#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bx4 s ASP 6 N -3.59 5.62 0.25 0.00 1.01 -1.26 -4.98 116.67 113.71 3bx4 s ASP 6 Ca 0.57 0.03 -0.30 0.00 0.71 0.00 0.00 52.55 53.56 3bx4 s ASP 6 Cb -0.11 -1.14 -0.14 0.00 1.01 0.00 0.00 42.92 42.55 3bx4 s ASP 6 CO 0.42 -0.84 1.25 0.33 0.21 0.00 0.00 175.17 176.54 3bx4 n PHE 7 N -2.10 1.80 0.00 4.23 7.35 -1.26 -1.62 117.46 125.86 3bx4 n PHE 7 Ca 0.04 0.56 0.00 0.00 -0.76 0.00 0.00 57.45 57.30 3bx4 n PHE 7 Cb 0.59 -2.37 0.00 0.00 0.35 0.00 0.00 39.48 38.05 3bx4 n PHE 7 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 3bx4 n GLY 8 N 1.72 2.80 3.94 7.13 0.00 -1.26 -5.04 105.19 114.49 3bx4 n GLY 8 Ca 0.11 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.87 3bx4 n GLY 8 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 3bx4 s TRP 9 N -2.07 3.49 -0.11 1.61 0.52 -0.64 -4.74 118.94 117.00 3bx4 s TRP 9 Ca 0.00 0.16 0.03 0.00 0.02 0.00 0.00 56.10 56.30 3bx4 s TRP 9 Cb 0.00 -1.70 -0.01 0.00 -1.15 0.00 0.00 33.47 30.61 3bx4 s TRP 9 CO 0.00 0.49 -0.20 -1.12 0.02 0.00 0.00 176.95 176.15 3bx4 s SER 10 N -3.22 3.48 0.29 2.95 0.01 0.85 -4.78 113.70 113.28 3bx4 s SER 10 Ca 0.35 -0.45 -0.28 0.00 1.31 0.00 0.00 55.95 56.88 3bx4 s SER 10 Cb -0.11 -1.42 -0.09 0.00 0.21 0.00 0.00 66.02 64.61 3bx4 s SER 10 CO 0.29 0.18 0.96 -2.16 0.41 0.00 0.00 173.24 172.92 3bx4 s PRO 11 N 0.26 4.69 -0.18 12.44 0.04 -1.26 -0.21 135.00 150.77 3bx4 s PRO 11 Ca -0.13 1.46 -0.09 0.00 0.04 0.00 0.00 61.00 62.28 3bx4 s PRO 11 Cb -0.17 -3.04 0.07 0.00 0.04 0.00 0.00 34.50 31.40 3bx4 s PRO 11 CO 0.07 0.36 0.42 -0.47 0.04 0.00 0.00 177.00 177.42 3bx4 s TYR 12 N -1.37 -0.69 -1.31 0.56 5.04 -0.66 -4.97 117.35 113.95 3bx4 s TYR 12 Ca 0.46 1.41 -0.23 0.00 -2.44 0.00 0.00 57.07 56.27 3bx4 s TYR 12 Cb -0.24 0.29 0.03 0.00 0.35 0.00 0.00 41.96 42.40 3bx4 s TYR 12 CO 0.30 -0.40 0.43 -0.25 -1.34 0.00 0.00 175.55 174.28 3bx4 n ASP 13 N 4.70 -2.23 0.00 4.32 10.43 -1.26 -1.21 116.55 131.30 3bx4 n ASP 13 Ca -0.17 -1.27 0.00 0.00 2.57 0.00 0.00 54.79 55.91 3bx4 n ASP 13 Cb 0.53 -1.55 0.00 0.00 1.84 0.00 0.00 41.12 41.95 3bx4 n ASP 13 CO 0.00 0.00 0.00 0.00 -1.07 0.00 0.00 177.20 176.13 3bx4 n GLN 14 N -4.84 0.00 -4.57 -1.24 6.02 -1.26 -5.02 117.38 106.48 3bx4 n GLN 14 Ca -0.18 0.00 -0.26 0.00 -0.01 0.00 0.00 57.00 56.54 3bx4 n GLN 14 Cb 0.60 -2.27 -0.11 0.00 1.02 0.00 0.00 30.24 29.48 3bx4 n GLN 14 CO 0.00 0.00 0.00 -1.01 -1.01 0.00 0.00 177.06 175.04 3bx4 s HIS 15 N -3.79 2.37 0.03 1.08 3.76 -0.35 -4.66 115.29 113.73 3bx4 s HIS 15 Ca 0.00 -0.72 0.09 0.00 -0.15 0.00 0.00 55.06 54.28 3bx4 s HIS 15 Cb 0.00 -1.61 -0.03 0.00 1.11 0.00 0.00 32.58 32.05 3bx4 s HIS 15 CO 0.00 0.36 -0.25 0.00 -0.85 0.00 0.00 174.74 174.01 3bx4 s TYR 17 N -0.80 0.95 -0.07 0.00 1.51 0.71 -0.50 117.35 119.15 3bx4 s TYR 17 Ca 0.12 -0.36 -0.05 0.00 -1.01 0.00 0.00 57.07 55.77 3bx4 s TYR 17 Cb -0.10 -0.56 0.03 0.00 -0.11 0.00 0.00 41.96 41.21 3bx4 s TYR 17 CO 0.02 -0.00 0.17 -1.14 -1.11 0.00 0.00 175.55 173.49 3bx4 s GLN 18 N -1.14 0.18 -0.14 -0.62 0.74 -0.70 -0.10 119.66 117.87 3bx4 s GLN 18 Ca -0.02 0.30 -0.17 0.00 0.05 0.00 0.00 55.36 55.52 3bx4 s GLN 18 Cb -0.08 0.01 -0.04 0.00 1.10 0.00 0.00 33.01 34.00 3bx4 s GLN 18 CO 0.01 -0.07 0.44 0.00 -0.55 0.00 0.00 175.29 175.12 3bx4 s ALA 19 N 0.47 3.51 -0.12 1.58 0.00 -1.26 -0.97 121.76 124.97 3bx4 s ALA 19 Ca -0.03 -0.28 -0.02 0.00 0.00 0.00 0.00 51.96 51.63 3bx4 s ALA 19 Cb -0.05 -2.61 -0.03 0.00 0.00 0.00 0.00 23.12 20.43 3bx4 s ALA 19 CO -0.02 -0.04 -0.03 -0.06 0.00 0.00 0.00 175.76 175.60 3bx4 s PHE 20 N 0.73 3.04 -0.46 0.00 0.08 -0.10 -5.00 117.98 116.27 3bx4 s PHE 20 Ca 0.24 -0.10 0.23 0.00 0.12 0.00 0.00 56.93 57.42 3bx4 s PHE 20 Cb -0.15 -1.87 0.22 0.00 -0.57 0.00 0.00 43.02 40.66 3bx4 s PHE 20 CO 0.09 0.17 1.26 -2.95 -0.10 0.00 0.00 175.22 173.68 3bx4 h ASN 21 N 6.02 0.00 -1.65 1.36 -1.07 -1.97 -2.51 115.58 115.76 3bx4 h ASN 21 Ca -0.40 -0.10 -0.71 0.00 0.07 0.00 0.00 56.30 55.17 3bx4 h ASN 21 Cb 1.19 0.00 0.02 0.00 -2.07 0.00 0.00 38.32 37.45 3bx4 h ASN 21 CO 0.59 0.05 0.92 -0.62 0.07 0.00 0.00 177.43 178.43 3bx4 n GLU 22 N -2.46 1.35 -2.90 4.14 1.02 -1.26 -4.40 120.64 116.12 3bx4 n GLU 22 Ca 0.02 0.49 -0.42 0.00 -0.02 0.00 0.00 57.16 57.24 3bx4 n GLU 22 Cb 0.49 -2.21 -0.04 0.00 -0.02 0.00 0.00 31.44 29.67 3bx4 n GLU 22 CO 0.00 0.00 0.00 -0.65 1.18 0.00 0.00 177.13 177.66 3bx4 s GLN 23 N 3.47 4.20 0.06 3.49 -0.21 -1.26 -4.13 119.66 125.29 3bx4 s GLN 23 Ca 0.97 0.94 0.00 0.00 0.02 0.00 0.00 55.36 57.29 3bx4 s GLN 23 Cb -0.99 -3.63 -0.04 0.00 1.00 0.00 0.00 33.01 29.35 3bx4 s GLN 23 CO 0.62 -0.48 -0.05 0.15 -2.12 0.00 0.00 175.29 173.42 3bx4 s LYS 24 N 2.69 0.64 0.94 2.91 1.02 -0.47 -4.51 119.74 122.97 3bx4 s LYS 24 Ca 0.35 -1.12 -0.11 0.00 0.02 0.00 0.00 55.97 55.10 3bx4 s LYS 24 Cb -0.15 -0.00 0.16 0.00 -0.52 0.00 0.00 37.83 37.31 3bx4 s LYS 24 CO 0.08 -0.05 1.09 0.95 -0.92 0.00 0.00 175.35 176.50 3bx4 s THR 25 N -3.19 2.47 0.12 2.17 -4.23 -1.26 -0.99 115.64 110.75 3bx4 s THR 25 Ca 0.04 0.15 -0.24 0.00 -1.18 0.00 0.00 61.69 60.46 3bx4 s THR 25 Cb 0.03 -2.50 -0.04 0.00 1.34 0.00 0.00 72.50 71.33 3bx4 s THR 25 CO -0.06 -0.20 1.66 -0.25 -0.54 0.00 0.00 174.62 175.23 3bx4 h TRP 26 N -1.78 -0.46 -0.50 3.99 7.01 -1.42 -0.07 115.95 122.71 3bx4 h TRP 26 Ca -0.51 0.02 0.06 0.00 2.11 0.00 0.00 58.89 60.58 3bx4 h TRP 26 Cb 1.29 0.22 -0.05 0.00 -2.10 0.00 0.00 29.16 28.51 3bx4 h TRP 26 CO 0.41 -0.26 0.20 -0.44 -2.79 0.00 0.00 178.44 175.56 3bx4 h ASP 27 N -0.26 0.22 0.20 2.65 3.45 -1.93 -0.26 116.42 120.50 3bx4 h ASP 27 Ca 0.07 0.05 -0.10 0.00 0.43 0.00 0.00 57.03 57.49 3bx4 h ASP 27 Cb 0.36 0.03 -0.01 0.00 -0.56 0.00 0.00 39.33 39.15 3bx4 h ASP 27 CO -0.21 0.16 -0.37 -0.33 -1.57 0.00 0.00 179.24 176.92 3bx4 h GLU 28 N 0.39 0.24 0.14 3.56 4.39 -1.85 -1.51 114.58 119.93 3bx4 h GLU 28 Ca 0.24 -0.10 -0.01 0.00 0.34 0.00 0.00 59.36 59.83 3bx4 h GLU 28 Cb 0.23 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 28.88 3bx4 h GLU 28 CO -0.23 0.58 -0.07 0.00 -1.16 0.00 0.00 179.01 178.14 3bx4 h ALA 29 N 1.42 -0.19 -0.54 3.43 0.00 -0.39 -0.23 119.26 122.76 3bx4 h ALA 29 Ca 0.02 -0.11 0.07 0.00 0.00 0.00 0.00 54.91 54.89 3bx4 h ALA 29 Cb 0.75 0.07 -0.06 0.00 0.00 0.00 0.00 17.79 18.55 3bx4 h ALA 29 CO 0.06 -0.52 0.21 1.49 0.00 0.00 0.00 179.25 180.49 3bx4 h GLU 30 N -0.36 0.39 -0.75 0.00 4.57 -0.94 -0.71 114.58 116.79 3bx4 h GLU 30 Ca -0.02 -0.02 0.05 0.00 -1.18 0.00 0.00 59.36 58.18 3bx4 h GLU 30 Cb 0.29 -0.09 -0.05 0.00 -0.16 0.00 0.00 28.75 28.74 3bx4 h GLU 30 CO 0.03 0.26 0.45 0.87 -1.18 0.00 0.00 179.01 179.44 3bx4 h LYS 31 N 0.40 0.83 -0.65 1.92 1.57 -1.18 -1.34 116.57 118.12 3bx4 h LYS 31 Ca 0.26 -0.05 -0.01 0.00 -1.87 0.00 0.00 60.65 58.98 3bx4 h LYS 31 Cb 0.28 -0.19 -0.03 0.00 0.08 0.00 0.00 32.23 32.37 3bx4 h LYS 31 CO -0.25 0.55 0.36 0.35 -0.57 0.00 0.00 179.45 179.89 3bx4 h PHE 32 N 0.86 0.89 -0.80 -1.35 3.04 -0.33 -2.39 116.94 116.85 3bx4 h PHE 32 Ca 0.32 -0.02 0.01 0.00 3.98 0.00 0.00 57.97 62.26 3bx4 h PHE 32 Cb 0.11 -0.28 -0.04 0.00 2.56 0.00 0.00 35.95 38.29 3bx4 h PHE 32 CO -0.05 0.63 0.53 0.00 -2.02 0.00 0.00 178.31 177.40 3bx4 h ARG 34 N 1.07 0.00 -0.12 0.00 2.47 -0.92 -0.79 114.38 116.08 3bx4 h ARG 34 Ca 0.30 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 59.02 3bx4 h ARG 34 Cb -0.10 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.22 3bx4 h ARG 34 CO -0.07 0.07 0.00 0.00 0.56 0.00 0.00 179.97 180.52 3bx4 n ALA 35 N -2.36 2.54 -2.83 0.04 0.00 -0.77 -4.08 120.51 113.06 3bx4 n ALA 35 Ca -0.03 -0.39 -0.37 0.00 0.00 0.00 0.00 53.44 52.66 3bx4 n ALA 35 Cb 0.16 -1.14 -0.06 0.00 0.00 0.00 0.00 19.45 18.41 3bx4 n ALA 35 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 3bx4 s GLN 36 N -1.84 3.62 5.66 0.00 -1.52 -0.46 -4.92 119.66 120.19 3bx4 s GLN 36 Ca 0.29 -0.12 0.00 0.00 -1.95 0.00 0.00 55.36 53.58 3bx4 s GLN 36 Cb 0.15 -3.24 0.00 0.00 -0.22 0.00 0.00 33.01 29.70 3bx4 s GLN 36 CO 0.23 0.67 0.00 0.39 -0.25 0.00 0.00 175.29 176.33 3bx4 n GLU 37 N 2.30 0.00 -0.75 2.91 -0.58 -1.26 -0.47 120.64 122.79 3bx4 n GLU 37 Ca -0.19 0.00 -0.04 0.00 -0.42 0.00 0.00 57.16 56.52 3bx4 n GLU 37 Cb 0.54 0.00 0.23 0.00 -0.57 0.00 0.00 31.44 31.65 3bx4 n GLU 37 CO 0.00 0.00 0.00 0.27 -0.48 0.00 0.00 177.13 176.92 3bx4 n ASN 38 N 3.57 4.11 0.00 1.62 6.94 -1.26 -4.88 115.26 125.36 3bx4 n ASN 38 Ca 0.00 -2.87 0.00 0.00 -0.02 0.00 0.00 54.58 51.69 3bx4 n ASN 38 Cb 0.00 -0.68 0.00 0.00 -2.36 0.00 0.00 39.78 36.74 3bx4 n ASN 38 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 3bx4 n GLY 39 N 0.02 0.33 3.97 4.83 0.00 0.38 -5.11 105.19 109.60 3bx4 n GLY 39 Ca 0.29 -0.69 -0.26 0.00 0.00 0.00 0.00 46.02 45.36 3bx4 n GLY 39 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3bx4 s ALA 40 N 0.00 3.04 0.24 4.61 0.00 -0.43 -4.90 121.76 124.32 3bx4 s ALA 40 Ca 0.00 -1.52 0.00 0.00 0.00 0.00 0.00 51.96 50.44 3bx4 s ALA 40 Cb 0.00 -2.34 -0.05 0.00 0.00 0.00 0.00 23.12 20.73 3bx4 s ALA 40 CO 0.00 -1.93 0.11 -1.01 0.00 0.00 0.00 175.76 172.93 3bx4 s HIS 41 N -3.49 1.39 0.45 0.00 3.76 -0.94 -2.46 115.29 114.00 3bx4 s HIS 41 Ca 0.70 -1.25 -0.25 0.00 -0.15 0.00 0.00 55.06 54.11 3bx4 s HIS 41 Cb -0.04 -0.77 -0.09 0.00 1.11 0.00 0.00 32.58 32.79 3bx4 s HIS 41 CO 0.48 -0.45 1.34 1.28 -0.85 0.00 0.00 174.74 176.55 3bx4 n LEU 42 N -0.39 4.64 -4.68 0.89 4.77 -1.26 -0.81 117.00 120.16 3bx4 n LEU 42 Ca 0.01 1.09 -0.45 0.00 -0.03 0.00 0.00 56.01 56.63 3bx4 n LEU 42 Cb 0.66 -1.55 -0.04 0.00 -2.33 0.00 0.00 43.42 40.16 3bx4 n LEU 42 CO 0.36 -0.45 1.21 0.00 -1.33 0.00 0.00 177.39 177.17 3bx4 n ALA 43 N -0.32 1.66 -2.55 -1.18 0.00 0.07 -4.13 120.51 114.05 3bx4 n ALA 43 Ca 0.06 0.43 -0.29 0.00 0.00 0.00 0.00 53.44 53.65 3bx4 n ALA 43 Cb 0.41 -2.38 -0.03 0.00 0.00 0.00 0.00 19.45 17.45 3bx4 n ALA 43 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 3bx4 s SER 44 N 0.86 6.45 -0.20 0.00 1.04 -1.26 0.02 113.70 120.61 3bx4 s SER 44 Ca 0.76 0.68 -0.01 0.00 0.48 0.00 0.00 55.95 57.86 3bx4 s SER 44 Cb -0.63 -2.13 0.05 0.00 0.10 0.00 0.00 66.02 63.41 3bx4 s SER 44 CO 0.39 -0.15 -0.03 -0.63 0.98 0.00 0.00 173.24 173.80 3bx4 s ILE 45 N -2.01 1.12 -0.69 -1.02 -1.09 -1.26 -5.00 121.20 111.24 3bx4 s ILE 45 Ca 0.43 -0.86 0.06 0.00 -2.23 0.00 0.00 60.65 58.06 3bx4 s ILE 45 Cb -0.11 -1.43 0.11 0.00 -1.58 0.00 0.00 42.46 39.46 3bx4 s ILE 45 CO 0.29 -0.07 0.91 -0.62 -1.23 0.00 0.00 174.94 174.22 3bx4 n GLU 46 N 4.84 1.31 -3.54 2.79 1.02 -1.26 -4.99 120.64 120.81 3bx4 n GLU 46 Ca -0.11 -1.33 -0.07 0.00 -0.02 0.00 0.00 57.16 55.63 3bx4 n GLU 46 Cb 0.46 -1.14 -0.02 0.00 -0.02 0.00 0.00 31.44 30.72 3bx4 n GLU 46 CO 0.00 0.00 0.00 -1.54 1.18 0.00 0.00 177.13 176.77 3bx4 s SER 47 N -0.76 -0.32 0.31 1.62 1.04 -1.26 -5.03 113.70 109.30 3bx4 s SER 47 Ca 0.10 -0.05 0.02 0.00 0.48 0.00 0.00 55.95 56.50 3bx4 s SER 47 Cb 0.06 0.38 0.57 0.00 0.10 0.00 0.00 66.02 67.13 3bx4 s SER 47 CO 0.09 -0.62 1.91 0.78 0.98 0.00 0.00 173.24 176.38 3bx4 h ASN 48 N 2.00 0.87 -0.49 7.02 2.35 -1.98 0.18 115.58 125.52 3bx4 h ASN 48 Ca -0.22 0.01 -0.12 0.00 -0.55 0.00 0.00 56.30 55.42 3bx4 h ASN 48 Cb 1.23 -0.18 -0.01 0.00 0.05 0.00 0.00 38.32 39.41 3bx4 h ASN 48 CO 0.30 0.55 -0.16 1.23 -1.65 0.00 0.00 177.43 177.70 3bx4 h GLY 49 N 0.98 1.06 1.17 2.83 0.00 -1.99 0.36 103.07 107.48 3bx4 h GLY 49 Ca 0.38 -0.90 -0.14 0.00 0.00 0.00 0.00 47.33 46.67 3bx4 h GLY 49 CO -0.15 0.82 -0.29 -2.09 0.00 0.00 0.00 176.54 174.84 3bx4 h GLU 50 N 0.84 0.93 -0.45 4.80 4.81 -1.83 -1.77 114.58 121.91 3bx4 h GLU 50 Ca 0.12 -0.43 0.05 0.00 -0.13 0.00 0.00 59.36 58.97 3bx4 h GLU 50 Cb 0.73 -0.01 -0.05 0.00 0.63 0.00 0.00 28.75 30.05 3bx4 h GLU 50 CO 0.06 1.09 0.19 0.00 -0.73 0.00 0.00 179.01 179.62 3bx4 h ALA 51 N 0.88 0.56 -0.72 2.92 0.00 -0.28 -0.95 119.26 121.66 3bx4 h ALA 51 Ca 0.09 0.04 -0.05 0.00 0.00 0.00 0.00 54.91 54.99 3bx4 h ALA 51 Cb 0.86 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.61 3bx4 h ALA 51 CO 0.08 -0.19 0.25 -0.44 0.00 0.00 0.00 179.25 178.95 3bx4 h ASP 52 N 0.38 1.00 -0.29 0.00 3.32 -0.80 -2.12 116.42 117.91 3bx4 h ASP 52 Ca 0.21 -0.17 -0.08 0.00 0.02 0.00 0.00 57.03 57.02 3bx4 h ASP 52 Cb 0.17 -0.26 -0.01 0.00 0.22 0.00 0.00 39.33 39.45 3bx4 h ASP 52 CO -0.19 0.91 -0.12 0.15 -1.72 0.00 0.00 179.24 178.28 3bx4 h PHE 53 N 1.05 0.68 -0.73 4.55 3.04 -0.76 -1.78 116.94 122.98 3bx4 h PHE 53 Ca 0.24 -0.16 -0.02 0.00 3.98 0.00 0.00 57.97 62.00 3bx4 h PHE 53 Cb 0.25 -0.16 -0.03 0.00 2.56 0.00 0.00 35.95 38.56 3bx4 h PHE 53 CO 0.02 0.82 0.36 0.28 -2.02 0.00 0.00 178.31 177.77 3bx4 h VAL 54 N 0.35 1.23 -0.56 1.41 2.07 -1.15 0.11 116.25 119.71 3bx4 h VAL 54 Ca 0.07 -0.64 0.09 0.00 0.82 0.00 0.00 66.70 67.03 3bx4 h VAL 54 Cb 0.63 0.31 -0.07 0.00 -1.52 0.00 0.00 31.29 30.64 3bx4 h VAL 54 CO 0.04 0.27 0.19 -1.28 0.02 0.00 0.00 177.57 176.81 3bx4 h SER 55 N 1.03 0.17 -0.31 0.57 0.87 -1.20 -0.33 113.55 114.35 3bx4 h SER 55 Ca 0.25 0.08 -0.02 0.00 -1.23 0.00 0.00 61.79 60.87 3bx4 h SER 55 Cb 0.10 0.07 -0.01 0.00 -0.44 0.00 0.00 62.40 62.12 3bx4 h SER 55 CO -0.03 0.11 0.12 -0.25 -0.53 0.00 0.00 176.83 176.25 3bx4 h TRP 56 N 0.36 0.47 -0.46 2.24 7.01 -0.79 0.69 115.95 125.46 3bx4 h TRP 56 Ca 0.28 -0.04 0.09 0.00 2.11 0.00 0.00 58.89 61.33 3bx4 h TRP 56 Cb 0.34 -0.14 -0.08 0.00 -2.10 0.00 0.00 29.16 27.19 3bx4 h TRP 56 CO -0.18 0.45 0.00 1.25 -2.79 0.00 0.00 178.44 177.18 3bx4 h LEU 57 N 0.35 -0.19 -0.42 0.65 5.85 -0.46 -0.83 115.31 120.25 3bx4 h LEU 57 Ca 0.10 0.11 -0.01 0.00 0.84 0.00 0.00 57.88 58.92 3bx4 h LEU 57 Cb 0.18 0.19 -0.02 0.00 0.37 0.00 0.00 40.66 41.39 3bx4 h LEU 57 CO -0.01 -0.06 0.23 0.40 -0.34 0.00 0.00 178.44 178.66 3bx4 h ILE 58 N 0.12 1.16 0.00 4.05 2.04 -0.86 -2.89 117.51 121.12 3bx4 h ILE 58 Ca 0.23 -0.42 -0.00 0.00 1.00 0.00 0.00 64.86 65.67 3bx4 h ILE 58 Cb 0.34 0.67 -0.00 0.00 -0.74 0.00 0.00 36.82 37.09 3bx4 h ILE 58 CO -0.38 0.17 -0.01 0.77 0.00 0.00 0.00 178.15 178.69 3bx4 h SER 59 N 0.54 0.00 -0.02 1.72 4.64 0.50 -2.42 113.55 118.52 3bx4 h SER 59 Ca 0.15 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.47 3bx4 h SER 59 Cb 0.06 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.15 3bx4 h SER 59 CO -0.02 0.01 0.00 0.00 -0.87 0.00 0.00 176.83 175.95 3bx4 n GLN 60 N -3.79 1.76 -2.98 4.77 1.13 -0.63 -4.73 117.38 112.92 3bx4 n GLN 60 Ca -0.03 -1.10 -0.44 0.00 -1.94 0.00 0.00 57.00 53.49 3bx4 n GLN 60 Cb 0.09 -1.48 -0.04 0.00 0.11 0.00 0.00 30.24 28.92 3bx4 n GLN 60 CO 0.00 0.00 0.00 0.15 -1.44 0.00 0.00 177.06 175.77 3bx4 s LYS 61 N -2.00 3.08 0.56 -1.09 1.02 -0.91 -4.91 119.74 115.50 3bx4 s LYS 61 Ca 0.37 -1.07 0.28 0.00 0.02 0.00 0.00 55.97 55.56 3bx4 s LYS 61 Cb 0.21 -4.25 1.67 0.00 -0.52 0.00 0.00 37.83 34.94 3bx4 s LYS 61 CO 0.33 -1.69 2.19 -0.44 -0.92 0.00 0.00 175.35 174.83 3bx4 h ASP 62 N 9.38 0.00 0.97 2.83 3.32 -1.88 -0.96 116.42 130.08 3bx4 h ASP 62 Ca -0.29 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.76 3bx4 h ASP 62 Cb 1.08 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.63 3bx4 h ASP 62 CO 1.14 0.04 0.00 -0.33 -1.72 0.00 0.00 179.24 178.37 3bx4 h GLU 63 N 0.00 0.00 -0.60 3.56 3.07 -1.96 -3.07 114.58 115.58 3bx4 h GLU 63 Ca -0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 3bx4 h GLU 63 Cb 0.10 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.01 3bx4 h GLU 63 CO 0.01 0.00 0.00 1.28 -1.40 0.00 0.00 179.01 178.90 3bx4 n LEU 64 N -2.92 2.95 0.03 1.33 4.77 -0.36 -4.55 117.00 118.24 3bx4 n LEU 64 Ca 0.01 -1.49 0.03 0.00 -0.03 0.00 0.00 56.01 54.53 3bx4 n LEU 64 Cb 0.29 -0.45 0.39 0.00 -2.33 0.00 0.00 43.42 41.33 3bx4 n LEU 64 CO 0.26 0.50 1.06 0.00 -1.33 0.00 0.00 177.39 177.88 3bx4 h ALA 65 N 3.43 1.60 -0.11 -1.18 0.00 -1.70 -1.95 119.26 119.34 3bx4 h ALA 65 Ca 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.81 3bx4 h ALA 65 Cb 0.95 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.60 3bx4 h ALA 65 CO 0.14 0.32 0.00 -0.40 0.00 0.00 0.00 179.25 179.31 3bx4 n ASP 66 N -4.40 2.10 -4.74 0.00 5.75 -1.26 -4.96 116.55 109.04 3bx4 n ASP 66 Ca 0.02 -1.72 -0.40 0.00 -0.01 0.00 0.00 54.79 52.68 3bx4 n ASP 66 Cb 0.14 -0.06 -0.05 0.00 -1.03 0.00 0.00 41.12 40.12 3bx4 n ASP 66 CO 0.00 0.00 0.00 -0.70 -0.11 0.00 0.00 177.20 176.39 3bx4 s GLU 67 N -1.87 4.50 -0.03 0.11 2.56 -0.74 -4.97 118.70 118.27 3bx4 s GLU 67 Ca 0.34 1.08 0.14 0.00 0.00 0.00 0.00 54.97 56.54 3bx4 s GLU 67 Cb 0.20 -3.37 -0.22 0.00 2.00 0.00 0.00 34.13 32.75 3bx4 s GLU 67 CO 0.30 0.27 0.29 -0.40 -0.56 0.00 0.00 175.26 175.17 3bx4 n ASP 68 N 2.82 1.74 -3.97 -1.70 3.85 -1.26 -4.74 116.55 113.30 3bx4 n ASP 68 Ca -0.02 0.00 -0.11 0.00 -0.71 0.00 0.00 54.79 53.95 3bx4 n ASP 68 Cb 0.50 1.58 -0.12 0.00 -1.35 0.00 0.00 41.12 41.74 3bx4 n ASP 68 CO 0.00 0.00 0.00 -0.31 -1.01 0.00 0.00 177.20 175.88 3bx4 s TYR 69 N -2.94 0.28 -0.04 2.11 2.02 -1.26 -0.92 117.35 116.59 3bx4 s TYR 69 Ca -0.05 -0.39 0.01 0.00 -0.37 0.00 0.00 57.07 56.26 3bx4 s TYR 69 Cb 0.09 -0.19 0.02 0.00 -0.40 0.00 0.00 41.96 41.48 3bx4 s TYR 69 CO 0.59 -0.13 -0.04 0.08 -1.57 0.00 0.00 175.55 174.48 3bx4 s VAL 70 N -1.08 0.52 0.29 0.71 1.01 -0.11 -4.03 120.40 117.70 3bx4 s VAL 70 Ca -0.11 -0.11 -0.29 0.00 0.00 0.00 0.00 61.98 61.47 3bx4 s VAL 70 Cb -0.08 -0.55 -0.09 0.00 0.00 0.00 0.00 36.38 35.66 3bx4 s VAL 70 CO -0.01 0.22 1.09 0.26 0.00 0.00 0.00 175.10 176.66 3bx4 s TRP 71 N 0.94 3.58 0.46 5.22 0.23 -0.24 -0.33 118.94 128.80 3bx4 s TRP 71 Ca -0.11 1.71 0.02 0.00 -2.03 0.00 0.00 56.10 55.70 3bx4 s TRP 71 Cb -0.14 -3.26 -0.02 0.00 0.03 0.00 0.00 33.47 30.08 3bx4 s TRP 71 CO -0.00 -0.50 0.07 0.96 0.96 0.00 0.00 176.95 178.44 3bx4 s ILE 72 N -1.20 0.85 -0.93 2.03 -4.36 -0.96 -2.27 121.20 114.36 3bx4 s ILE 72 Ca 0.45 -2.00 0.03 0.00 -0.26 0.00 0.00 60.65 58.87 3bx4 s ILE 72 Cb -0.31 -2.24 0.18 0.00 1.25 0.00 0.00 42.46 41.34 3bx4 s ILE 72 CO 0.40 0.00 0.81 0.61 0.24 0.00 0.00 174.94 176.99 3bx4 n GLY 73 N -1.10 1.65 3.71 6.27 0.00 0.10 -4.53 105.19 111.29 3bx4 n GLY 73 Ca -0.13 -0.20 -0.42 0.00 0.00 0.00 0.00 46.02 45.27 3bx4 n GLY 73 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3bx4 s LEU 74 N -0.64 4.36 -0.06 0.99 2.96 -1.26 -4.96 118.68 120.06 3bx4 s LEU 74 Ca 0.12 1.67 -0.03 0.00 -0.22 0.00 0.00 54.13 55.68 3bx4 s LEU 74 Cb 0.09 -3.57 0.04 0.00 0.50 0.00 0.00 46.19 43.25 3bx4 s LEU 74 CO 0.04 -0.29 0.13 -0.60 -1.32 0.00 0.00 176.35 174.31 3bx4 s ARG 75 N 1.11 0.06 0.12 1.98 6.06 -1.26 -0.72 118.95 126.31 3bx4 s ARG 75 Ca 0.52 0.38 -0.30 0.00 -2.50 0.00 0.00 55.73 53.83 3bx4 s ARG 75 Cb -0.21 -0.21 -0.07 0.00 0.06 0.00 0.00 34.95 34.52 3bx4 s ARG 75 CO 0.27 -0.19 1.18 0.00 -2.50 0.00 0.00 175.30 174.06 3bx4 s ALA 76 N 1.36 3.40 -0.18 6.12 0.00 0.21 -4.95 121.76 127.73 3bx4 s ALA 76 Ca -0.07 0.88 0.22 0.00 0.00 0.00 0.00 51.96 52.98 3bx4 s ALA 76 Cb -0.12 -3.42 -0.10 0.00 0.00 0.00 0.00 23.12 19.49 3bx4 s ALA 76 CO -0.06 -0.37 0.88 1.04 0.00 0.00 0.00 175.76 177.25 3bx4 n GLN 77 N 3.18 0.62 -1.70 0.00 1.13 -1.26 -4.90 117.38 114.45 3bx4 n GLN 77 Ca 0.06 0.06 -0.43 0.00 -1.94 0.00 0.00 57.00 54.75 3bx4 n GLN 77 Cb 0.46 -1.75 -0.03 0.00 0.11 0.00 0.00 30.24 29.02 3bx4 n GLN 77 CO 0.00 0.00 0.00 -1.71 -1.44 0.00 0.00 177.06 173.91 3bx4 n ASN 78 N -2.61 3.85 0.27 1.08 2.85 -1.26 -4.91 115.26 114.52 3bx4 n ASN 78 Ca -0.03 1.04 0.15 0.00 -0.11 0.00 0.00 54.58 55.63 3bx4 n ASN 78 Cb 0.60 -1.54 0.71 0.00 1.24 0.00 0.00 39.78 40.79 3bx4 n ASN 78 CO 0.00 0.00 0.00 0.11 -2.11 0.00 0.00 177.26 175.26 3bx4 h LYS 79 N 7.18 0.00 -7.12 1.20 1.57 -1.99 -3.46 116.57 113.95 3bx4 h LYS 79 Ca -0.44 0.00 -0.50 0.00 -1.87 0.00 0.00 60.65 57.83 3bx4 h LYS 79 Cb 1.22 0.00 0.08 0.00 0.08 0.00 0.00 32.23 33.61 3bx4 h LYS 79 CO 0.94 0.09 0.41 -1.21 -0.57 0.00 0.00 179.45 179.12 3bx4 s GLU 80 N -3.89 3.19 0.44 3.15 0.41 -1.26 -4.95 118.70 115.78 3bx4 s GLU 80 Ca -0.01 1.53 0.29 0.00 -0.41 0.00 0.00 54.97 56.37 3bx4 s GLU 80 Cb 0.11 -1.99 1.00 0.00 -1.78 0.00 0.00 34.13 31.47 3bx4 s GLU 80 CO 0.56 -0.97 1.83 1.96 -0.49 0.00 0.00 175.26 178.15 3bx4 h GLN 81 N 0.83 0.00 -3.09 1.61 1.08 -2.02 -3.43 115.11 110.08 3bx4 h GLN 81 Ca -0.49 0.00 -0.13 0.00 -1.45 0.00 0.00 58.65 56.58 3bx4 h GLN 81 Cb 1.26 0.00 -0.21 0.00 -0.05 0.00 0.00 27.48 28.48 3bx4 h GLN 81 CO 0.56 0.00 -0.32 1.14 -0.95 0.00 0.00 178.83 179.26 3bx4 s GLN 82 N -3.44 0.59 -0.03 1.46 1.03 -1.26 -4.73 119.66 113.27 3bx4 s GLN 82 Ca 0.04 -0.11 0.20 0.00 0.04 0.00 0.00 55.36 55.52 3bx4 s GLN 82 Cb 0.08 0.26 0.61 0.00 0.03 0.00 0.00 33.01 34.00 3bx4 s GLN 82 CO 0.55 -0.15 1.52 0.00 -2.54 0.00 0.00 175.29 174.67 3bx4 s SER 84 N -1.00 6.26 0.00 0.00 0.01 -1.26 -4.94 113.70 112.77 3bx4 s SER 84 Ca 0.46 -0.58 0.26 0.00 1.31 0.00 0.00 55.95 57.40 3bx4 s SER 84 Cb 0.26 -2.28 0.75 0.00 0.21 0.00 0.00 66.02 64.95 3bx4 s SER 84 CO 0.28 -0.74 1.59 -1.54 0.41 0.00 0.00 173.24 173.24 3bx4 n SER 85 N 6.03 0.33 -4.18 2.44 3.41 -1.26 -4.82 113.62 115.57 3bx4 n SER 85 Ca -0.05 -0.00 -0.25 0.00 -0.26 0.00 0.00 58.87 58.31 3bx4 n SER 85 Cb 0.47 0.00 -0.15 0.00 -0.26 0.00 0.00 64.21 64.27 3bx4 n SER 85 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 3bx4 s GLU 86 N -3.00 1.41 0.75 4.33 2.02 -1.26 -1.47 118.70 121.48 3bx4 s GLU 86 Ca 0.12 -0.68 -0.11 0.00 0.02 0.00 0.00 54.97 54.32 3bx4 s GLU 86 Cb 0.18 -1.38 0.05 0.00 0.10 0.00 0.00 34.13 33.07 3bx4 s GLU 86 CO 0.64 0.37 1.09 -1.58 0.02 0.00 0.00 175.26 175.81 3bx4 s TRP 87 N -0.49 2.61 0.63 1.61 0.52 -0.14 -4.91 118.94 118.76 3bx4 s TRP 87 Ca 0.07 1.55 0.36 0.00 0.02 0.00 0.00 56.10 58.09 3bx4 s TRP 87 Cb -0.07 -3.06 2.06 0.00 -1.15 0.00 0.00 33.47 31.25 3bx4 s TRP 87 CO -0.00 -1.76 2.28 0.66 0.02 0.00 0.00 176.95 178.15 3bx4 h SER 88 N -0.93 0.00 -0.02 2.95 4.64 -2.01 0.50 113.55 118.68 3bx4 h SER 88 Ca -0.44 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.88 3bx4 h SER 88 Cb 1.23 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.32 3bx4 h SER 88 CO 0.52 0.00 0.00 -0.90 -0.87 0.00 0.00 176.83 175.58 3bx4 n ASP 89 N -3.50 0.18 0.00 4.97 3.85 -1.26 -4.91 116.55 115.88 3bx4 n ASP 89 Ca -0.03 -1.40 0.00 0.00 -0.71 0.00 0.00 54.79 52.66 3bx4 n ASP 89 Cb 0.11 -0.01 0.00 0.00 -1.35 0.00 0.00 41.12 39.87 3bx4 n ASP 89 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 3bx4 n GLY 90 N 0.86 2.29 3.81 6.12 0.00 0.17 -5.05 105.19 113.38 3bx4 n GLY 90 Ca 0.15 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.84 3bx4 n GLY 90 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3bx4 s SER 91 N -1.93 6.18 0.48 1.61 1.04 -1.26 -4.76 113.70 115.06 3bx4 s SER 91 Ca 0.00 1.80 -0.17 0.00 0.48 0.00 0.00 55.95 58.06 3bx4 s SER 91 Cb 0.00 -2.54 -0.08 0.00 0.10 0.00 0.00 66.02 63.50 3bx4 s SER 91 CO 0.00 -0.89 0.94 -0.94 0.98 0.00 0.00 173.24 173.33 3bx4 s SER 92 N -2.55 6.68 -0.13 7.02 1.04 -1.26 -0.97 113.70 123.52 3bx4 s SER 92 Ca 0.64 1.53 -0.24 0.00 0.48 0.00 0.00 55.95 58.36 3bx4 s SER 92 Cb -0.15 -2.49 -0.03 0.00 0.10 0.00 0.00 66.02 63.46 3bx4 s SER 92 CO 0.29 -0.51 0.74 -0.69 0.98 0.00 0.00 173.24 174.05 3bx4 s VAL 93 N -2.49 4.98 0.00 5.02 1.01 -0.54 -4.80 120.40 123.58 3bx4 s VAL 93 Ca 0.58 1.47 0.00 0.00 0.00 0.00 0.00 61.98 64.03 3bx4 s VAL 93 Cb -0.10 -4.06 0.00 0.00 0.00 0.00 0.00 36.38 32.22 3bx4 s VAL 93 CO 0.27 0.14 0.00 -0.24 0.00 0.00 0.00 175.10 175.27 3bx4 n SER 94 N 4.60 0.00 -4.68 3.32 2.88 -1.26 -5.01 113.62 113.47 3bx4 n SER 94 Ca 0.01 0.00 -0.44 0.00 -1.33 0.00 0.00 58.87 57.11 3bx4 n SER 94 Cb 0.50 0.00 -0.02 0.00 -0.75 0.00 0.00 64.21 63.94 3bx4 n SER 94 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 3bx4 n TYR 95 N -2.15 2.13 -3.58 0.66 4.19 -1.26 -5.00 117.16 112.15 3bx4 n TYR 95 Ca 0.00 0.52 -0.16 0.00 3.31 0.00 0.00 57.90 61.56 3bx4 n TYR 95 Cb 0.00 -2.42 -0.07 0.00 0.49 0.00 0.00 39.34 37.34 3bx4 n TYR 95 CO 0.00 0.00 0.00 -1.83 0.91 0.00 0.00 176.86 175.94 3bx4 s GLU 96 N -1.23 0.94 -0.70 2.98 -1.05 -1.26 -5.10 118.70 113.28 3bx4 s GLU 96 Ca 0.61 0.36 0.02 0.00 -0.15 0.00 0.00 54.97 55.81 3bx4 s GLU 96 Cb -0.62 0.44 0.17 0.00 -0.44 0.00 0.00 34.13 33.69 3bx4 s GLU 96 CO 0.57 -0.25 0.50 1.21 0.95 0.00 0.00 175.26 178.24 3bx4 s ASN 97 N -0.84 5.06 -0.20 0.83 3.84 -1.26 -4.86 114.94 117.51 3bx4 s ASN 97 Ca -0.09 -3.49 0.16 0.00 0.21 0.00 0.00 52.86 49.65 3bx4 s ASN 97 Cb -0.02 -1.74 0.65 0.00 -0.55 0.00 0.00 41.25 39.59 3bx4 s ASN 97 CO 0.07 -0.18 1.55 0.18 -2.79 0.00 0.00 177.10 175.93 3bx4 n LEU 98 N 2.53 4.61 -0.30 3.21 4.77 -1.26 -4.73 117.00 125.83 3bx4 n LEU 98 Ca 0.15 -2.96 0.06 0.00 -0.03 0.00 0.00 56.01 53.24 3bx4 n LEU 98 Cb 0.35 -0.60 0.22 0.00 -2.33 0.00 0.00 43.42 41.06 3bx4 n LEU 98 CO 0.32 0.66 1.13 0.40 -1.33 0.00 0.00 177.39 178.57 3bx4 h ILE 99 N 2.71 0.79 -0.45 -0.08 2.04 -2.05 -2.75 117.51 117.72 3bx4 h ILE 99 Ca 0.00 -0.24 0.00 0.00 1.00 0.00 0.00 64.86 65.62 3bx4 h ILE 99 Cb 1.64 0.02 0.00 0.00 -0.74 0.00 0.00 36.82 37.74 3bx4 h ILE 99 CO 0.32 0.13 0.00 0.47 0.00 0.00 0.00 178.15 179.07 3bx4 n ASP 100 N -4.81 4.18 -4.43 1.72 8.00 -1.26 -4.92 116.55 115.03 3bx4 n ASP 100 Ca 0.17 -2.59 -0.33 0.00 0.71 0.00 0.00 54.79 52.75 3bx4 n ASP 100 Cb 0.39 -0.50 -0.14 0.00 -0.02 0.00 0.00 41.12 40.86 3bx4 n ASP 100 CO 0.00 0.00 0.00 -0.22 -0.39 0.00 0.00 177.20 176.59 3bx4 s LEU 101 N -2.07 2.80 -0.09 0.64 2.96 -1.04 -5.11 118.68 116.76 3bx4 s LEU 101 Ca 0.43 -0.24 -0.09 0.00 -0.22 0.00 0.00 54.13 54.00 3bx4 s LEU 101 Cb 0.30 -1.61 -0.04 0.00 0.50 0.00 0.00 46.19 45.33 3bx4 s LEU 101 CO 0.17 0.24 0.21 -1.00 -1.32 0.00 0.00 176.35 174.64 3bx4 s HIS 102 N -0.08 3.63 0.69 5.38 3.76 -1.26 -4.99 115.29 122.41 3bx4 s HIS 102 Ca -0.02 0.64 -0.11 0.00 -0.15 0.00 0.00 55.06 55.42 3bx4 s HIS 102 Cb -0.14 -2.03 0.00 0.00 1.11 0.00 0.00 32.58 31.52 3bx4 s HIS 102 CO 0.04 0.70 1.07 -0.08 -0.85 0.00 0.00 174.74 175.61 3bx4 s THR 103 N -0.99 3.97 -0.58 1.30 -1.32 -1.26 -5.00 115.64 111.76 3bx4 s THR 103 Ca 0.17 0.64 0.06 0.00 -1.21 0.00 0.00 61.69 61.34 3bx4 s THR 103 Cb -0.13 -3.54 0.20 0.00 -1.51 0.00 0.00 72.50 67.53 3bx4 s THR 103 CO 0.06 -0.84 0.54 0.29 -2.21 0.00 0.00 174.62 172.46 3bx4 n LYS 104 N -3.01 1.51 -0.31 7.08 5.02 -1.26 -4.26 118.16 122.92 3bx4 n LYS 104 Ca 0.07 -4.07 0.08 0.00 -2.02 0.00 0.00 58.31 52.36 3bx4 n LYS 104 Cb 0.55 -1.99 0.21 0.00 -0.02 0.00 0.00 35.03 33.78 3bx4 n LYS 104 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 3bx4 n LYS 105 N 1.76 2.63 -4.17 1.97 5.02 -1.13 -4.15 118.16 120.09 3bx4 n LYS 105 Ca 0.25 -2.59 -0.18 0.00 -2.02 0.00 0.00 58.31 53.77 3bx4 n LYS 105 Cb 0.42 -1.64 -0.12 0.00 -0.02 0.00 0.00 35.03 33.67 3bx4 n LYS 105 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3bx4 s GLY 107 N -1.67 2.01 0.08 0.00 0.00 0.10 -0.06 107.32 107.78 3bx4 s GLY 107 Ca -0.03 -0.73 0.01 0.00 0.00 0.00 0.00 44.72 43.98 3bx4 s GLY 107 CO 0.02 -0.48 -0.06 0.00 0.00 0.00 0.00 173.10 172.58 3bx4 s ALA 108 N -0.97 0.78 0.11 3.20 0.00 0.34 -2.27 121.76 122.94 3bx4 s ALA 108 Ca 0.15 -1.21 -0.00 0.00 0.00 0.00 0.00 51.96 50.89 3bx4 s ALA 108 Cb -0.12 0.17 -0.04 0.00 0.00 0.00 0.00 23.12 23.13 3bx4 s ALA 108 CO 0.04 -0.24 0.28 -0.51 0.00 0.00 0.00 175.76 175.33 3bx4 s LEU 109 N -2.77 4.32 -0.01 0.00 1.43 0.55 -1.10 118.68 121.10 3bx4 s LEU 109 Ca 0.07 0.33 0.03 0.00 -1.03 0.00 0.00 54.13 53.52 3bx4 s LEU 109 Cb 0.03 -3.05 -0.01 0.00 0.03 0.00 0.00 46.19 43.20 3bx4 s LEU 109 CO -0.05 0.09 -0.09 -0.70 0.23 0.00 0.00 176.35 175.83 3bx4 s GLU 110 N -2.81 0.78 0.13 1.70 2.12 -1.26 -0.94 118.70 118.42 3bx4 s GLU 110 Ca 0.37 -0.33 -0.19 0.00 0.36 0.00 0.00 54.97 55.18 3bx4 s GLU 110 Cb -0.12 -0.75 -0.03 0.00 0.26 0.00 0.00 34.13 33.49 3bx4 s GLU 110 CO 0.28 0.19 1.78 -0.22 -0.54 0.00 0.00 175.26 176.74 3bx4 h LYS 111 N 5.98 0.29 -0.94 4.30 3.64 -1.32 0.19 116.57 128.71 3bx4 h LYS 111 Ca -0.31 -0.02 0.27 0.00 -1.27 0.00 0.00 60.65 59.32 3bx4 h LYS 111 Cb 1.18 -0.07 -0.04 0.00 -0.41 0.00 0.00 32.23 32.89 3bx4 h LYS 111 CO 0.49 0.19 0.71 -0.07 -2.27 0.00 0.00 179.45 178.50 3bx4 h LEU 112 N 0.30 0.00 -3.31 5.20 3.38 -1.96 0.13 115.31 119.05 3bx4 h LEU 112 Ca 0.10 0.00 -0.10 0.00 0.09 0.00 0.00 57.88 57.97 3bx4 h LEU 112 Cb 0.00 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 40.69 3bx4 h LEU 112 CO -0.05 0.00 -0.02 0.35 0.09 0.00 0.00 178.44 178.81 3bx4 n THR 113 N -4.16 2.43 -1.48 0.22 -2.24 -0.92 -4.95 114.28 103.17 3bx4 n THR 113 Ca 0.20 -2.32 -0.08 0.00 -2.27 0.00 0.00 64.05 59.57 3bx4 n THR 113 Cb 1.03 -0.29 -0.03 0.00 -2.10 0.00 0.00 70.33 68.94 3bx4 n THR 113 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3bx4 n GLY 114 N -0.87 0.72 3.90 3.38 0.00 0.45 -3.20 105.19 109.56 3bx4 n GLY 114 Ca 0.28 -0.66 -0.29 0.00 0.00 0.00 0.00 46.02 45.35 3bx4 n GLY 114 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3bx4 n PHE 115 N -3.12 -2.20 0.02 1.61 3.01 0.01 -4.86 117.46 111.93 3bx4 n PHE 115 Ca -0.08 0.89 -0.00 0.00 1.01 0.00 0.00 57.45 59.26 3bx4 n PHE 115 Cb 0.34 -3.99 -0.00 0.00 -0.01 0.00 0.00 39.48 35.82 3bx4 n PHE 115 CO 0.00 0.00 0.00 -2.13 1.01 0.00 0.00 176.76 175.64 3bx4 n ARG 116 N -4.60 0.01 -2.24 -1.08 0.63 -1.19 -4.12 116.66 104.06 3bx4 n ARG 116 Ca -0.02 0.00 -0.40 0.00 -0.92 0.00 0.00 57.85 56.51 3bx4 n ARG 116 Cb 0.55 -0.51 -0.03 0.00 0.45 0.00 0.00 32.46 32.93 3bx4 n ARG 116 CO 0.00 0.00 0.00 0.15 -2.51 0.00 0.00 177.63 175.27 3bx4 s LYS 117 N -2.01 4.43 0.15 -0.14 1.02 -1.26 -4.98 119.74 116.96 3bx4 s LYS 117 Ca -0.00 2.06 -0.27 0.00 0.02 0.00 0.00 55.97 57.78 3bx4 s LYS 117 Cb 0.00 -3.09 -0.07 0.00 -0.52 0.00 0.00 37.83 34.15 3bx4 s LYS 117 CO 0.00 -0.07 0.85 -1.58 -0.92 0.00 0.00 175.35 173.64 3bx4 s TRP 118 N -1.16 3.88 0.02 3.18 0.51 -1.26 -4.23 118.94 119.88 3bx4 s TRP 118 Ca 0.48 1.71 0.04 0.00 -2.12 0.00 0.00 56.10 56.21 3bx4 s TRP 118 Cb -0.37 -2.89 -0.02 0.00 -0.81 0.00 0.00 33.47 29.39 3bx4 s TRP 118 CO 0.48 0.40 -0.13 0.14 -0.51 0.00 0.00 176.95 177.34 3bx4 s VAL 119 N -0.76 1.02 0.22 4.03 -7.23 -0.26 -4.97 120.40 112.45 3bx4 s VAL 119 Ca 0.40 -0.84 -0.19 0.00 -1.81 0.00 0.00 61.98 59.54 3bx4 s VAL 119 Cb -0.23 -0.91 -0.08 0.00 0.56 0.00 0.00 36.38 35.71 3bx4 s VAL 119 CO 0.28 0.07 0.71 0.54 -0.31 0.00 0.00 175.10 176.39 3bx4 s ASN 120 N -0.87 7.03 0.30 4.85 4.22 -1.26 -0.51 114.94 128.70 3bx4 s ASN 120 Ca 0.02 1.38 -0.11 0.00 -2.14 0.00 0.00 52.86 52.01 3bx4 s ASN 120 Cb -0.07 -2.41 0.01 0.00 1.28 0.00 0.00 41.25 40.07 3bx4 s ASN 120 CO 0.01 0.03 0.55 -0.47 -2.04 0.00 0.00 177.10 175.18 3bx4 s TYR 121 N -1.54 0.48 -0.32 1.54 6.14 0.91 -4.92 117.35 119.64 3bx4 s TYR 121 Ca 0.43 -0.87 -0.29 0.00 0.64 0.00 0.00 57.07 56.98 3bx4 s TYR 121 Cb -0.16 0.27 0.01 0.00 0.42 0.00 0.00 41.96 42.50 3bx4 s TYR 121 CO 0.21 -1.16 1.10 0.71 0.64 0.00 0.00 175.55 177.05 3bx4 s TYR 122 N -3.42 3.09 0.52 4.97 2.02 -1.26 -2.80 117.35 120.47 3bx4 s TYR 122 Ca 0.23 1.15 0.23 0.00 -0.37 0.00 0.00 57.07 58.31 3bx4 s TYR 122 Cb -0.02 -3.72 1.34 0.00 -0.40 0.00 0.00 41.96 39.16 3bx4 s TYR 122 CO 0.13 -0.90 2.00 0.00 -1.57 0.00 0.00 175.55 175.21 3bx4 n GLU 124 N -4.40 1.88 -2.67 0.00 -0.58 -1.26 -1.43 120.64 112.17 3bx4 n GLU 124 Ca 0.09 -1.33 -0.37 0.00 -0.42 0.00 0.00 57.16 55.14 3bx4 n GLU 124 Cb 0.54 -1.40 -0.05 0.00 -0.57 0.00 0.00 31.44 29.96 3bx4 n GLU 124 CO 0.00 0.00 0.00 -0.65 -0.48 0.00 0.00 177.13 176.00 3bx4 s GLN 125 N -1.70 4.38 -0.30 3.49 -1.52 -0.68 -4.75 119.66 118.58 3bx4 s GLN 125 Ca 0.32 1.41 -0.12 0.00 -1.95 0.00 0.00 55.36 55.02 3bx4 s GLN 125 Cb 0.18 -2.65 -0.04 0.00 -0.22 0.00 0.00 33.01 30.28 3bx4 s GLN 125 CO 0.26 0.07 0.23 -1.64 -0.25 0.00 0.00 175.29 173.96 3bx4 s MET 126 N -2.32 3.82 0.07 2.91 -1.94 -1.26 -3.99 119.30 116.59 3bx4 s MET 126 Ca 0.54 -0.38 -0.11 0.00 -1.71 0.00 0.00 55.69 54.04 3bx4 s MET 126 Cb -0.20 -3.71 0.01 0.00 2.01 0.00 0.00 34.83 32.95 3bx4 s MET 126 CO 0.25 -0.28 0.24 -1.01 -0.01 0.00 0.00 175.02 174.22 3bx4 s HIS 127 N 1.79 0.02 1.19 -0.03 3.76 -0.16 -4.58 115.29 117.29 3bx4 s HIS 127 Ca 0.08 -0.32 -0.14 0.00 -0.15 0.00 0.00 55.06 54.53 3bx4 s HIS 127 Cb -0.16 0.02 0.27 0.00 1.11 0.00 0.00 32.58 33.82 3bx4 s HIS 127 CO 0.11 -0.53 0.81 0.00 -0.85 0.00 0.00 174.74 174.28 3bx4 n ALA 128 N 0.25 -3.36 -3.52 -1.40 0.00 -1.26 -1.36 120.51 109.85 3bx4 n ALA 128 Ca -0.17 -1.27 -0.10 0.00 0.00 0.00 0.00 53.44 51.89 3bx4 n ALA 128 Cb 0.61 -1.89 -0.02 0.00 0.00 0.00 0.00 19.45 18.15 3bx4 n ALA 128 CO 0.00 0.00 0.00 -0.59 0.00 0.00 0.00 177.50 176.91 3bx4 s PHE 129 N -2.35 -0.40 -0.06 0.00 -0.12 -0.95 -1.08 117.98 113.03 3bx4 s PHE 129 Ca 0.66 0.10 0.04 0.00 -0.05 0.00 0.00 56.93 57.69 3bx4 s PHE 129 Cb -0.23 0.58 -0.00 0.00 -0.63 0.00 0.00 43.02 42.74 3bx4 s PHE 129 CO 0.66 -0.96 -0.19 0.08 -0.05 0.00 0.00 175.22 174.76 3bx4 s VAL 130 N -3.81 1.57 0.09 -2.49 1.01 -0.96 -0.93 120.40 114.88 3bx4 s VAL 130 Ca 0.05 -0.78 0.01 0.00 0.00 0.00 0.00 61.98 61.26 3bx4 s VAL 130 Cb -0.02 -1.36 -0.04 0.00 0.00 0.00 0.00 36.38 34.96 3bx4 s VAL 130 CO -0.07 0.45 0.20 0.00 0.00 0.00 0.00 175.10 175.68 3bx4 s LYS 132 N -2.68 0.63 0.11 0.00 2.20 0.01 -1.72 119.74 118.30 3bx4 s LYS 132 Ca 0.34 -0.20 -0.02 0.00 -0.36 0.00 0.00 55.97 55.73 3bx4 s LYS 132 Cb -0.12 -0.62 -0.04 0.00 -1.51 0.00 0.00 37.83 35.54 3bx4 s LYS 132 CO 0.27 0.08 0.05 -0.48 -0.36 0.00 0.00 175.35 174.91 3bx4 s LEU 133 N 0.15 1.90 -0.21 5.43 0.05 0.35 -2.21 118.68 124.14 3bx4 s LEU 133 Ca -0.02 -1.12 -0.18 0.00 0.05 0.00 0.00 54.13 52.86 3bx4 s LEU 133 Cb -0.06 0.35 -0.03 0.00 -2.05 0.00 0.00 46.19 44.39 3bx4 s LEU 133 CO -0.00 -0.71 0.51 -0.76 -0.55 0.00 0.00 176.35 174.84 3bx4 s LEU 134 N -3.00 4.13 0.00 1.48 1.43 -1.26 -0.66 118.68 120.79 3bx4 s LEU 134 Ca 0.19 0.63 0.27 0.00 -1.03 0.00 0.00 54.13 54.18 3bx4 s LEU 134 Cb 0.07 -2.68 1.61 0.00 0.03 0.00 0.00 46.19 45.22 3bx4 s LEU 134 CO -0.02 -0.20 1.95 -0.81 0.23 0.00 0.00 176.35 177.51