 -0.93 -0.45 1.55 5.85 -0.92 -1.92 115.31 118.72 1wh4 h LEU 91 Ca 0.11 0.11 0.09 0.00 0.84 0.00 0.00 57.88 59.04 1wh4 h LEU 91 Cb 0.07 0.36 -0.09 0.00 0.37 0.00 0.00 40.66 41.37 1wh4 h LEU 91 CO -0.11 -0.40 -0.16 0.58 -0.34 0.00 0.00 178.44 178.02 1wh4 h VAL 92 N -0.51 0.47 -0.05 1.05 2.07 -1.08 0.52 116.25 118.72 1wh4 h VAL 92 Ca 0.04 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.60 1wh4 h VAL 92 Cb 0.56 0.47 -0.05 0.00 -1.52 0.00 0.00 31.29 30.75 1wh4 h VAL 92 CO -0.22 0.00 -0.30 -0.78 0.02 0.00 0.00 177.57 176.30 1wh4 h ASP 93 N -0.06 -0.90 -0.68 0.57 1.82 -0.48 -0.13 116.42 116.57 1wh4 h ASP 93 Ca 0.22 0.12 -0.06 0.00 -0.39 0.00 0.00 57.03 56.92 1wh4 h ASP 93 Cb 0.39 0.37 -0.03 0.00 0.68 0.00 0.00 39.33 40.74 1wh4 h ASP 93 CO -0.49 -0.35 0.18 -0.07 -1.61 0.00 0.00 179.24 176.90 1wh4 h LEU 94 N -0.42 1.02 -0.54 2.28 3.38 -1.24 -2.52 115.31 117.27 1wh4 h LEU 94 Ca 0.07 -0.22 0.02 0.00 0.09 0.00 0.00 57.88 57.84 1wh4 h LEU 94 Cb 0.53 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 40.97 1wh4 h LEU 94 CO -0.28 0.98 0.33 -0.07 0.09 0.00 0.00 178.44 179.48 1wh4 h LEU 95 N 1.01 0.54 -1.22 1.67 3.38 0.06 -1.02 115.31 119.73 1wh4 h LEU 95 Ca 0.22 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 58.17 1wh4 h LEU 95 Cb 0.34 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 40.95 1wh4 h LEU 95 CO -0.00 0.38 0.28 0.58 0.09 0.00 0.00 178.44 179.76 1wh4 h VAL 96 N 0.65 1.19 -0.15 1.22 2.07 -0.93 -0.19 116.25 120.12 1wh4 h VAL 96 Ca 0.22 -0.55 -0.04 0.00 0.82 0.00 0.00 66.70 67.15 1wh4 h VAL 96 Cb 0.02 0.45 -0.01 0.00 -1.52 0.00 0.00 31.29 30.22 1wh4 h VAL 96 CO -0.09 0.23 -0.11 0.06 0.02 0.00 0.00 177.57 177.67 1wh4 h GLN 97 N 0.82 0.23 -0.46 1.57 3.07 -0.77 -1.50 115.11 118.07 1wh4 h GLN 97 Ca 0.20 -0.05 0.00 0.00 0.09 0.00 0.00 58.65 58.90 1wh4 h GLN 97 Cb 0.09 -0.03 0.00 0.00 0.08 0.00 0.00 27.48 27.62 1wh4 h GLN 97 CO -0.03 0.35 0.00 0.44 0.09 0.00 0.00 178.83 179.69 1wh4 n ILE 98 N -4.29 0.61 -0.97 1.86 -5.35 -0.82 -4.95 119.36 105.45 1wh4 n ILE 98 Ca -0.01 -0.74 0.00 0.00 -0.27 0.00 0.00 62.75 61.73 1wh4 n ILE 98 Cb 0.25 0.69 0.00 0.00 -1.74 0.00 0.00 39.64 38.84 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 1.31 0.00 -2.11 6.28 2.13 -0.57 -4.96 120.64 122.72 1wh4 n GLU 99 Ca 0.20 0.22 -0.41 0.00 0.66 0.00 0.00 57.16 57.82 1wh4 n GLU 99 Cb 0.55 -3.33 -0.00 0.00 0.27 0.00 0.00 31.44 28.92 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 0.00 7.39 0.03 4.31 7.99 -0.13 -4.79 117.00 131.80 1wh4 n LEU 100 Ca 0.00 -4.73 -0.06 0.00 -0.01 0.00 0.00 56.01 51.21 1wh4 n LEU 100 Cb 0.00 -1.44 0.13 0.00 -0.11 0.00 0.00 43.42 42.00 1wh4 n LEU 100 CO 0.00 1.71 0.57 -0.26 -1.51 0.00 0.00 177.39 177.91 1wh4 h PHE 101 N 5.21 0.53 0.54 -1.77 0.04 -1.91 -2.89 116.94 116.68 1wh4 h PHE 101 Ca 0.56 -0.16 -0.02 0.00 2.80 0.00 0.00 57.97 61.15 1wh4 h PHE 101 Cb 0.47 -0.11 -0.01 0.00 2.20 0.00 0.00 35.95 38.49 1wh4 h PHE 101 CO 1.45 0.82 -0.44 0.00 -0.60 0.00 0.00 178.31 179.53 1wh4 h ALA 102 N 1.16 -1.15 -0.61 2.45 0.00 -1.97 -0.07 119.26 119.06 1wh4 h ALA 102 Ca 0.02 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.75 1wh4 h ALA 102 Cb 0.94 0.63 -0.03 0.00 0.00 0.00 0.00 17.79 19.33 1wh4 h ALA 102 CO 0.08 -1.16 0.39 -1.00 0.00 0.00 0.00 179.25 177.56 1wh4 h PRO 103 N -0.95 0.81 -0.64 0.00 0.13 -1.93 -0.08 132.00 129.33 1wh4 h PRO 103 Ca -0.07 -0.06 0.07 0.00 -0.87 0.00 0.00 66.00 65.07 1wh4 h PRO 103 Cb 0.80 -0.18 -0.06 0.00 0.13 0.00 0.00 31.00 31.69 1wh4 h PRO 103 CO 0.00 0.55 0.33 0.00 -0.23 0.00 0.00 178.00 178.65 1wh4 h ALA 104 N 1.60 0.86 -0.45 -0.56 0.00 -1.34 -1.56 119.26 117.81 1wh4 h ALA 104 Ca 0.22 0.04 -0.14 0.00 0.00 0.00 0.00 54.91 55.03 1wh4 h ALA 104 Cb -0.07 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 1wh4 h ALA 104 CO -0.05 -0.03 -0.26 1.15 0.00 0.00 0.00 179.25 180.06 1wh4 h THR 105 N 0.59 1.27 -0.73 0.00 2.02 0.61 0.37 112.91 117.04 1wh4 h THR 105 Ca 0.30 -1.43 -0.03 0.00 0.77 0.00 0.00 66.41 66.02 1wh4 h THR 105 Cb 0.25 1.21 -0.03 0.00 -1.74 0.00 0.00 68.15 67.83 1wh4 h THR 105 CO -0.22 0.49 0.33 0.25 0.37 0.00 0.00 175.52 176.74 1wh4 h LEU 106 N 0.82 0.95 0.14 2.58 5.85 -0.67 -2.00 115.31 122.98 1wh4 h LEU 106 Ca 0.10 -0.11 -0.01 0.00 0.84 0.00 0.00 57.88 58.69 1wh4 h LEU 106 Cb 0.85 -0.24 0.00 0.00 0.37 0.00 0.00 40.66 41.64 1wh4 h LEU 106 CO 0.08 0.82 -0.07 -0.07 -0.34 0.00 0.00 178.44 178.86 1wh4 h LEU 107 N 1.04 -0.15 -6.19 2.25 3.38 -1.15 -3.45 115.31 111.03 1wh4 h LEU 107 Ca 0.25 -0.39 -0.22 0.00 0.09 0.00 0.00 57.88 57.61 1wh4 h LEU 107 Cb 0.13 0.04 -0.25 0.00 0.09 0.00 0.00 40.66 40.67 1wh4 h LEU 107 CO -0.03 0.37 -0.58 -0.22 0.09 0.00 0.00 178.44 178.07 1wh4 s LEU 108 N -9.10 -0.74 0.60 1.67 0.20 0.11 -3.78 118.68 107.63 1wh4 s LEU 108 Ca -0.14 -1.20 0.38 0.00 0.69 0.00 0.00 54.13 53.85 1wh4 s LEU 108 Cb 0.01 1.22 1.86 0.00 -0.43 0.00 0.00 46.19 48.84 1wh4 s LEU 108 CO 0.55 -0.22 2.17 1.55 -0.29 0.00 0.00 176.35 180.11 1wh4 h PRO 109 N 7.03 0.00 0.00 0.98 0.13 -1.54 -2.39 132.00 136.21 1wh4 h PRO 109 Ca 0.05 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.18 1wh4 h PRO 109 Cb 1.11 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.24 1wh4 h PRO 109 CO 0.15 0.02 -0.87 -0.25 -0.23 0.00 0.00 178.00 176.82 1wh4 n ASP 110 N -3.18 0.64 0.05 1.44 8.00 -1.26 -4.39 116.55 117.84 1wh4 n ASP 110 Ca -0.01 -0.27 -0.05 0.00 0.71 0.00 0.00 54.79 55.16 1wh4 n ASP 110 Cb 0.19 0.64 -0.03 0.00 -0.02 0.00 0.00 41.12 41.90 1wh4 n ASP 110 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1wh4 h ALA 111 N 2.69 -0.23 -1.74 2.24 0.00 -1.78 -3.44 119.26 116.99 1wh4 h ALA 111 Ca 0.00 -0.09 -0.66 0.00 0.00 0.00 0.00 54.91 54.15 1wh4 h ALA 111 Cb 0.66 0.09 0.06 0.00 0.00 0.00 0.00 17.79 18.60 1wh4 h ALA 111 CO 0.00 -0.23 0.40 1.55 0.00 0.00 0.00 179.25 180.98 1wh4 n VAL 112 N -4.93 0.35 -0.39 0.00 3.14 -1.24 -4.82 118.33 110.44 1wh4 n VAL 112 Ca -0.04 -0.09 -0.01 0.00 -2.96 0.00 0.00 64.34 61.25 1wh4 n VAL 112 Cb 0.13 -0.87 -0.01 0.00 -1.06 0.00 0.00 33.84 32.04 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 2.26 0.77 -2.66 1.45 -0.04 -1.26 -4.05 135.00 131.48 1wh4 n PRO 113 Ca 0.17 -0.04 -0.16 0.00 -0.04 0.00 0.00 63.50 63.43 1wh4 n PRO 113 Cb 0.22 -1.18 0.01 0.00 -0.04 0.00 0.00 33.50 32.51 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 1.70 1.92 -1.27 0.54 7.27 -1.26 -5.12 117.38 121.15 1wh4 n GLN 114 Ca 0.02 -3.72 -0.35 0.00 0.07 0.00 0.00 57.00 53.02 1wh4 n GLN 114 Cb 0.38 -1.63 0.10 0.00 2.41 0.00 0.00 30.24 31.50 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 -0.17 2.55 -3.86 1.69 5.66 -1.26 -5.00 114.28 113.89 1wh4 n THR 115 Ca 0.20 -0.32 -0.12 0.00 -3.05 0.00 0.00 64.05 60.77 1wh4 n THR 115 Cb 0.74 -1.12 -0.12 0.00 -1.55 0.00 0.00 70.33 68.28 1wh4 n THR 115 CO 0.00 0.00 0.00 0.54 -3.05 0.00 0.00 175.07 172.56 1wh4 s VAL 116 N -1.91 0.04 0.03 1.08 0.11 -1.26 -5.09 120.40 113.40 1wh4 s VAL 116 Ca 0.73 -0.33 -0.28 0.00 -2.93 0.00 0.00 61.98 59.17 1wh4 s VAL 116 Cb -0.33 -0.27 -0.17 0.00 -1.53 0.00 0.00 36.38 34.09 1wh4 s VAL 116 CO 0.51 -0.18 1.32 0.11 -3.33 0.00 0.00 175.10 173.53 1wh4 h LYS 117 N 5.27 -0.69 -6.08 1.54 6.56 -2.03 -3.49 116.57 117.66 1wh4 h LYS 117 Ca -0.28 0.05 -0.25 0.00 -1.06 0.00 0.00 60.65 59.11 1wh4 h LYS 117 Cb 1.20 0.16 0.00 0.00 -0.57 0.00 0.00 32.23 33.02 1wh4 h LYS 117 CO 0.42 -0.38 -0.63 0.43 -2.06 0.00 0.00 179.45 177.23 1wh4 n SER 118 N -5.31 -6.31 -4.60 0.86 7.64 -1.26 -4.92 113.62 99.71 1wh4 n SER 118 Ca -0.11 -0.43 -0.34 0.00 1.01 0.00 0.00 58.87 59.00 1wh4 n SER 118 Cb 0.32 -3.40 0.11 0.00 -1.01 0.00 0.00 64.21 60.24 1wh4 n SER 118 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1wh4 n LEU 119 N -1.90 3.00 -4.78 -3.43 -0.00 -1.26 -4.94 117.00 103.69 1wh4 n LEU 119 Ca -0.14 0.56 -0.33 0.00 -0.00 0.00 0.00 56.01 56.10 1wh4 n LEU 119 Cb 0.60 -1.40 0.03 0.00 -0.00 0.00 0.00 43.42 42.65 1wh4 n LEU 119 CO 0.58 -2.27 0.74 -2.16 -0.00 0.00 0.00 177.39 174.28 1wh4 s PRO 120 N -3.72 3.06 0.84 1.47 0.04 -1.26 -5.04 135.00 130.39 1wh4 s PRO 120 Ca 0.70 1.37 -0.11 0.00 0.04 0.00 0.00 61.00 63.00 1wh4 s PRO 120 Cb -0.30 -1.99 0.09 0.00 0.04 0.00 0.00 34.50 32.35 1wh4 s PRO 120 CO 0.54 -1.04 1.09 -1.25 0.04 0.00 0.00 177.00 176.39 1wh4 s PRO 121 N -3.94 1.74 0.38 0.56 0.04 -1.26 -5.08 135.00 127.43 1wh4 s PRO 121 Ca 0.67 1.08 0.04 0.00 0.04 0.00 0.00 61.00 62.82 1wh4 s PRO 121 Cb -0.20 -1.84 -0.01 0.00 0.04 0.00 0.00 34.50 32.49 1wh4 s PRO 121 CO 0.37 -1.98 0.14 0.45 0.04 0.00 0.00 177.00 176.02 1wh4 n SER 122 N -3.74 1.18 0.00 6.66 2.88 -1.26 -5.09 113.62 114.25 1wh4 n SER 122 Ca 0.08 -3.01 0.00 0.00 -1.33 0.00 0.00 58.87 54.61 1wh4 n SER 122 Cb 0.54 0.97 0.00 0.00 -0.75 0.00 0.00 64.21 64.96 1wh4 n SER 122 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1wh4 n GLY 123 N -0.57 -1.62 3.57 0.46 0.00 -1.26 -4.76 105.19 101.01 1wh4 n GLY 123 Ca -0.05 -1.40 -0.36 0.00 0.00 0.00 0.00 46.02 44.20 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 -4.02 3.30 0.80 1.61 0.04 -1.26 -4.72 135.00 130.75 1wh4 s PRO 124 Ca 0.00 -1.20 0.00 0.00 0.04 0.00 0.00 61.00 59.84 1wh4 s PRO 124 Cb 0.00 -5.33 0.00 0.00 0.04 0.00 0.00 34.50 29.21 1wh4 s PRO 124 CO 0.00 -2.76 0.00 0.45 0.04 0.00 0.00 177.00 174.73 1wh4 n SER 125 N 10.73 -7.53 -0.37 6.66 2.88 -1.26 -5.09 113.62 119.63 1wh4 n SER 125 Ca 0.41 1.06 0.00 0.00 -1.33 0.00 0.00 58.87 59.01 1wh4 n SER 125 Cb 0.48 -2.98 0.00 0.00 -0.75 0.00 0.00 64.21 60.96 1wh4 n SER 125 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 1wh4 n SER 126 N -3.75 0.00 0.00 -3.46 3.41 -1.26 -5.00 113.62 103.56 1wh4 n SER 126 Ca 0.01 -0.37 0.00 0.00 -0.26 0.00 0.00 58.87 58.25 1wh4 n SER 126 Cb 0.45 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.40 1wh4 n SER 126 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49