#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxb n ALA 21 N 0.00 2.58 -2.51 5.13 0.00 -1.26 -4.91 120.51 119.53 3kxb n ALA 21 Ca 0.00 -0.14 -0.05 0.00 0.00 0.00 0.00 53.44 53.25 3kxb n ALA 21 Cb 0.00 -1.36 0.01 0.00 0.00 0.00 0.00 19.45 18.10 3kxb n ALA 21 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kxb n GLY 22 N 0.78 0.43 3.37 0.00 0.00 -1.26 -5.05 105.19 103.46 3kxb n GLY 22 Ca 0.17 -0.54 -0.23 0.00 0.00 0.00 0.00 46.02 45.42 3kxb n GLY 22 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3kxb s LEU 23 N -2.12 2.47 -0.03 0.99 1.43 -1.26 -5.03 118.68 115.13 3kxb s LEU 23 Ca 0.09 -0.90 0.08 0.00 -1.03 0.00 0.00 54.13 52.37 3kxb s LEU 23 Cb -0.04 -0.91 -0.24 0.00 0.03 0.00 0.00 46.19 45.04 3kxb s LEU 23 CO 0.11 -0.01 0.72 1.56 0.23 0.00 0.00 176.35 178.96 3kxb h GLN 24 N 3.06 0.06 -7.02 1.70 1.08 -1.96 -3.44 115.11 108.59 3kxb h GLN 24 Ca -0.42 -0.10 -0.48 0.00 -1.45 0.00 0.00 58.65 56.19 3kxb h GLN 24 Cb 1.21 0.04 0.03 0.00 -0.05 0.00 0.00 27.48 28.72 3kxb h GLN 24 CO 0.52 0.71 0.42 -0.06 -0.95 0.00 0.00 178.83 179.47 3kxb s PHE 25 N -2.61 3.04 -0.67 2.96 0.40 -1.26 -4.98 117.98 114.86 3kxb s PHE 25 Ca -0.07 1.59 -0.27 0.00 -0.60 0.00 0.00 56.93 57.58 3kxb s PHE 25 Cb 0.08 -3.16 0.02 0.00 0.51 0.00 0.00 43.02 40.46 3kxb s PHE 25 CO 0.82 -0.95 1.42 -1.25 0.70 0.00 0.00 175.22 175.97 3kxb s PRO 26 N -2.89 3.11 0.23 0.24 0.04 -1.26 -4.91 135.00 129.57 3kxb s PRO 26 Ca 0.64 0.10 -0.05 0.00 0.04 0.00 0.00 61.00 61.73 3kxb s PRO 26 Cb -0.21 -4.20 0.24 0.00 0.04 0.00 0.00 34.50 30.36 3kxb s PRO 26 CO 0.26 -2.20 1.77 0.28 0.04 0.00 0.00 177.00 177.14 3kxb h VAL 27 N 6.28 1.25 -0.37 -0.36 2.07 -1.94 -1.62 116.25 121.56 3kxb h VAL 27 Ca -0.27 -0.89 -0.00 0.00 0.82 0.00 0.00 66.70 66.35 3kxb h VAL 27 Cb 1.08 0.55 -0.02 0.00 -1.52 0.00 0.00 31.29 31.38 3kxb h VAL 27 CO 1.24 0.34 0.22 1.23 0.02 0.00 0.00 177.57 180.63 3kxb h GLY 28 N 1.06 0.54 0.93 2.17 0.00 -1.95 -1.21 103.07 104.62 3kxb h GLY 28 Ca 0.21 -0.23 -0.02 0.00 0.00 0.00 0.00 47.33 47.30 3kxb h GLY 28 CO -0.00 0.22 0.15 -0.09 0.00 0.00 0.00 176.54 176.81 3kxb h ARG 29 N 0.49 0.53 -0.81 4.80 2.43 -1.93 -1.77 114.38 118.12 3kxb h ARG 29 Ca 0.13 -0.09 0.01 0.00 -0.81 0.00 0.00 59.98 59.22 3kxb h ARG 29 Cb 0.01 -0.09 -0.04 0.00 -0.42 0.00 0.00 29.97 29.43 3kxb h ARG 29 CO -0.02 0.51 0.53 0.28 -1.51 0.00 0.00 179.97 179.76 3kxb h VAL 30 N 0.43 1.19 -0.15 0.20 2.07 -1.13 0.18 116.25 119.05 3kxb h VAL 30 Ca 0.12 -0.37 -0.01 0.00 0.82 0.00 0.00 66.70 67.26 3kxb h VAL 30 Cb 0.18 0.02 -0.01 0.00 -1.52 0.00 0.00 31.29 29.96 3kxb h VAL 30 CO -0.01 0.20 0.07 -0.74 0.02 0.00 0.00 177.57 177.11 3kxb h HIS 31 N 1.08 0.22 -0.67 1.57 -0.00 -1.08 0.31 115.15 116.58 3kxb h HIS 31 Ca 0.30 -0.01 0.03 0.00 -0.00 0.00 0.00 60.37 60.68 3kxb h HIS 31 Cb -0.10 -0.07 -0.04 0.00 -0.00 0.00 0.00 27.41 27.20 3kxb h HIS 31 CO -0.02 0.26 0.42 -0.09 -0.00 0.00 0.00 177.93 178.50 3kxb h ARG 32 N 0.11 0.80 -0.48 5.26 2.43 -0.86 -1.16 114.38 120.49 3kxb h ARG 32 Ca 0.05 -0.05 -0.10 0.00 -0.81 0.00 0.00 59.98 59.07 3kxb h ARG 32 Cb 0.13 -0.18 -0.02 0.00 -0.42 0.00 0.00 29.97 29.48 3kxb h ARG 32 CO -0.01 0.53 -0.10 -0.07 -1.51 0.00 0.00 179.97 178.82 3kxb h LEU 33 N 0.83 0.86 -0.13 3.80 3.38 -0.21 0.18 115.31 124.01 3kxb h LEU 33 Ca 0.26 -0.26 -0.00 0.00 0.09 0.00 0.00 57.88 57.97 3kxb h LEU 33 Cb 0.00 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 40.51 3kxb h LEU 33 CO -0.10 0.98 0.06 -0.07 0.09 0.00 0.00 178.44 179.40 3kxb h LEU 34 N 0.78 0.17 0.65 1.67 3.38 0.31 -2.76 115.31 119.50 3kxb h LEU 34 Ca 0.13 -0.11 -0.03 0.00 0.09 0.00 0.00 57.88 57.96 3kxb h LEU 34 Cb 0.61 -0.04 0.01 0.00 0.09 0.00 0.00 40.66 41.32 3kxb h LEU 34 CO 0.04 0.23 -0.32 -0.09 0.09 0.00 0.00 178.44 178.39 3kxb h ARG 35 N 0.09 -0.85 -0.54 1.13 9.65 -1.19 -3.23 114.38 119.43 3kxb h ARG 35 Ca 0.05 0.06 0.00 0.00 -1.10 0.00 0.00 59.98 58.98 3kxb h ARG 35 Cb 0.11 0.19 0.00 0.00 -1.39 0.00 0.00 29.97 28.88 3kxb h ARG 35 CO -0.01 -0.57 0.00 1.17 2.80 0.00 0.00 179.97 183.36 3kxb n LYS 36 N -5.47 0.56 0.00 0.20 4.81 0.64 -1.78 118.16 117.11 3kxb n LYS 36 Ca -0.13 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.31 3kxb n LYS 36 Cb 0.36 -1.27 0.00 0.00 0.02 0.00 0.00 35.03 34.14 3kxb n LYS 36 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3kxb n GLY 37 N 0.22 -0.89 3.67 3.14 0.00 -1.06 -4.98 105.19 105.28 3kxb n GLY 37 Ca 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.80 3kxb n GLY 37 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3kxb n ASN 38 N -0.04 -1.74 -0.00 1.61 5.03 -0.74 -4.89 115.26 114.48 3kxb n ASN 38 Ca 0.00 -0.83 -0.03 0.00 0.87 0.00 0.00 54.58 54.59 3kxb n ASN 38 Cb 0.05 -4.07 -0.11 0.00 -1.02 0.00 0.00 39.78 34.63 3kxb n ASN 38 CO 0.00 0.00 0.00 -1.22 -1.83 0.00 0.00 177.26 174.21 3kxb n TYR 39 N -4.21 0.85 -3.76 3.10 4.02 -1.26 -5.01 117.16 110.89 3kxb n TYR 39 Ca -0.27 0.29 -0.03 0.00 -0.01 0.00 0.00 57.90 57.87 3kxb n TYR 39 Cb 0.67 -1.09 -0.01 0.00 -0.02 0.00 0.00 39.34 38.89 3kxb n TYR 39 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 3kxb s ALA 40 N -2.80 -1.66 0.11 -0.72 0.00 -1.26 -5.05 121.76 110.38 3kxb s ALA 40 Ca -0.04 0.11 -0.15 0.00 0.00 0.00 0.00 51.96 51.88 3kxb s ALA 40 Cb 0.08 0.64 -0.04 0.00 0.00 0.00 0.00 23.12 23.80 3kxb s ALA 40 CO 0.82 -1.05 1.53 0.93 0.00 0.00 0.00 175.76 177.99 3kxb h GLU 41 N 2.00 0.66 -5.46 0.00 4.39 -1.99 -3.46 114.58 110.73 3kxb h GLU 41 Ca -0.24 -0.24 -0.42 0.00 0.34 0.00 0.00 59.36 58.80 3kxb h GLU 41 Cb 1.23 -0.05 -0.14 0.00 -0.10 0.00 0.00 28.75 29.69 3kxb h GLU 41 CO 0.26 0.80 -0.73 1.03 -1.16 0.00 0.00 179.01 179.21 3kxb s ARG 42 N -4.86 1.27 -0.21 2.33 0.52 -1.26 -5.12 118.95 111.61 3kxb s ARG 42 Ca -0.13 -1.56 -0.03 0.00 -0.52 0.00 0.00 55.73 53.49 3kxb s ARG 42 Cb 0.09 -1.01 0.07 0.00 0.52 0.00 0.00 34.95 34.62 3kxb s ARG 42 CO 0.79 0.16 0.06 0.08 0.02 0.00 0.00 175.30 176.41 3kxb s VAL 43 N -3.04 0.41 0.86 3.52 1.01 -1.26 -5.07 120.40 116.84 3kxb s VAL 43 Ca 0.21 -0.61 -0.13 0.00 0.00 0.00 0.00 61.98 61.46 3kxb s VAL 43 Cb -0.00 -1.02 0.07 0.00 0.00 0.00 0.00 36.38 35.42 3kxb s VAL 43 CO 0.05 -0.32 0.87 0.61 0.00 0.00 0.00 175.10 176.31 3kxb n GLY 44 N 5.08 -0.87 0.32 4.51 0.00 -1.26 -4.92 105.19 108.05 3kxb n GLY 44 Ca -0.08 -0.59 -0.02 0.00 0.00 0.00 0.00 46.02 45.33 3kxb n GLY 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kxb h ALA 45 N -1.21 1.28 0.00 4.61 0.00 -2.04 -3.09 119.26 118.80 3kxb h ALA 45 Ca -0.45 -0.16 -0.10 0.00 0.00 0.00 0.00 54.91 54.21 3kxb h ALA 45 Cb 1.30 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.82 3kxb h ALA 45 CO 0.41 0.54 -0.45 0.78 0.00 0.00 0.00 179.25 180.53 3kxb h GLY 46 N 1.00 0.00 0.20 0.00 0.00 -2.01 -3.36 103.07 98.90 3kxb h GLY 46 Ca 0.21 0.00 0.06 0.00 0.00 0.00 0.00 47.33 47.60 3kxb h GLY 46 CO -0.02 0.00 -0.23 0.00 0.00 0.00 0.00 176.54 176.29 3kxb h ALA 47 N 1.55 -0.13 -0.15 3.60 0.00 -1.91 -0.11 119.26 122.12 3kxb h ALA 47 Ca -0.00 0.07 -0.06 0.00 0.00 0.00 0.00 54.91 54.91 3kxb h ALA 47 Cb 1.04 0.47 -0.01 0.00 0.00 0.00 0.00 17.79 19.29 3kxb h ALA 47 CO 0.06 -0.66 -0.19 -1.00 0.00 0.00 0.00 179.25 177.46 3kxb h PRO 48 N -0.25 0.25 0.06 0.00 0.13 -1.75 0.12 132.00 130.56 3kxb h PRO 48 Ca 0.13 -0.07 -0.00 0.00 -0.87 0.00 0.00 66.00 65.19 3kxb h PRO 48 Cb 0.44 -0.03 0.00 0.00 0.13 0.00 0.00 31.00 31.54 3kxb h PRO 48 CO -0.36 0.44 -0.03 0.28 -0.23 0.00 0.00 178.00 178.10 3kxb h VAL 49 N 0.24 1.13 -0.42 1.56 2.07 -1.57 0.06 116.25 119.32 3kxb h VAL 49 Ca 0.04 -0.62 0.03 0.00 0.82 0.00 0.00 66.70 66.98 3kxb h VAL 49 Cb 0.47 1.53 -0.04 0.00 -1.52 0.00 0.00 31.29 31.74 3kxb h VAL 49 CO 0.03 0.15 0.21 0.22 0.02 0.00 0.00 177.57 178.20 3kxb h TYR 50 N -0.35 0.39 -0.53 1.57 3.20 -0.79 -1.90 116.97 118.56 3kxb h TYR 50 Ca -0.01 0.02 -0.05 0.00 3.14 0.00 0.00 58.73 61.83 3kxb h TYR 50 Cb 0.31 -0.11 -0.02 0.00 1.54 0.00 0.00 36.73 38.45 3kxb h TYR 50 CO 0.02 0.20 0.14 1.25 -1.64 0.00 0.00 178.16 178.13 3kxb h LEU 51 N 0.42 0.79 -0.62 2.82 5.85 -0.87 -2.01 115.31 121.70 3kxb h LEU 51 Ca 0.18 -0.23 -0.02 0.00 0.84 0.00 0.00 57.88 58.66 3kxb h LEU 51 Cb 0.08 -0.21 -0.03 0.00 0.37 0.00 0.00 40.66 40.87 3kxb h LEU 51 CO -0.12 0.81 0.33 0.00 -0.34 0.00 0.00 178.44 179.12 3kxb h ALA 52 N 1.01 0.80 -0.94 1.25 0.00 -0.77 -1.30 119.26 119.31 3kxb h ALA 52 Ca 0.17 -0.11 -0.00 0.00 0.00 0.00 0.00 54.91 54.96 3kxb h ALA 52 Cb 0.32 -0.25 -0.05 0.00 0.00 0.00 0.00 17.79 17.82 3kxb h ALA 52 CO -0.00 0.33 0.58 0.00 0.00 0.00 0.00 179.25 180.16 3kxb h ALA 53 N 1.15 1.20 -0.53 0.00 0.00 -1.14 0.47 119.26 120.42 3kxb h ALA 53 Ca 0.22 -0.09 -0.08 0.00 0.00 0.00 0.00 54.91 54.96 3kxb h ALA 53 Cb 0.07 -0.38 -0.02 0.00 0.00 0.00 0.00 17.79 17.46 3kxb h ALA 53 CO -0.03 0.64 0.02 0.28 0.00 0.00 0.00 179.25 180.16 3kxb h VAL 54 N 1.29 1.26 -0.56 0.00 2.07 -0.83 -0.86 116.25 118.63 3kxb h VAL 54 Ca 0.34 -1.06 -0.07 0.00 0.82 0.00 0.00 66.70 66.73 3kxb h VAL 54 Cb -0.08 0.90 -0.02 0.00 -1.52 0.00 0.00 31.29 30.57 3kxb h VAL 54 CO -0.07 0.38 0.08 -0.07 0.02 0.00 0.00 177.57 177.91 3kxb h LEU 55 N 0.79 0.89 -0.27 2.57 3.38 -0.81 -1.78 115.31 120.09 3kxb h LEU 55 Ca 0.15 -0.27 -0.02 0.00 0.09 0.00 0.00 57.88 57.83 3kxb h LEU 55 Cb 0.50 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.00 3kxb h LEU 55 CO 0.02 0.93 0.07 -0.08 0.09 0.00 0.00 178.44 179.47 3kxb h GLU 56 N 0.82 0.42 0.01 1.13 4.81 -0.78 -0.71 114.58 120.28 3kxb h GLU 56 Ca 0.17 -0.10 0.02 0.00 -0.13 0.00 0.00 59.36 59.32 3kxb h GLU 56 Cb 0.42 -0.06 -0.03 0.00 0.63 0.00 0.00 28.75 29.72 3kxb h GLU 56 CO 0.01 0.51 -0.16 -0.92 -0.73 0.00 0.00 179.01 177.72 3kxb h TYR 57 N 0.26 -0.42 -0.70 0.92 3.20 -1.02 0.93 116.97 120.15 3kxb h TYR 57 Ca 0.08 0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.97 3kxb h TYR 57 Cb 0.27 0.18 -0.03 0.00 1.54 0.00 0.00 36.73 38.69 3kxb h TYR 57 CO 0.01 -0.24 0.44 -0.07 -1.64 0.00 0.00 178.16 176.66 3kxb h LEU 58 N -0.27 0.82 -0.33 2.82 3.38 -1.25 0.56 115.31 121.04 3kxb h LEU 58 Ca 0.05 -0.03 -0.04 0.00 0.09 0.00 0.00 57.88 57.95 3kxb h LEU 58 Cb 0.33 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.86 3kxb h LEU 58 CO -0.15 0.62 0.07 0.74 0.09 0.00 0.00 178.44 179.81 3kxb h THR 59 N 0.96 1.23 -0.80 0.22 2.02 -0.55 -2.16 112.91 113.83 3kxb h THR 59 Ca 0.25 -0.78 -0.02 0.00 0.77 0.00 0.00 66.41 66.64 3kxb h THR 59 Cb -0.07 1.10 -0.04 0.00 -1.74 0.00 0.00 68.15 67.41 3kxb h THR 59 CO -0.05 0.26 0.41 0.00 0.37 0.00 0.00 175.52 176.51 3kxb h ALA 60 N 0.91 1.22 -0.48 6.16 0.00 -0.18 -1.75 119.26 125.14 3kxb h ALA 60 Ca 0.10 -0.14 0.00 0.00 0.00 0.00 0.00 54.91 54.88 3kxb h ALA 60 Cb 0.32 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 17.77 3kxb h ALA 60 CO 0.00 0.61 0.30 1.49 0.00 0.00 0.00 179.25 181.66 3kxb h GLU 61 N 1.12 0.65 -0.14 0.00 4.57 -0.58 -0.25 114.58 119.95 3kxb h GLU 61 Ca 0.28 -0.05 -0.22 0.00 -1.18 0.00 0.00 59.36 58.19 3kxb h GLU 61 Cb 0.06 -0.14 0.01 0.00 -0.16 0.00 0.00 28.75 28.52 3kxb h GLU 61 CO -0.04 0.46 -0.77 0.82 -1.18 0.00 0.00 179.01 178.30 3kxb h ILE 62 N 0.65 1.28 -0.68 2.32 2.04 -1.21 -2.96 117.51 118.96 3kxb h ILE 62 Ca 0.17 -1.97 -0.07 0.00 1.00 0.00 0.00 64.86 63.99 3kxb h ILE 62 Cb -0.03 2.03 -0.03 0.00 -0.74 0.00 0.00 36.82 38.04 3kxb h ILE 62 CO -0.03 0.62 0.14 -0.07 0.00 0.00 0.00 178.15 178.80 3kxb h LEU 63 N 0.49 1.04 -0.13 1.44 3.38 -1.21 0.31 115.31 120.63 3kxb h LEU 63 Ca -0.06 -0.23 0.04 0.00 0.09 0.00 0.00 57.88 57.72 3kxb h LEU 63 Cb 1.40 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 41.84 3kxb h LEU 63 CO 0.16 1.02 -0.09 -0.08 0.09 0.00 0.00 178.44 179.53 3kxb h GLU 64 N 1.03 -0.10 -0.17 1.13 4.57 -1.08 0.53 114.58 120.50 3kxb h GLU 64 Ca 0.21 0.01 -0.15 0.00 -1.18 0.00 0.00 59.36 58.24 3kxb h GLU 64 Cb 0.40 0.02 -0.01 0.00 -0.16 0.00 0.00 28.75 29.01 3kxb h GLU 64 CO 0.01 -0.07 -0.54 -0.07 -1.18 0.00 0.00 179.01 177.17 3kxb h LEU 65 N -0.10 0.55 -0.62 1.64 3.38 -1.31 -2.52 115.31 116.32 3kxb h LEU 65 Ca 0.08 -0.29 -0.14 0.00 0.09 0.00 0.00 57.88 57.63 3kxb h LEU 65 Cb 0.22 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 40.81 3kxb h LEU 65 CO -0.19 0.98 -0.40 0.00 0.09 0.00 0.00 178.44 178.92 3kxb h ALA 66 N 1.04 0.80 -0.40 1.53 0.00 -0.05 -1.40 119.26 120.77 3kxb h ALA 66 Ca 0.01 -0.44 -0.00 0.00 0.00 0.00 0.00 54.91 54.47 3kxb h ALA 66 Cb 1.06 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.72 3kxb h ALA 66 CO 0.10 0.65 0.23 0.78 0.00 0.00 0.00 179.25 181.01 3kxb h GLY 67 N 1.00 0.59 1.00 0.00 0.00 0.17 -1.03 103.07 104.81 3kxb h GLY 67 Ca 0.05 -0.26 -0.02 0.00 0.00 0.00 0.00 47.33 47.10 3kxb h GLY 67 CO 0.08 0.25 0.33 3.43 0.00 0.00 0.00 176.54 180.63 3kxb h ASN 68 N 0.53 0.83 -0.55 0.19 2.35 -1.28 -1.00 115.58 116.65 3kxb h ASN 68 Ca 0.14 -0.12 0.08 0.00 -0.55 0.00 0.00 56.30 55.86 3kxb h ASN 68 Cb 0.02 -0.21 -0.03 0.00 0.05 0.00 0.00 38.32 38.15 3kxb h ASN 68 CO -0.03 0.71 0.37 0.00 -1.65 0.00 0.00 177.43 176.84 3kxb h ALA 69 N 1.15 1.98 -0.02 -0.83 0.00 -0.67 -0.59 119.26 120.28 3kxb h ALA 69 Ca 0.22 -0.01 -0.15 0.00 0.00 0.00 0.00 54.91 54.97 3kxb h ALA 69 Cb 0.09 -0.09 0.01 0.00 0.00 0.00 0.00 17.79 17.80 3kxb h ALA 69 CO -0.03 -0.09 -0.58 0.00 0.00 0.00 0.00 179.25 178.55 3kxb h ALA 70 N 1.71 0.10 -0.62 0.00 0.00 -0.23 -3.22 119.26 117.00 3kxb h ALA 70 Ca 0.25 -0.55 0.06 0.00 0.00 0.00 0.00 54.91 54.66 3kxb h ALA 70 Cb 0.44 0.02 -0.05 0.00 0.00 0.00 0.00 17.79 18.20 3kxb h ALA 70 CO -0.07 0.36 0.33 -0.09 0.00 0.00 0.00 179.25 179.78 3kxb h ARG 71 N -0.05 0.59 0.00 0.00 2.43 -0.46 -0.04 114.38 116.85 3kxb h ARG 71 Ca -0.07 -0.04 0.00 0.00 -0.81 0.00 0.00 59.98 59.07 3kxb h ARG 71 Cb 1.28 -0.13 0.00 0.00 -0.42 0.00 0.00 29.97 30.69 3kxb h ARG 71 CO 0.12 0.39 0.00 -0.25 -1.51 0.00 0.00 179.97 178.72 3kxb n ASP 72 N -4.84 0.33 -0.59 -3.80 8.00 -0.30 -0.40 116.55 114.95 3kxb n ASP 72 Ca 0.08 0.63 0.05 0.00 0.71 0.00 0.00 54.79 56.26 3kxb n ASP 72 Cb 0.18 -0.68 0.14 0.00 -0.02 0.00 0.00 41.12 40.74 3kxb n ASP 72 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 3kxb n ASN 73 N -1.92 2.82 -3.37 -2.24 3.02 -0.11 -4.98 115.26 108.49 3kxb n ASN 73 Ca 0.00 -1.98 -0.17 0.00 -0.03 0.00 0.00 54.58 52.41 3kxb n ASN 73 Cb 0.07 -0.21 0.09 0.00 -0.61 0.00 0.00 39.78 39.12 3kxb n ASN 73 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 3kxb n LYS 74 N 0.45 -6.49 -4.12 3.52 4.76 0.46 -5.02 118.16 111.73 3kxb n LYS 74 Ca 0.11 0.83 -0.15 0.00 -2.87 0.00 0.00 58.31 56.23 3kxb n LYS 74 Cb 0.41 -5.78 -0.13 0.00 -1.84 0.00 0.00 35.03 27.69 3kxb n LYS 74 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 3kxb s LYS 75 N -5.35 0.46 0.01 1.97 1.02 -0.72 -5.03 119.74 112.10 3kxb s LYS 75 Ca 0.02 -0.42 0.22 0.00 0.02 0.00 0.00 55.97 55.81 3kxb s LYS 75 Cb -0.01 -0.35 -0.12 0.00 -0.52 0.00 0.00 37.83 36.82 3kxb s LYS 75 CO 0.71 0.08 0.86 0.25 -0.92 0.00 0.00 175.35 176.34 3kxb n THR 76 N 2.34 0.07 -3.88 2.17 -2.24 -1.26 -3.72 114.28 107.77 3kxb n THR 76 Ca -0.17 -0.22 -0.36 0.00 -2.27 0.00 0.00 64.05 61.03 3kxb n THR 76 Cb 0.57 0.41 -0.13 0.00 -2.10 0.00 0.00 70.33 69.07 3kxb n THR 76 CO 0.00 0.00 0.00 -0.60 -0.57 0.00 0.00 175.07 173.90 3kxb s ARG 77 N -3.21 3.56 0.10 -0.78 3.52 -1.26 -5.04 118.95 115.84 3kxb s ARG 77 Ca 0.02 -0.53 -0.31 0.00 -0.13 0.00 0.00 55.73 54.78 3kxb s ARG 77 Cb 0.15 -3.16 -0.08 0.00 -1.56 0.00 0.00 34.95 30.30 3kxb s ARG 77 CO 0.85 -0.14 1.43 0.42 -0.81 0.00 0.00 175.30 177.05 3kxb s ILE 78 N 1.41 3.25 0.47 4.11 1.01 -1.26 -5.00 121.20 125.19 3kxb s ILE 78 Ca 0.05 0.86 0.02 0.00 0.00 0.00 0.00 60.65 61.58 3kxb s ILE 78 Cb -0.15 -3.55 -0.02 0.00 0.01 0.00 0.00 42.46 38.75 3kxb s ILE 78 CO 0.01 0.05 0.04 0.27 0.00 0.00 0.00 174.94 175.31 3kxb s ILE 79 N 1.40 1.07 0.25 2.92 -4.36 -1.26 -5.02 121.20 116.20 3kxb s ILE 79 Ca 0.66 -2.00 -0.03 0.00 -0.26 0.00 0.00 60.65 59.02 3kxb s ILE 79 Cb -0.37 -2.29 0.22 0.00 1.25 0.00 0.00 42.46 41.26 3kxb s ILE 79 CO 0.30 0.00 1.77 -0.65 0.24 0.00 0.00 174.94 176.60 3kxb h PRO 80 N 1.52 0.60 -0.71 0.37 0.11 -1.88 -1.56 132.00 130.46 3kxb h PRO 80 Ca -0.41 -0.04 0.14 0.00 0.11 0.00 0.00 66.00 65.80 3kxb h PRO 80 Cb 1.30 -0.14 -0.10 0.00 0.11 0.00 0.00 31.00 32.17 3kxb h PRO 80 CO 0.70 0.40 0.20 -0.09 -0.21 0.00 0.00 178.00 179.00 3kxb h ARG 81 N 0.62 0.31 0.00 1.05 1.12 -1.79 0.56 114.38 116.25 3kxb h ARG 81 Ca 0.42 -0.02 -0.08 0.00 -1.11 0.00 0.00 59.98 59.19 3kxb h ARG 81 Cb 0.53 -0.07 -0.01 0.00 -0.01 0.00 0.00 29.97 30.41 3kxb h ARG 81 CO -0.33 0.21 -0.40 0.45 -3.11 0.00 0.00 179.97 176.79 3kxb h HIS 82 N 0.32 0.00 -0.18 2.20 3.86 -1.63 -1.19 115.15 118.52 3kxb h HIS 82 Ca 0.39 0.00 -0.17 0.00 -1.16 0.00 0.00 60.37 59.43 3kxb h HIS 82 Cb 0.62 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.10 3kxb h HIS 82 CO -0.23 0.40 -0.55 -0.07 0.86 0.00 0.00 177.93 178.34 3kxb h LEU 83 N 0.00 0.79 0.06 2.43 3.38 -0.69 -2.48 115.31 118.80 3kxb h LEU 83 Ca -0.00 -0.59 -0.00 0.00 0.09 0.00 0.00 57.88 57.37 3kxb h LEU 83 Cb 0.71 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 41.23 3kxb h LEU 83 CO 0.05 1.24 -0.03 -0.61 0.09 0.00 0.00 178.44 179.18 3kxb h GLN 84 N 0.38 -0.08 -1.01 1.13 5.75 -0.75 -0.87 115.11 119.66 3kxb h GLN 84 Ca -0.02 0.01 0.05 0.00 -0.15 0.00 0.00 58.65 58.54 3kxb h GLN 84 Cb 1.17 0.02 -0.06 0.00 1.07 0.00 0.00 27.48 29.67 3kxb h GLN 84 CO 0.12 0.01 0.65 -0.07 -2.65 0.00 0.00 178.83 176.89 3kxb h LEU 85 N -0.15 1.07 -0.30 -2.39 3.38 -1.28 -0.08 115.31 115.56 3kxb h LEU 85 Ca -0.01 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.92 3kxb h LEU 85 Cb 0.13 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 40.63 3kxb h LEU 85 CO 0.01 0.70 0.00 0.00 0.09 0.00 0.00 178.44 179.25 3kxb h ALA 86 N 1.44 0.41 0.12 1.53 0.00 -1.21 -2.43 119.26 119.12 3kxb h ALA 86 Ca 0.42 -0.23 -0.01 0.00 0.00 0.00 0.00 54.91 55.09 3kxb h ALA 86 Cb 0.09 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.77 3kxb h ALA 86 CO -0.15 0.15 -0.06 0.28 0.00 0.00 0.00 179.25 179.47 3kxb h VAL 87 N 0.33 1.06 0.00 0.00 2.07 -0.74 -3.15 116.25 115.81 3kxb h VAL 87 Ca 0.09 -0.82 0.00 0.00 0.82 0.00 0.00 66.70 66.78 3kxb h VAL 87 Cb 0.43 1.56 0.00 0.00 -1.52 0.00 0.00 31.29 31.76 3kxb h VAL 87 CO 0.01 0.19 0.00 0.54 0.02 0.00 0.00 177.57 178.34 3kxb n ARG 88 N -4.98 0.12 -0.06 1.57 5.12 -0.08 -2.15 116.66 116.20 3kxb n ARG 88 Ca -0.09 0.33 0.12 0.00 -1.93 0.00 0.00 57.85 56.29 3kxb n ARG 88 Cb 0.23 -1.72 0.27 0.00 -1.16 0.00 0.00 32.46 30.08 3kxb n ARG 88 CO 0.00 0.00 0.00 0.09 -1.93 0.00 0.00 177.63 175.79 3kxb n ASN 89 N -1.95 2.54 -4.12 0.55 3.02 -0.91 -4.76 115.26 109.62 3kxb n ASN 89 Ca 0.03 -1.84 -0.33 0.00 -0.03 0.00 0.00 54.58 52.41 3kxb n ASN 89 Cb 0.23 -0.08 -0.15 0.00 -0.61 0.00 0.00 39.78 39.17 3kxb n ASN 89 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 3kxb s ASP 90 N -1.80 4.50 0.26 6.41 2.15 -0.91 -5.02 116.67 122.26 3kxb s ASP 90 Ca 0.34 -1.26 -0.09 0.00 0.43 0.00 0.00 52.55 51.97 3kxb s ASP 90 Cb 0.20 -1.61 0.42 0.00 -0.30 0.00 0.00 42.92 41.63 3kxb s ASP 90 CO 0.31 -0.20 1.58 -0.08 -0.17 0.00 0.00 175.17 176.61 3kxb h GLU 91 N 7.88 0.00 -0.06 4.34 4.81 -1.86 0.59 114.58 130.29 3kxb h GLU 91 Ca -0.23 -0.00 -0.05 0.00 -0.13 0.00 0.00 59.36 58.95 3kxb h GLU 91 Cb 1.06 -0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.44 3kxb h GLU 91 CO 0.51 0.00 -0.15 0.93 -0.73 0.00 0.00 179.01 179.57 3kxb h GLU 92 N 0.00 0.21 -0.82 1.92 5.08 -1.95 -1.55 114.58 117.48 3kxb h GLU 92 Ca 0.44 -0.14 -0.02 0.00 -1.00 0.00 0.00 59.36 58.64 3kxb h GLU 92 Cb 0.69 0.02 -0.04 0.00 0.50 0.00 0.00 28.75 29.92 3kxb h GLU 92 CO -0.91 0.74 0.43 -0.07 -1.00 0.00 0.00 179.01 178.21 3kxb h LEU 93 N -0.30 1.04 -1.11 1.33 3.38 -1.75 -0.01 115.31 117.89 3kxb h LEU 93 Ca -0.00 -0.11 0.05 0.00 0.09 0.00 0.00 57.88 57.91 3kxb h LEU 93 Cb 0.75 -0.26 -0.06 0.00 0.09 0.00 0.00 40.66 41.18 3kxb h LEU 93 CO 0.03 0.85 0.60 -1.13 0.09 0.00 0.00 178.44 178.89 3kxb h ASN 94 N 1.14 0.97 0.06 -0.43 -1.24 -0.73 0.59 115.58 115.94 3kxb h ASN 94 Ca 0.29 -0.00 -0.00 0.00 0.71 0.00 0.00 56.30 57.29 3kxb h ASN 94 Cb 0.06 -0.21 0.00 0.00 0.73 0.00 0.00 38.32 38.90 3kxb h ASN 94 CO -0.04 0.64 -0.03 0.50 -1.29 0.00 0.00 177.43 177.21 3kxb h LYS 95 N 1.11 -0.08 -0.95 6.67 3.64 -0.39 -1.28 116.57 125.28 3kxb h LYS 95 Ca 0.38 0.01 0.14 0.00 -1.27 0.00 0.00 60.65 59.90 3kxb h LYS 95 Cb 0.11 0.02 -0.08 0.00 -0.41 0.00 0.00 32.23 31.87 3kxb h LYS 95 CO -0.13 0.26 0.61 1.25 -2.27 0.00 0.00 179.45 179.16 3kxb h LEU 96 N -0.42 0.80 -3.79 5.20 5.85 -0.63 -2.52 115.31 119.80 3kxb h LEU 96 Ca -0.01 0.05 -0.55 0.00 0.84 0.00 0.00 57.88 58.21 3kxb h LEU 96 Cb 0.37 -0.11 -0.34 0.00 0.37 0.00 0.00 40.66 40.96 3kxb h LEU 96 CO 0.01 0.41 -0.10 0.18 -0.34 0.00 0.00 178.44 178.60 3kxb n LEU 97 N -4.60 5.83 0.19 2.25 4.77 0.16 -4.73 117.00 120.88 3kxb n LEU 97 Ca 0.19 -4.44 0.05 0.00 -0.03 0.00 0.00 56.01 51.77 3kxb n LEU 97 Cb 0.42 -0.61 0.39 0.00 -2.33 0.00 0.00 43.42 41.29 3kxb n LEU 97 CO 0.28 1.76 0.73 1.23 -1.33 0.00 0.00 177.39 180.05 3kxb h GLY 98 N 1.94 0.00 -1.88 -0.72 0.00 -0.77 -1.44 103.07 100.21 3kxb h GLY 98 Ca 0.44 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.77 3kxb h GLY 98 CO 1.01 0.00 0.00 0.54 0.00 0.00 0.00 176.54 178.09 3kxb n ARG 99 N -3.81 3.21 -4.31 4.80 1.74 -1.26 -4.95 116.66 112.08 3kxb n ARG 99 Ca -0.01 -2.80 -0.34 0.00 -0.77 0.00 0.00 57.85 53.93 3kxb n ARG 99 Cb 0.43 -1.84 -0.10 0.00 -1.02 0.00 0.00 32.46 29.93 3kxb n ARG 99 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 3kxb s VAL 100 N -2.56 4.26 -0.16 1.55 1.01 -0.54 -5.10 120.40 118.85 3kxb s VAL 100 Ca 0.42 -0.24 -0.05 0.00 0.00 0.00 0.00 61.98 62.11 3kxb s VAL 100 Cb 0.32 -2.84 -0.03 0.00 0.00 0.00 0.00 36.38 33.83 3kxb s VAL 100 CO 0.11 0.53 0.00 -0.89 0.00 0.00 0.00 175.10 174.86 3kxb s THR 101 N -0.17 4.27 -0.32 3.92 2.01 -1.26 -5.02 115.64 119.08 3kxb s THR 101 Ca 0.05 -0.22 -0.12 0.00 0.31 0.00 0.00 61.69 61.70 3kxb s THR 101 Cb -0.13 -2.89 -0.03 0.00 0.01 0.00 0.00 72.50 69.46 3kxb s THR 101 CO 0.02 0.49 0.23 -0.63 -0.69 0.00 0.00 174.62 174.03 3kxb s ILE 102 N 0.27 5.29 0.36 1.82 1.01 -1.26 -5.06 121.20 123.64 3kxb s ILE 102 Ca -0.00 -0.06 -0.28 0.00 0.00 0.00 0.00 60.65 60.31 3kxb s ILE 102 Cb -0.13 -3.65 -0.11 0.00 0.01 0.00 0.00 42.46 38.58 3kxb s ILE 102 CO 0.02 0.09 1.48 0.00 0.00 0.00 0.00 174.94 176.52 3kxb s ALA 103 N 1.75 3.59 -1.47 9.38 0.00 -1.26 -2.09 121.76 131.65 3kxb s ALA 103 Ca 0.07 1.54 -0.02 0.00 0.00 0.00 0.00 51.96 53.55 3kxb s ALA 103 Cb -0.17 -3.60 0.01 0.00 0.00 0.00 0.00 23.12 19.36 3kxb s ALA 103 CO 0.11 -1.00 0.14 1.04 0.00 0.00 0.00 175.76 176.05 3kxb n GLN 104 N 0.72 -2.54 -0.01 0.00 1.13 -1.26 -4.82 117.38 110.59 3kxb n GLN 104 Ca 0.02 0.82 -0.01 0.00 -1.94 0.00 0.00 57.00 55.89 3kxb n GLN 104 Cb 0.39 -5.50 -0.12 0.00 0.11 0.00 0.00 30.24 25.12 3kxb n GLN 104 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 3kxb n GLY 105 N -1.05 -1.10 7.00 1.08 0.00 -0.89 -3.46 105.19 106.78 3kxb n GLY 105 Ca -0.17 -0.25 0.00 0.00 0.00 0.00 0.00 46.02 45.59 3kxb n GLY 105 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kxb n GLY 106 N 1.47 -0.82 3.53 -0.02 0.00 -1.26 -4.53 105.19 103.57 3kxb n GLY 106 Ca -0.15 -1.15 -0.25 0.00 0.00 0.00 0.00 46.02 44.47 3kxb n GLY 106 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3kxb s VAL 107 N 0.00 1.18 0.18 1.61 -7.23 -1.26 -5.02 120.40 109.87 3kxb s VAL 107 Ca 0.00 -2.00 -0.29 0.00 -1.81 0.00 0.00 61.98 57.88 3kxb s VAL 107 Cb 0.00 -2.65 -0.08 0.00 0.56 0.00 0.00 36.38 34.21 3kxb s VAL 107 CO 0.00 0.00 0.91 -0.76 -0.31 0.00 0.00 175.10 174.94 3kxb s LEU 108 N -3.60 4.59 -0.01 1.32 1.43 -1.26 -4.97 118.68 116.19 3kxb s LEU 108 Ca 0.30 1.82 -0.30 0.00 -1.03 0.00 0.00 54.13 54.92 3kxb s LEU 108 Cb 0.07 -3.52 -0.08 0.00 0.03 0.00 0.00 46.19 42.68 3kxb s LEU 108 CO 0.14 0.10 1.92 -2.84 0.23 0.00 0.00 176.35 175.91 3kxb s PRO 109 N -0.79 4.06 -0.30 1.29 0.02 -1.26 -4.91 135.00 133.10 3kxb s PRO 109 Ca 0.41 2.47 -0.11 0.00 0.02 0.00 0.00 61.00 63.79 3kxb s PRO 109 Cb -0.24 -4.15 0.15 0.00 0.02 0.00 0.00 34.50 30.28 3kxb s PRO 109 CO 0.30 -1.04 0.79 1.21 -0.33 0.00 0.00 177.00 177.93 3kxb s ASN 110 N 4.54 -0.93 -0.11 2.53 2.47 -1.26 -5.15 114.94 117.04 3kxb s ASN 110 Ca 0.86 1.18 0.03 0.00 0.42 0.00 0.00 52.86 55.34 3kxb s ASN 110 Cb -0.40 2.02 -0.01 0.00 -1.45 0.00 0.00 41.25 41.41 3kxb s ASN 110 CO 0.39 -0.18 -0.20 -0.63 -3.72 0.00 0.00 177.10 172.76 3kxb s ILE 111 N 2.73 2.46 0.12 -5.21 1.01 -1.26 -5.09 121.20 115.96 3kxb s ILE 111 Ca -0.02 -0.88 -0.33 0.00 0.00 0.00 0.00 60.65 59.42 3kxb s ILE 111 Cb -0.10 -1.98 -0.13 0.00 0.01 0.00 0.00 42.46 40.27 3kxb s ILE 111 CO -0.18 0.55 1.71 0.00 0.00 0.00 0.00 174.94 177.01 3kxb n GLN 112 N 3.46 2.40 -0.27 2.79 1.13 -1.26 -4.88 117.38 120.74 3kxb n GLN 112 Ca -0.19 0.87 -0.10 0.00 -1.94 0.00 0.00 57.00 55.64 3kxb n GLN 112 Cb 0.53 -2.69 -0.07 0.00 0.11 0.00 0.00 30.24 28.12 3kxb n GLN 112 CO 0.00 0.00 0.00 0.66 -1.44 0.00 0.00 177.06 176.28 3kxb h SER 113 N 7.18 -1.82 0.00 1.08 4.64 -1.98 0.41 113.55 123.06 3kxb h SER 113 Ca -0.46 0.28 0.00 0.00 -0.47 0.00 0.00 61.79 61.14 3kxb h SER 113 Cb 1.24 0.80 0.00 0.00 -0.31 0.00 0.00 62.40 64.14 3kxb h SER 113 CO 0.92 -0.32 0.18 0.55 -0.87 0.00 0.00 176.83 177.29 3kxb n VAL 114 N -5.35 1.10 0.83 0.95 3.14 -1.26 -0.32 118.33 117.42 3kxb n VAL 114 Ca 0.01 0.45 0.10 0.00 -2.96 0.00 0.00 64.34 61.95 3kxb n VAL 114 Cb 0.32 -1.45 -0.10 0.00 -1.06 0.00 0.00 33.84 31.56 3kxb n VAL 114 CO 0.00 0.00 0.00 0.18 -6.46 0.00 0.00 176.83 170.55 3kxb n LEU 115 N -1.26 0.81 -4.77 6.55 4.77 0.14 -4.98 117.00 118.27 3kxb n LEU 115 Ca 0.00 -0.37 -0.31 0.00 -0.03 0.00 0.00 56.01 55.30 3kxb n LEU 115 Cb 0.18 -0.02 0.10 0.00 -2.33 0.00 0.00 43.42 41.34 3kxb n LEU 115 CO 0.00 0.20 0.69 -0.76 -1.33 0.00 0.00 177.39 176.19 3kxb s LEU 116 N -3.27 2.79 0.66 2.23 1.43 0.57 -4.98 118.68 118.11 3kxb s LEU 116 Ca 0.06 1.64 -0.17 0.00 -1.03 0.00 0.00 54.13 54.63 3kxb s LEU 116 Cb 0.16 -4.28 -0.04 0.00 0.03 0.00 0.00 46.19 42.05 3kxb s LEU 116 CO 0.86 -2.10 0.70 -0.81 0.23 0.00 0.00 176.35 175.24 3kxb n PRO 117 N -3.55 0.51 -0.12 1.29 -0.04 -1.26 -4.90 135.00 126.93 3kxb n PRO 117 Ca 0.08 0.21 0.04 0.00 -0.04 0.00 0.00 63.50 63.79 3kxb n PRO 117 Cb 0.54 -1.95 0.35 0.00 -0.04 0.00 0.00 33.50 32.41 3kxb n PRO 117 CO 0.00 0.00 0.00 0.87 -0.04 0.00 0.00 175.50 176.33 3kxb h LYS 118 N -0.04 0.72 0.00 0.54 1.57 -1.98 -3.52 116.57 113.86 3kxb h LYS 118 Ca -0.47 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.27 3kxb h LYS 118 Cb 1.36 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 33.51 3kxb h LYS 118 CO 0.46 0.48 0.00 1.63 -0.57 0.00 0.00 179.45 181.45