#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kx4 s VAL 21 N 0.00 2.20 -0.27 3.15 0.11 -1.26 -5.00 120.40 119.34 1kx4 s VAL 21 Ca 0.00 0.19 -0.11 0.00 -2.93 0.00 0.00 61.98 59.14 1kx4 s VAL 21 Cb 0.00 -3.12 -0.05 0.00 -1.53 0.00 0.00 36.38 31.68 1kx4 s VAL 21 CO 0.00 0.04 0.18 -0.76 -3.33 0.00 0.00 175.10 171.23 1kx4 s LEU 22 N -2.18 4.02 0.01 2.54 1.43 -1.26 -5.09 118.68 118.16 1kx4 s LEU 22 Ca 0.54 0.02 -0.02 0.00 -1.03 0.00 0.00 54.13 53.64 1kx4 s LEU 22 Cb -0.44 -2.11 -0.01 0.00 0.03 0.00 0.00 46.19 43.66 1kx4 s LEU 22 CO 0.59 -0.01 0.02 -0.13 0.23 0.00 0.00 176.35 177.05 1kx4 s ARG 23 N 1.54 0.34 -1.28 1.70 0.52 -1.26 -4.91 118.95 115.60 1kx4 s ARG 23 Ca 0.07 -0.51 0.00 0.00 -0.52 0.00 0.00 55.73 54.77 1kx4 s ARG 23 Cb -0.15 0.13 0.00 0.00 0.52 0.00 0.00 34.95 35.45 1kx4 s ARG 23 CO 0.09 -0.06 0.00 -3.47 0.02 0.00 0.00 175.30 171.87 1kx4 n ASP 24 N 1.65 -4.05 0.03 0.23 2.03 -1.26 -4.84 116.55 110.34 1kx4 n ASP 24 Ca -0.23 0.22 0.08 0.00 0.52 0.00 0.00 54.79 55.38 1kx4 n ASP 24 Cb 0.55 -3.53 0.33 0.00 -0.72 0.00 0.00 41.12 37.76 1kx4 n ASP 24 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 1kx4 n ASN 25 N -1.41 0.16 0.08 1.67 3.02 -1.26 -1.91 115.26 115.61 1kx4 n ASN 25 Ca -0.16 0.54 0.07 0.00 -0.03 0.00 0.00 54.58 55.01 1kx4 n ASN 25 Cb 0.57 -0.57 0.34 0.00 -0.61 0.00 0.00 39.78 39.50 1kx4 n ASN 25 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1kx4 n ILE 26 N -1.68 1.28 0.12 2.41 0.13 -1.26 -0.71 119.36 119.65 1kx4 n ILE 26 Ca 0.03 0.47 0.00 0.00 -1.10 0.00 0.00 62.75 62.15 1kx4 n ILE 26 Cb 0.17 -1.41 -0.01 0.00 -0.84 0.00 0.00 39.64 37.55 1kx4 n ILE 26 CO 0.00 0.00 0.00 1.56 2.80 0.00 0.00 176.55 180.91 1kx4 h GLN 27 N 0.00 0.00 -0.13 9.51 1.08 -1.77 -3.07 115.11 120.73 1kx4 h GLN 27 Ca 0.00 0.00 0.04 0.00 -1.45 0.00 0.00 58.65 57.24 1kx4 h GLN 27 Cb 0.12 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.55 1kx4 h GLN 27 CO 0.00 0.62 0.22 0.78 -0.95 0.00 0.00 178.83 179.50 1kx4 h GLY 28 N 3.38 0.00 -7.67 3.46 0.00 -1.11 -3.18 103.07 97.95 1kx4 h GLY 28 Ca -0.01 0.00 -0.68 0.00 0.00 0.00 0.00 47.33 46.64 1kx4 h GLY 28 CO 0.08 0.00 2.28 1.39 0.00 0.00 0.00 176.54 180.29 1kx4 n ILE 29 N -3.48 3.91 -0.87 2.60 2.08 -1.16 -4.96 119.36 117.48 1kx4 n ILE 29 Ca 0.00 -4.01 -0.29 0.00 0.56 0.00 0.00 62.75 59.01 1kx4 n ILE 29 Cb 0.32 -2.38 0.19 0.00 -0.75 0.00 0.00 39.64 37.01 1kx4 n ILE 29 CO 0.00 0.00 0.00 0.42 0.56 0.00 0.00 176.55 177.53 1kx4 s THR 30 N 4.06 2.29 0.10 1.39 -4.23 -1.20 -4.82 115.64 113.22 1kx4 s THR 30 Ca 0.53 0.09 -0.25 0.00 -1.18 0.00 0.00 61.69 60.88 1kx4 s THR 30 Cb 0.05 -2.33 -0.11 0.00 1.34 0.00 0.00 72.50 71.45 1kx4 s THR 30 CO 0.06 -0.12 1.68 0.50 -0.54 0.00 0.00 174.62 176.20 1kx4 h LYS 31 N -2.01 -0.28 -0.88 3.99 3.64 -1.93 -1.72 116.57 117.39 1kx4 h LYS 31 Ca -0.52 0.02 0.04 0.00 -1.27 0.00 0.00 60.65 58.92 1kx4 h LYS 31 Cb 1.30 0.06 -0.05 0.00 -0.41 0.00 0.00 32.23 33.13 1kx4 h LYS 31 CO 0.50 -0.19 0.57 -1.00 -2.27 0.00 0.00 179.45 177.07 1kx4 h PRO 32 N -0.29 1.04 -0.72 1.90 0.13 -1.99 -0.20 132.00 131.87 1kx4 h PRO 32 Ca 0.02 -0.06 -0.05 0.00 -0.87 0.00 0.00 66.00 65.03 1kx4 h PRO 32 Cb 0.30 -0.23 -0.03 0.00 0.13 0.00 0.00 31.00 31.17 1kx4 h PRO 32 CO -0.07 0.69 0.24 0.00 -0.23 0.00 0.00 178.00 178.63 1kx4 h ALA 33 N 1.50 1.06 -0.06 -0.56 0.00 -1.85 -0.40 119.26 118.94 1kx4 h ALA 33 Ca 0.35 -0.21 -0.12 0.00 0.00 0.00 0.00 54.91 54.94 1kx4 h ALA 33 Cb 0.06 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.56 1kx4 h ALA 33 CO -0.11 0.64 -0.49 0.82 0.00 0.00 0.00 179.25 180.11 1kx4 h ILE 34 N 1.06 1.35 -0.16 0.00 2.04 -0.69 -2.66 117.51 118.46 1kx4 h ILE 34 Ca 0.24 -1.71 -0.02 0.00 1.00 0.00 0.00 64.86 64.36 1kx4 h ILE 34 Cb 0.28 1.85 -0.01 0.00 -0.74 0.00 0.00 36.82 38.20 1kx4 h ILE 34 CO -0.01 0.50 0.01 -0.09 0.00 0.00 0.00 178.15 178.56 1kx4 h ARG 35 N 0.12 0.27 -0.52 2.37 2.43 -0.48 -1.90 114.38 116.67 1kx4 h ARG 35 Ca 0.00 -0.08 0.06 0.00 -0.81 0.00 0.00 59.98 59.15 1kx4 h ARG 35 Cb 0.91 -0.03 -0.05 0.00 -0.42 0.00 0.00 29.97 30.38 1kx4 h ARG 35 CO 0.07 0.48 0.22 0.00 -1.51 0.00 0.00 179.97 179.23 1kx4 h ARG 36 N 0.03 0.41 -0.62 0.20 3.08 -0.96 -1.25 114.38 115.28 1kx4 h ARG 36 Ca 0.05 -0.02 0.07 0.00 0.07 0.00 0.00 59.98 60.14 1kx4 h ARG 36 Cb 0.35 -0.09 -0.06 0.00 0.08 0.00 0.00 29.97 30.25 1kx4 h ARG 36 CO 0.01 0.27 0.30 -0.07 -1.07 0.00 0.00 179.97 179.41 1kx4 h LEU 37 N 0.42 0.39 -1.71 3.04 3.38 -1.29 -0.58 115.31 118.96 1kx4 h LEU 37 Ca 0.24 0.05 -0.04 0.00 0.09 0.00 0.00 57.88 58.22 1kx4 h LEU 37 Cb 0.22 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 40.95 1kx4 h LEU 37 CO -0.22 0.25 -0.18 0.00 0.09 0.00 0.00 178.44 178.38 1kx4 h ALA 38 N 1.37 1.39 0.13 1.53 0.00 -0.51 -1.92 119.26 121.24 1kx4 h ALA 38 Ca 0.29 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 1kx4 h ALA 38 Cb 0.27 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.03 1kx4 h ALA 38 CO -0.23 0.22 -0.06 0.00 0.00 0.00 0.00 179.25 179.18 1kx4 h ARG 39 N 0.00 -0.17 -0.59 0.00 2.47 -0.01 0.47 114.38 116.55 1kx4 h ARG 39 Ca -0.00 0.01 0.16 0.00 -1.26 0.00 0.00 59.98 58.89 1kx4 h ARG 39 Cb 0.40 0.04 -0.03 0.00 -1.65 0.00 0.00 29.97 28.73 1kx4 h ARG 39 CO 0.02 0.29 0.42 -0.09 0.56 0.00 0.00 179.97 181.17 1kx4 h ARG 40 N -0.74 0.05 -0.20 0.04 2.43 -1.16 1.18 114.38 115.97 1kx4 h ARG 40 Ca -0.02 -0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.15 1kx4 h ARG 40 Cb 0.53 -0.01 0.00 0.00 -0.42 0.00 0.00 29.97 30.07 1kx4 h ARG 40 CO 0.03 0.03 0.00 0.41 -1.51 0.00 0.00 179.97 178.93 1kx4 n GLY 41 N -1.64 -0.00 2.08 2.80 0.00 -0.74 -4.91 105.19 102.79 1kx4 n GLY 41 Ca 0.11 -0.25 0.00 0.00 0.00 0.00 0.00 46.02 45.88 1kx4 n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1kx4 n GLY 42 N 0.88 0.47 3.72 -0.02 0.00 0.41 -5.03 105.19 105.62 1kx4 n GLY 42 Ca 0.09 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.69 1kx4 n GLY 42 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1kx4 s VAL 43 N -1.95 4.72 -0.18 1.61 1.01 0.16 -4.96 120.40 120.82 1kx4 s VAL 43 Ca 0.00 2.06 0.16 0.00 0.00 0.00 0.00 61.98 64.20 1kx4 s VAL 43 Cb 0.00 -4.32 -0.23 0.00 0.00 0.00 0.00 36.38 31.83 1kx4 s VAL 43 CO 0.00 0.22 0.07 1.17 0.00 0.00 0.00 175.10 176.56 1kx4 n LYS 44 N 3.48 0.98 -4.03 2.72 4.81 -1.26 -4.28 118.16 120.57 1kx4 n LYS 44 Ca 0.05 -0.01 -0.21 0.00 -0.87 0.00 0.00 58.31 57.27 1kx4 n LYS 44 Cb 0.50 -1.47 -0.17 0.00 0.02 0.00 0.00 35.03 33.91 1kx4 n LYS 44 CO 0.00 0.00 0.00 0.50 1.17 0.00 0.00 177.40 179.07 1kx4 s ARG 45 N -2.47 0.75 -0.12 1.64 3.52 -1.26 -5.14 118.95 115.87 1kx4 s ARG 45 Ca -0.09 -0.04 0.02 0.00 -0.13 0.00 0.00 55.73 55.48 1kx4 s ARG 45 Cb 0.06 -0.87 -0.01 0.00 -1.56 0.00 0.00 34.95 32.57 1kx4 s ARG 45 CO 0.76 -0.15 -0.18 0.42 -0.81 0.00 0.00 175.30 175.34 1kx4 s ILE 46 N 1.22 2.60 0.36 4.11 1.01 -1.26 -5.12 121.20 124.13 1kx4 s ILE 46 Ca -0.06 -0.82 -0.25 0.00 0.00 0.00 0.00 60.65 59.52 1kx4 s ILE 46 Cb -0.14 -2.06 -0.09 0.00 0.01 0.00 0.00 42.46 40.18 1kx4 s ILE 46 CO -0.02 0.54 1.03 -0.55 0.00 0.00 0.00 174.94 175.94 1kx4 s SER 47 N 0.43 6.97 0.30 3.58 0.15 -1.26 -4.91 113.70 118.96 1kx4 s SER 47 Ca -0.13 2.03 0.21 0.00 0.70 0.00 0.00 55.95 58.76 1kx4 s SER 47 Cb -0.17 -2.59 1.12 0.00 -1.71 0.00 0.00 66.02 62.67 1kx4 s SER 47 CO 0.06 -0.34 1.65 0.61 1.20 0.00 0.00 173.24 176.41 1kx4 n GLY 48 N 0.52 -0.90 0.11 9.45 0.00 -1.26 -1.13 105.19 111.98 1kx4 n GLY 48 Ca 0.03 0.18 0.14 0.00 0.00 0.00 0.00 46.02 46.37 1kx4 n GLY 48 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1kx4 n LEU 49 N -2.23 0.54 -0.12 0.99 4.77 -1.26 -4.12 117.00 115.56 1kx4 n LEU 49 Ca -0.01 0.00 -0.09 0.00 -0.03 0.00 0.00 56.01 55.88 1kx4 n LEU 49 Cb 0.06 -0.22 0.05 0.00 -2.33 0.00 0.00 43.42 40.98 1kx4 n LEU 49 CO 0.11 0.11 0.70 0.40 -1.33 0.00 0.00 177.39 177.37 1kx4 h ILE 50 N 0.55 1.27 -0.87 -0.08 1.08 -1.50 -3.19 117.51 114.76 1kx4 h ILE 50 Ca 0.00 -1.34 0.06 0.00 -0.39 0.00 0.00 64.86 63.19 1kx4 h ILE 50 Cb 0.43 1.14 -0.06 0.00 -3.07 0.00 0.00 36.82 35.26 1kx4 h ILE 50 CO 0.00 0.46 0.55 1.88 -0.69 0.00 0.00 178.15 180.34 1kx4 h TYR 51 N 0.77 1.01 0.01 1.37 0.05 -1.77 0.13 116.97 118.54 1kx4 h TYR 51 Ca 0.11 0.03 -0.19 0.00 0.05 0.00 0.00 58.73 58.72 1kx4 h TYR 51 Cb 0.74 -0.33 -0.02 0.00 1.01 0.00 0.00 36.73 38.14 1kx4 h TYR 51 CO 0.04 0.52 -0.88 0.93 -1.05 0.00 0.00 178.16 177.73 1kx4 h GLU 52 N 1.00 0.13 -0.68 4.88 4.39 -1.85 -2.00 114.58 120.45 1kx4 h GLU 52 Ca 0.38 -0.15 -0.06 0.00 0.34 0.00 0.00 59.36 59.87 1kx4 h GLU 52 Cb 0.16 0.05 -0.03 0.00 -0.10 0.00 0.00 28.75 28.83 1kx4 h GLU 52 CO -0.17 0.92 0.20 1.49 -1.16 0.00 0.00 179.01 180.29 1kx4 h GLU 53 N 0.07 1.06 -0.29 2.33 4.57 -1.31 -1.95 114.58 119.06 1kx4 h GLU 53 Ca -0.04 -0.24 -0.08 0.00 -1.18 0.00 0.00 59.36 57.82 1kx4 h GLU 53 Cb 1.52 -0.15 -0.01 0.00 -0.16 0.00 0.00 28.75 29.95 1kx4 h GLU 53 CO 0.13 0.93 -0.15 1.15 -1.18 0.00 0.00 179.01 179.89 1kx4 h THR 54 N 1.00 1.30 -0.95 0.32 2.02 -0.69 -2.02 112.91 113.88 1kx4 h THR 54 Ca 0.22 -1.26 0.06 0.00 0.77 0.00 0.00 66.41 66.20 1kx4 h THR 54 Cb 0.32 1.50 -0.06 0.00 -1.74 0.00 0.00 68.15 68.17 1kx4 h THR 54 CO -0.00 0.40 0.62 0.03 0.37 0.00 0.00 175.52 176.93 1kx4 h ARG 55 N 0.36 1.08 0.11 6.66 3.08 -1.22 0.30 114.38 124.74 1kx4 h ARG 55 Ca 0.06 -0.06 -0.01 0.00 0.07 0.00 0.00 59.98 60.04 1kx4 h ARG 55 Cb 0.68 -0.24 0.00 0.00 0.08 0.00 0.00 29.97 30.48 1kx4 h ARG 55 CO 0.04 0.71 -0.05 0.78 -1.07 0.00 0.00 179.97 180.38 1kx4 h GLY 56 N 1.11 -0.16 0.96 0.04 0.00 -1.22 -1.04 103.07 102.77 1kx4 h GLY 56 Ca 0.40 0.06 0.01 0.00 0.00 0.00 0.00 47.33 47.80 1kx4 h GLY 56 CO -0.15 -0.06 0.31 -2.08 0.00 0.00 0.00 176.54 174.56 1kx4 h VAL 57 N -0.36 1.10 -0.82 4.60 2.07 -0.75 -1.56 116.25 120.53 1kx4 h VAL 57 Ca -0.02 -0.22 -0.01 0.00 0.82 0.00 0.00 66.70 67.28 1kx4 h VAL 57 Cb 0.30 0.41 -0.04 0.00 -1.52 0.00 0.00 31.29 30.44 1kx4 h VAL 57 CO 0.03 0.12 0.47 0.25 0.02 0.00 0.00 177.57 178.45 1kx4 h LEU 58 N 0.63 1.01 -0.29 2.57 5.85 -0.39 -1.45 115.31 123.24 1kx4 h LEU 58 Ca 0.18 -0.08 0.00 0.00 0.84 0.00 0.00 57.88 58.82 1kx4 h LEU 58 Cb -0.05 -0.26 -0.01 0.00 0.37 0.00 0.00 40.66 40.72 1kx4 h LEU 58 CO -0.05 0.80 0.19 0.50 -0.34 0.00 0.00 178.44 179.53 1kx4 h LYS 59 N 1.13 0.38 -0.83 1.25 3.64 -0.68 0.76 116.57 122.23 1kx4 h LYS 59 Ca 0.29 -0.03 -0.02 0.00 -1.27 0.00 0.00 60.65 59.63 1kx4 h LYS 59 Cb -0.00 -0.08 -0.04 0.00 -0.41 0.00 0.00 32.23 31.69 1kx4 h LYS 59 CO -0.05 0.26 0.45 0.28 -2.27 0.00 0.00 179.45 178.12 1kx4 h VAL 60 N 0.38 1.24 0.00 2.00 2.07 -1.08 -0.43 116.25 120.43 1kx4 h VAL 60 Ca 0.10 -0.60 -0.00 0.00 0.82 0.00 0.00 66.70 67.02 1kx4 h VAL 60 Cb -0.03 0.13 0.00 0.00 -1.52 0.00 0.00 31.29 29.87 1kx4 h VAL 60 CO -0.02 0.27 -0.00 0.15 0.02 0.00 0.00 177.57 177.99 1kx4 h PHE 61 N 1.15 -0.01 -0.10 1.57 3.57 -0.40 -1.83 116.94 120.90 1kx4 h PHE 61 Ca 0.29 -0.00 -0.07 0.00 3.53 0.00 0.00 57.97 61.72 1kx4 h PHE 61 Cb 0.03 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 38.76 1kx4 h PHE 61 CO 0.01 0.18 -0.26 -0.07 -2.23 0.00 0.00 178.31 175.94 1kx4 h LEU 62 N -0.20 0.18 -0.13 0.59 3.38 -0.72 -2.21 115.31 116.21 1kx4 h LEU 62 Ca -0.00 -0.05 -0.01 0.00 0.09 0.00 0.00 57.88 57.91 1kx4 h LEU 62 Cb 0.19 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 40.89 1kx4 h LEU 62 CO 0.00 0.45 0.05 -0.33 0.09 0.00 0.00 178.44 178.70 1kx4 h GLU 63 N 0.17 0.19 -0.43 1.13 5.08 -0.92 0.22 114.58 120.02 1kx4 h GLU 63 Ca 0.03 -0.03 -0.04 0.00 -1.00 0.00 0.00 59.36 58.31 1kx4 h GLU 63 Cb 0.55 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.76 1kx4 h GLU 63 CO 0.04 0.28 0.11 -0.91 -1.00 0.00 0.00 179.01 177.54 1kx4 h ASN 64 N 0.05 0.64 0.03 1.42 2.35 -1.12 -0.10 115.58 118.86 1kx4 h ASN 64 Ca 0.04 -0.22 -0.00 0.00 -0.55 0.00 0.00 56.30 55.57 1kx4 h ASN 64 Cb 0.16 -0.17 0.00 0.00 0.05 0.00 0.00 38.32 38.37 1kx4 h ASN 64 CO -0.00 0.70 -0.02 0.58 -1.65 0.00 0.00 177.43 177.04 1kx4 h VAL 65 N 0.55 1.33 -0.90 2.81 2.07 -1.37 -3.04 116.25 117.69 1kx4 h VAL 65 Ca 0.13 -1.21 0.04 0.00 0.82 0.00 0.00 66.70 66.48 1kx4 h VAL 65 Cb 0.30 2.13 -0.05 0.00 -1.52 0.00 0.00 31.29 32.15 1kx4 h VAL 65 CO -0.00 0.30 0.59 0.40 0.02 0.00 0.00 177.57 178.89 1kx4 h ILE 66 N -0.58 1.15 -0.91 4.57 2.04 -0.58 0.13 117.51 123.33 1kx4 h ILE 66 Ca -0.00 -0.39 0.09 0.00 1.00 0.00 0.00 64.86 65.56 1kx4 h ILE 66 Cb 0.53 -0.08 -0.07 0.00 -0.74 0.00 0.00 36.82 36.46 1kx4 h ILE 66 CO 0.01 0.21 0.55 -0.09 0.00 0.00 0.00 178.15 178.83 1kx4 h ARG 67 N 1.13 0.91 0.05 2.37 2.43 -1.02 0.22 114.38 120.46 1kx4 h ARG 67 Ca 0.36 -0.05 -0.23 0.00 -0.81 0.00 0.00 59.98 59.24 1kx4 h ARG 67 Cb 0.03 -0.20 -0.00 0.00 -0.42 0.00 0.00 29.97 29.37 1kx4 h ARG 67 CO -0.11 0.60 -1.04 -0.44 -1.51 0.00 0.00 179.97 177.47 1kx4 h ASP 68 N 0.94 0.36 -0.32 -3.80 5.19 -1.13 -2.70 116.42 114.96 1kx4 h ASP 68 Ca 0.43 -0.34 -0.01 0.00 -0.62 0.00 0.00 57.03 56.49 1kx4 h ASP 68 Cb 0.33 -0.11 -0.01 0.00 0.18 0.00 0.00 39.33 39.72 1kx4 h ASP 68 CO -0.23 1.19 0.16 0.00 -3.12 0.00 0.00 179.24 177.25 1kx4 h ALA 69 N 0.77 0.41 0.00 3.45 0.00 0.23 -2.40 119.26 121.72 1kx4 h ALA 69 Ca -0.08 -0.08 -0.05 0.00 0.00 0.00 0.00 54.91 54.69 1kx4 h ALA 69 Cb 1.72 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 19.38 1kx4 h ALA 69 CO 0.17 -0.05 -0.23 0.28 0.00 0.00 0.00 179.25 179.42 1kx4 h VAL 70 N 0.38 1.02 -0.12 0.00 2.07 -0.65 -2.28 116.25 116.67 1kx4 h VAL 70 Ca 0.11 -0.82 -0.13 0.00 0.82 0.00 0.00 66.70 66.68 1kx4 h VAL 70 Cb 0.09 1.46 -0.01 0.00 -1.52 0.00 0.00 31.29 31.30 1kx4 h VAL 70 CO -0.02 0.22 -0.51 0.74 0.02 0.00 0.00 177.57 178.03 1kx4 h THR 71 N 0.00 1.34 -0.20 2.57 2.02 -1.11 -0.91 112.91 116.61 1kx4 h THR 71 Ca -0.00 -1.76 -0.16 0.00 0.77 0.00 0.00 66.41 65.26 1kx4 h THR 71 Cb 0.44 1.81 -0.01 0.00 -1.74 0.00 0.00 68.15 68.66 1kx4 h THR 71 CO 0.03 0.53 -0.54 1.88 0.37 0.00 0.00 175.52 177.79 1kx4 h TYR 72 N 0.26 0.74 0.43 3.16 -1.99 -0.96 -2.19 116.97 116.43 1kx4 h TYR 72 Ca 0.01 -0.26 -0.02 0.00 2.00 0.00 0.00 58.73 60.46 1kx4 h TYR 72 Cb 0.99 -0.14 0.00 0.00 2.00 0.00 0.00 36.73 39.58 1kx4 h TYR 72 CO 0.02 1.00 -0.21 1.15 -0.00 0.00 0.00 178.16 180.13 1kx4 h THR 73 N 0.46 0.55 -0.75 -2.88 2.02 -1.24 -1.92 112.91 109.15 1kx4 h THR 73 Ca 0.01 -0.29 0.04 0.00 0.77 0.00 0.00 66.41 66.95 1kx4 h THR 73 Cb 1.08 0.69 -0.04 0.00 -1.74 0.00 0.00 68.15 68.14 1kx4 h THR 73 CO 0.10 0.05 0.49 -0.33 0.37 0.00 0.00 175.52 176.21 1kx4 h GLU 74 N -0.76 0.85 -0.22 6.66 5.08 -1.22 -1.14 114.58 123.84 1kx4 h GLU 74 Ca -0.06 -0.05 -0.12 0.00 -1.00 0.00 0.00 59.36 58.13 1kx4 h GLU 74 Cb 0.53 -0.19 -0.01 0.00 0.50 0.00 0.00 28.75 29.58 1kx4 h GLU 74 CO 0.10 0.56 -0.38 1.25 -1.00 0.00 0.00 179.01 179.54 1kx4 h HIS 75 N 0.88 0.57 0.00 4.33 2.76 -1.30 -1.63 115.15 120.76 1kx4 h HIS 75 Ca 0.31 -0.16 0.00 0.00 -2.20 0.00 0.00 60.37 58.32 1kx4 h HIS 75 Cb 0.12 -0.13 0.00 0.00 1.55 0.00 0.00 27.41 28.95 1kx4 h HIS 75 CO -0.00 0.80 0.00 0.00 -1.30 0.00 0.00 177.93 177.43 1kx4 n ALA 76 N -2.49 2.53 -3.12 5.26 0.00 -0.73 -4.84 120.51 117.11 1kx4 n ALA 76 Ca -0.01 -0.07 -0.23 0.00 0.00 0.00 0.00 53.44 53.13 1kx4 n ALA 76 Cb 0.49 -1.18 0.03 0.00 0.00 0.00 0.00 19.45 18.79 1kx4 n ALA 76 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1kx4 n LYS 77 N -0.68 -4.60 -3.92 0.00 5.02 -0.61 -4.99 118.16 108.38 1kx4 n LYS 77 Ca 0.08 0.80 -0.22 0.00 -2.02 0.00 0.00 58.31 56.95 1kx4 n LYS 77 Cb 0.04 -5.63 -0.05 0.00 -0.02 0.00 0.00 35.03 29.37 1kx4 n LYS 77 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 1kx4 s ARG 78 N -5.80 2.59 0.00 1.97 0.52 -0.51 -5.03 118.95 112.69 1kx4 s ARG 78 Ca 0.33 -1.40 0.04 0.00 -0.52 0.00 0.00 55.73 54.19 1kx4 s ARG 78 Cb -0.16 -2.36 -0.05 0.00 0.52 0.00 0.00 34.95 32.91 1kx4 s ARG 78 CO 0.41 0.10 0.19 1.63 0.02 0.00 0.00 175.30 177.65 1kx4 n LYS 79 N -1.29 5.46 -3.70 3.54 5.02 -1.26 -4.29 118.16 121.63 1kx4 n LYS 79 Ca -0.02 -0.01 -0.39 0.00 -2.02 0.00 0.00 58.31 55.87 1kx4 n LYS 79 Cb 0.60 -0.71 -0.12 0.00 -0.02 0.00 0.00 35.03 34.78 1kx4 n LYS 79 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 1kx4 s THR 80 N -1.39 4.03 0.05 -0.18 2.01 -1.26 -5.06 115.64 113.83 1kx4 s THR 80 Ca 0.02 -1.04 -0.30 0.00 0.31 0.00 0.00 61.69 60.67 1kx4 s THR 80 Cb 0.03 -3.27 -0.08 0.00 0.01 0.00 0.00 72.50 69.20 1kx4 s THR 80 CO 0.18 -0.19 1.69 -0.69 -0.69 0.00 0.00 174.62 174.91 1kx4 s VAL 81 N 1.45 3.11 0.38 3.82 1.01 -1.26 -4.99 120.40 123.93 1kx4 s VAL 81 Ca -0.01 0.47 0.07 0.00 0.00 0.00 0.00 61.98 62.51 1kx4 s VAL 81 Cb -0.19 -3.30 0.00 0.00 0.00 0.00 0.00 36.38 32.89 1kx4 s VAL 81 CO 0.04 -0.01 0.53 0.42 0.00 0.00 0.00 175.10 176.08 1kx4 s THR 82 N 3.05 3.51 0.37 3.92 -4.23 -1.26 -5.00 115.64 116.00 1kx4 s THR 82 Ca 0.75 -0.98 0.04 0.00 -1.18 0.00 0.00 61.69 60.33 1kx4 s THR 82 Cb -0.39 -3.20 0.25 0.00 1.34 0.00 0.00 72.50 70.50 1kx4 s THR 82 CO 0.33 -0.08 2.01 0.00 -0.54 0.00 0.00 174.62 176.34 1kx4 h ALA 83 N 0.73 1.59 -0.17 3.99 0.00 -1.94 -2.12 119.26 121.34 1kx4 h ALA 83 Ca -0.43 -0.06 -0.11 0.00 0.00 0.00 0.00 54.91 54.31 1kx4 h ALA 83 Cb 1.27 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.84 1kx4 h ALA 83 CO 0.49 0.36 -0.36 0.52 0.00 0.00 0.00 179.25 180.26 1kx4 h MET 84 N 0.68 0.37 -0.69 0.00 2.86 -1.95 0.69 114.93 116.88 1kx4 h MET 84 Ca 0.18 -0.16 -0.06 0.00 -2.06 0.00 0.00 59.70 57.59 1kx4 h MET 84 Cb -0.02 -0.01 -0.03 0.00 0.06 0.00 0.00 31.60 31.60 1kx4 h MET 84 CO -0.03 0.68 0.18 -0.44 1.06 0.00 0.00 176.91 178.36 1kx4 h ASP 85 N 0.31 1.04 -0.21 1.22 3.32 -1.73 0.53 116.42 120.90 1kx4 h ASP 85 Ca 0.03 -0.23 -0.03 0.00 0.02 0.00 0.00 57.03 56.83 1kx4 h ASP 85 Cb 0.78 -0.27 -0.01 0.00 0.22 0.00 0.00 39.33 40.05 1kx4 h ASP 85 CO 0.06 0.99 0.01 0.58 -1.72 0.00 0.00 179.24 179.16 1kx4 h VAL 86 N 1.03 1.25 -0.54 -1.35 2.07 -1.20 -0.21 116.25 117.30 1kx4 h VAL 86 Ca 0.22 -0.85 -0.01 0.00 0.82 0.00 0.00 66.70 66.88 1kx4 h VAL 86 Cb 0.35 1.41 -0.03 0.00 -1.52 0.00 0.00 31.29 31.50 1kx4 h VAL 86 CO -0.00 0.26 0.31 0.58 0.02 0.00 0.00 177.57 178.74 1kx4 h VAL 87 N 0.13 1.17 -0.40 2.57 2.07 -0.46 0.91 116.25 122.24 1kx4 h VAL 87 Ca 0.06 -0.42 -0.07 0.00 0.82 0.00 0.00 66.70 67.09 1kx4 h VAL 87 Cb 0.38 0.47 -0.02 0.00 -1.52 0.00 0.00 31.29 30.60 1kx4 h VAL 87 CO 0.01 0.18 -0.05 1.88 0.02 0.00 0.00 177.57 179.62 1kx4 h TYR 88 N 0.72 0.71 -0.08 1.57 0.99 0.12 -1.41 116.97 119.60 1kx4 h TYR 88 Ca 0.19 -0.10 -0.02 0.00 2.00 0.00 0.00 58.73 60.81 1kx4 h TYR 88 Cb 0.02 -0.19 -0.00 0.00 1.00 0.00 0.00 36.73 37.56 1kx4 h TYR 88 CO -0.02 0.70 -0.01 0.00 -0.00 0.00 0.00 178.16 178.83 1kx4 h ALA 89 N 1.33 0.10 -0.79 3.88 0.00 -0.38 -1.92 119.26 121.49 1kx4 h ALA 89 Ca 0.12 -0.20 0.03 0.00 0.00 0.00 0.00 54.91 54.86 1kx4 h ALA 89 Cb 0.46 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 18.18 1kx4 h ALA 89 CO 0.02 -0.19 0.50 -0.07 0.00 0.00 0.00 179.25 179.52 1kx4 h LEU 90 N -0.18 0.84 -0.40 0.00 3.38 -0.71 -1.98 115.31 116.26 1kx4 h LEU 90 Ca 0.02 -0.01 0.01 0.00 0.09 0.00 0.00 57.88 57.99 1kx4 h LEU 90 Cb 0.40 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 40.94 1kx4 h LEU 90 CO 0.01 0.58 0.25 0.50 0.09 0.00 0.00 178.44 179.87 1kx4 h LYS 91 N 0.99 0.50 -0.99 1.13 3.64 -1.17 0.58 116.57 121.25 1kx4 h LYS 91 Ca 0.31 -0.03 0.15 0.00 -1.27 0.00 0.00 60.65 59.81 1kx4 h LYS 91 Cb -0.01 -0.11 -0.09 0.00 -0.41 0.00 0.00 32.23 31.61 1kx4 h LYS 91 CO -0.11 0.33 0.62 0.00 -2.27 0.00 0.00 179.45 178.03 1kx4 h ARG 92 N 0.52 0.83 -0.61 1.90 3.08 -0.63 -0.32 114.38 119.16 1kx4 h ARG 92 Ca 0.15 -0.05 0.00 0.00 0.07 0.00 0.00 59.98 60.15 1kx4 h ARG 92 Cb -0.04 -0.19 0.00 0.00 0.08 0.00 0.00 29.97 29.82 1kx4 h ARG 92 CO -0.05 0.55 0.00 1.04 -1.07 0.00 0.00 179.97 180.45 1kx4 n GLN 93 N -4.67 1.45 -3.22 0.04 1.13 -0.77 -4.85 117.38 106.49 1kx4 n GLN 93 Ca 0.21 -0.44 -0.19 0.00 -1.94 0.00 0.00 57.00 54.64 1kx4 n GLN 93 Cb 0.47 -1.40 0.05 0.00 0.11 0.00 0.00 30.24 29.47 1kx4 n GLN 93 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1kx4 n GLY 94 N 0.33 -0.25 2.36 1.08 0.00 -0.13 -4.95 105.19 103.63 1kx4 n GLY 94 Ca 0.04 0.03 -0.15 0.00 0.00 0.00 0.00 46.02 45.94 1kx4 n GLY 94 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1kx4 n ARG 95 N -3.87 1.03 -1.58 1.61 1.74 0.13 -5.02 116.66 110.69 1kx4 n ARG 95 Ca -0.02 -3.27 -0.47 0.00 -0.77 0.00 0.00 57.85 53.33 1kx4 n ARG 95 Cb 0.56 -1.52 -0.03 0.00 -1.02 0.00 0.00 32.46 30.46 1kx4 n ARG 95 CO 0.00 0.00 0.00 2.41 -1.52 0.00 0.00 177.63 178.52 1kx4 n THR 96 N 0.16 1.50 -5.23 0.55 -1.04 -1.25 -4.30 114.28 104.67 1kx4 n THR 96 Ca 0.19 -0.37 -0.32 0.00 -2.04 0.00 0.00 64.05 61.51 1kx4 n THR 96 Cb 0.71 -0.89 -0.17 0.00 -1.82 0.00 0.00 70.33 68.17 1kx4 n THR 96 CO 0.00 0.00 0.00 -0.22 -0.64 0.00 0.00 175.07 174.21 1kx4 s LEU 97 N 0.67 2.09 -0.12 -4.42 2.96 -1.26 -4.97 118.68 113.63 1kx4 s LEU 97 Ca 0.65 -0.54 -0.06 0.00 -0.22 0.00 0.00 54.13 53.96 1kx4 s LEU 97 Cb -0.78 -1.40 -0.04 0.00 0.50 0.00 0.00 46.19 44.47 1kx4 s LEU 97 CO 0.56 0.18 0.10 -0.31 -1.32 0.00 0.00 176.35 175.57 1kx4 s TYR 98 N 0.20 3.46 0.00 5.38 1.51 -1.26 -4.61 117.35 122.03 1kx4 s TYR 98 Ca -0.15 0.40 0.00 0.00 -1.01 0.00 0.00 57.07 56.31 1kx4 s TYR 98 Cb -0.17 -1.94 0.00 0.00 -0.11 0.00 0.00 41.96 39.74 1kx4 s TYR 98 CO 0.08 0.59 0.00 0.41 -1.11 0.00 0.00 175.55 175.52 1kx4 n GLY 99 N 2.27 1.07 0.40 0.71 0.00 -1.26 -5.00 105.19 103.39 1kx4 n GLY 99 Ca -0.19 0.00 0.05 0.00 0.00 0.00 0.00 46.02 45.88 1kx4 n GLY 99 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1kx4 n PHE 100 N -0.38 0.00 0.00 1.61 3.01 -1.26 -5.13 117.46 115.31 1kx4 n PHE 100 Ca 0.00 -0.57 0.00 0.00 1.01 0.00 0.00 57.45 57.89 1kx4 n PHE 100 Cb 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 39.48 39.36 1kx4 n PHE 100 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1kx4 n GLY 101 N -0.66 1.46 3.87 1.37 0.00 -1.26 -4.49 105.19 105.48 1kx4 n GLY 101 Ca 0.09 -2.24 0.00 0.00 0.00 0.00 0.00 46.02 43.87 1kx4 n GLY 101 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93