#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kcr n PHE 2 N 0.00 -2.21 -3.87 3.17 3.72 -1.26 -0.78 117.46 116.23 3kcr n PHE 2 Ca 0.00 0.48 -0.29 0.00 -0.05 0.00 0.00 57.45 57.60 3kcr n PHE 2 Cb 0.00 -0.83 -0.13 0.00 -0.94 0.00 0.00 39.48 37.58 3kcr n PHE 2 CO 0.00 0.00 0.00 0.95 -0.05 0.00 0.00 176.76 177.66 3kcr s THR 3 N -0.86 2.48 0.14 4.37 -4.23 -1.25 -4.43 115.64 111.86 3kcr s THR 3 Ca 0.00 -3.65 -0.30 0.00 -1.18 0.00 0.00 61.69 56.56 3kcr s THR 3 Cb 0.00 -2.67 -0.07 0.00 1.34 0.00 0.00 72.50 71.10 3kcr s THR 3 CO 0.00 -0.93 1.07 -0.63 -0.54 0.00 0.00 174.62 173.59 3kcr s ILE 4 N -0.74 4.08 -0.29 2.99 1.01 -1.10 -4.51 121.20 122.63 3kcr s ILE 4 Ca 0.22 1.74 -0.18 0.00 0.00 0.00 0.00 60.65 62.43 3kcr s ILE 4 Cb -0.14 -4.11 -0.02 0.00 0.01 0.00 0.00 42.46 38.20 3kcr s ILE 4 CO -0.09 0.27 0.51 0.20 0.00 0.00 0.00 174.94 175.83 3kcr s ASN 5 N 0.04 6.38 0.37 3.58 0.01 -1.26 -0.86 114.94 123.20 3kcr s ASN 5 Ca 0.50 0.30 -0.05 0.00 -0.71 0.00 0.00 52.86 52.90 3kcr s ASN 5 Cb -0.27 -2.27 0.02 0.00 0.41 0.00 0.00 41.25 39.14 3kcr s ASN 5 CO 0.33 -0.35 0.58 0.00 -1.51 0.00 0.00 177.10 176.14 3kcr n ALA 6 N 5.61 -0.72 -3.51 0.60 0.00 -1.21 -3.84 120.51 117.44 3kcr n ALA 6 Ca -0.05 -1.57 -0.11 0.00 0.00 0.00 0.00 53.44 51.72 3kcr n ALA 6 Cb 0.49 1.26 -0.02 0.00 0.00 0.00 0.00 19.45 21.19 3kcr n ALA 6 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 3kcr s GLU 7 N -2.63 1.30 0.56 0.00 1.03 -1.17 -3.56 118.70 114.23 3kcr s GLU 7 Ca 0.26 -0.54 -0.21 0.00 0.03 0.00 0.00 54.97 54.52 3kcr s GLU 7 Cb -0.02 0.56 -0.04 0.00 -0.80 0.00 0.00 34.13 33.83 3kcr s GLU 7 CO 0.19 -0.58 1.28 0.14 -1.33 0.00 0.00 175.26 174.96 3kcr s VAL 8 N -3.69 2.39 0.05 1.83 -7.23 -1.26 -0.70 120.40 111.79 3kcr s VAL 8 Ca 0.03 0.27 0.00 0.00 -1.81 0.00 0.00 61.98 60.48 3kcr s VAL 8 Cb -0.02 -3.13 -0.03 0.00 0.56 0.00 0.00 36.38 33.76 3kcr s VAL 8 CO -0.09 -0.02 -0.04 -0.60 -0.31 0.00 0.00 175.10 174.03 3kcr s ARG 9 N -3.06 0.56 0.00 4.82 3.52 0.24 -4.39 118.95 120.64 3kcr s ARG 9 Ca 0.73 -1.01 0.00 0.00 -0.13 0.00 0.00 55.73 55.33 3kcr s ARG 9 Cb -0.35 0.04 0.00 0.00 -1.56 0.00 0.00 34.95 33.07 3kcr s ARG 9 CO 0.40 -0.05 0.23 1.63 -0.81 0.00 0.00 175.30 176.70 3kcr n LYS 10 N 0.69 0.00 -3.01 5.12 4.01 -1.26 -4.51 118.16 119.19 3kcr n LYS 10 Ca -0.18 -0.19 -0.36 0.00 -0.51 0.00 0.00 58.31 57.07 3kcr n LYS 10 Cb 0.58 -0.17 -0.02 0.00 -0.51 0.00 0.00 35.03 34.91 3kcr n LYS 10 CO 0.00 0.00 0.00 0.39 -1.11 0.00 0.00 177.40 176.68 3kcr n GLU 11 N 0.00 4.02 -1.80 1.97 4.71 -1.26 -5.00 120.64 123.28 3kcr n GLU 11 Ca 0.00 -4.67 -0.32 0.00 -0.01 0.00 0.00 57.16 52.17 3kcr n GLU 11 Cb 0.51 -2.39 0.03 0.00 -1.01 0.00 0.00 31.44 28.57 3kcr n GLU 11 CO 0.00 0.00 0.00 -0.65 0.09 0.00 0.00 177.13 176.57 3kcr s GLN 12 N -3.19 3.18 0.21 3.49 -1.52 -1.26 -4.49 119.66 116.08 3kcr s GLN 12 Ca 0.38 1.01 0.00 0.00 -1.95 0.00 0.00 55.36 54.80 3kcr s GLN 12 Cb 0.14 -2.02 0.00 0.00 -0.22 0.00 0.00 33.01 30.91 3kcr s GLN 12 CO -0.02 -0.91 0.00 0.41 -0.25 0.00 0.00 175.29 174.53 3kcr n GLY 13 N -1.74 -2.14 3.74 3.09 0.00 -1.26 -4.72 105.19 102.16 3kcr n GLY 13 Ca 0.08 -1.43 -0.39 0.00 0.00 0.00 0.00 46.02 44.28 3kcr n GLY 13 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3kcr s LYS 14 N -1.18 4.39 0.00 1.61 2.20 -1.26 -2.20 119.74 123.31 3kcr s LYS 14 Ca 0.00 0.82 0.00 0.00 -0.36 0.00 0.00 55.97 56.43 3kcr s LYS 14 Cb 0.00 -3.39 0.00 0.00 -1.51 0.00 0.00 37.83 32.93 3kcr s LYS 14 CO 0.00 0.24 0.00 0.41 -0.36 0.00 0.00 175.35 175.64 3kcr n GLY 15 N 2.70 3.08 0.14 5.54 0.00 -1.26 -4.73 105.19 110.66 3kcr n GLY 15 Ca -0.04 -0.85 -0.09 0.00 0.00 0.00 0.00 46.02 45.04 3kcr n GLY 15 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kcr h ALA 16 N 0.00 0.02 -0.10 4.61 0.00 -1.85 -2.52 119.26 119.42 3kcr h ALA 16 Ca 0.00 0.05 0.04 0.00 0.00 0.00 0.00 54.91 55.00 3kcr h ALA 16 Cb 0.00 0.21 -0.04 0.00 0.00 0.00 0.00 17.79 17.95 3kcr h ALA 16 CO 0.00 -0.54 -0.17 0.77 0.00 0.00 0.00 179.25 179.31 3kcr h SER 17 N -0.10 -0.52 -0.75 0.00 0.02 -1.67 0.27 113.55 110.81 3kcr h SER 17 Ca 0.08 0.09 0.04 0.00 -0.84 0.00 0.00 61.79 61.17 3kcr h SER 17 Cb 0.22 0.24 -0.05 0.00 0.14 0.00 0.00 62.40 62.95 3kcr h SER 17 CO -0.20 -0.22 0.46 0.03 -1.14 0.00 0.00 176.83 175.76 3kcr h ARG 18 N -0.23 0.84 -0.45 3.45 3.08 -1.76 0.27 114.38 119.58 3kcr h ARG 18 Ca 0.08 -0.05 -0.02 0.00 0.07 0.00 0.00 59.98 60.07 3kcr h ARG 18 Cb 0.35 -0.19 -0.02 0.00 0.08 0.00 0.00 29.97 30.19 3kcr h ARG 18 CO -0.23 0.56 0.22 -0.09 -1.07 0.00 0.00 179.97 179.36 3kcr h ARG 19 N 0.87 0.65 0.19 0.04 2.43 -1.40 -0.07 114.38 117.09 3kcr h ARG 19 Ca 0.31 -0.09 -0.01 0.00 -0.81 0.00 0.00 59.98 59.38 3kcr h ARG 19 Cb 0.09 -0.12 0.00 0.00 -0.42 0.00 0.00 29.97 29.53 3kcr h ARG 19 CO -0.14 0.55 -0.09 -0.07 -1.51 0.00 0.00 179.97 178.71 3kcr h LEU 20 N 0.59 -0.21 -1.76 3.80 3.38 0.12 -0.57 115.31 120.66 3kcr h LEU 20 Ca 0.16 -0.10 -0.01 0.00 0.09 0.00 0.00 57.88 58.02 3kcr h LEU 20 Cb 0.11 0.06 -0.01 0.00 0.09 0.00 0.00 40.66 40.91 3kcr h LEU 20 CO -0.02 -0.04 0.01 0.03 0.09 0.00 0.00 178.44 178.51 3kcr h ARG 21 N -0.38 0.16 0.00 1.13 3.08 0.84 0.25 114.38 119.46 3kcr h ARG 21 Ca -0.03 -0.02 -0.05 0.00 0.07 0.00 0.00 59.98 59.96 3kcr h ARG 21 Cb 0.30 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.31 3kcr h ARG 21 CO 0.04 0.17 -0.23 0.00 -1.07 0.00 0.00 179.97 178.88 3kcr h ALA 22 N 1.86 1.20 -0.63 0.04 0.00 -0.69 -1.71 119.26 119.33 3kcr h ALA 22 Ca 0.04 -0.21 0.00 0.00 0.00 0.00 0.00 54.91 54.74 3kcr h ALA 22 Cb 0.09 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.85 3kcr h ALA 22 CO 0.00 0.29 0.00 0.00 0.00 0.00 0.00 179.25 179.54 3kcr n ALA 23 N -2.31 2.40 0.00 0.00 0.00 0.76 -4.90 120.51 116.46 3kcr n ALA 23 Ca -0.01 -1.14 0.00 0.00 0.00 0.00 0.00 53.44 52.29 3kcr n ALA 23 Cb 0.35 -0.94 0.00 0.00 0.00 0.00 0.00 19.45 18.86 3kcr n ALA 23 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 3kcr n ASN 24 N 1.44 0.00 -4.67 0.00 5.15 -0.47 -4.96 115.26 111.75 3kcr n ASN 24 Ca 0.22 0.00 -0.50 0.00 -0.60 0.00 0.00 54.58 53.70 3kcr n ASN 24 Cb 0.56 0.00 -0.05 0.00 -0.53 0.00 0.00 39.78 39.76 3kcr n ASN 24 CO 0.00 0.00 0.00 0.29 1.40 0.00 0.00 177.26 178.95 3kcr n LYS 25 N -0.31 1.80 -5.26 1.20 4.76 -0.65 -3.77 118.16 115.92 3kcr n LYS 25 Ca 0.00 0.65 -0.31 0.00 -2.87 0.00 0.00 58.31 55.78 3kcr n LYS 25 Cb 0.00 -2.41 -0.16 0.00 -1.84 0.00 0.00 35.03 30.62 3kcr n LYS 25 CO 0.00 0.00 0.00 -0.59 -1.37 0.00 0.00 177.40 175.44 3kcr s PHE 26 N 2.33 2.43 1.21 2.13 -0.12 -1.04 -1.28 117.98 123.63 3kcr s PHE 26 Ca 0.88 -0.65 -0.14 0.00 -0.05 0.00 0.00 56.93 56.96 3kcr s PHE 26 Cb -0.80 -1.58 0.30 0.00 -0.63 0.00 0.00 43.02 40.30 3kcr s PHE 26 CO 0.49 -0.17 1.01 -2.14 -0.05 0.00 0.00 175.22 174.36 3kcr s PRO 27 N -0.26 -1.25 0.00 1.99 0.02 -1.17 -1.81 135.00 132.52 3kcr s PRO 27 Ca -0.01 0.65 0.00 0.00 0.02 0.00 0.00 61.00 61.66 3kcr s PRO 27 Cb -0.13 -1.53 0.00 0.00 0.02 0.00 0.00 34.50 32.86 3kcr s PRO 27 CO 0.03 -3.89 0.00 0.00 -0.33 0.00 0.00 177.00 172.80 3kcr n ALA 28 N -5.01 0.00 -2.94 -1.55 0.00 -1.02 -3.21 120.51 106.78 3kcr n ALA 28 Ca 0.04 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.38 3kcr n ALA 28 Cb 0.56 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 19.89 3kcr n ALA 28 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.50 178.46 3kcr s ILE 29 N -2.00 0.22 0.01 0.00 -4.36 0.01 -3.10 121.20 111.99 3kcr s ILE 29 Ca 0.00 -0.90 0.04 0.00 -0.26 0.00 0.00 60.65 59.53 3kcr s ILE 29 Cb 0.00 -0.34 -0.03 0.00 1.25 0.00 0.00 42.46 43.33 3kcr s ILE 29 CO 0.00 -0.43 -0.09 -0.63 0.24 0.00 0.00 174.94 174.03 3kcr s ILE 30 N -1.35 3.47 0.13 8.37 1.01 -0.05 0.24 121.20 133.03 3kcr s ILE 30 Ca -0.13 -0.83 -0.15 0.00 0.00 0.00 0.00 60.65 59.53 3kcr s ILE 30 Cb -0.09 -2.50 0.03 0.00 0.01 0.00 0.00 42.46 39.91 3kcr s ILE 30 CO -0.01 0.40 0.38 -0.72 0.00 0.00 0.00 174.94 175.00 3kcr s TYR 31 N -0.97 -0.12 0.00 3.97 -0.00 0.69 -0.17 117.35 120.75 3kcr s TYR 31 Ca 0.16 -0.22 0.00 0.00 -0.00 0.00 0.00 57.07 57.01 3kcr s TYR 31 Cb -0.11 0.22 0.00 0.00 -0.00 0.00 0.00 41.96 42.07 3kcr s TYR 31 CO 0.07 -0.71 0.00 0.41 -0.00 0.00 0.00 175.55 175.32 3kcr n GLY 32 N -0.22 2.85 7.00 5.49 0.00 -1.23 -1.40 105.19 117.68 3kcr n GLY 32 Ca -0.15 -2.00 0.00 0.00 0.00 0.00 0.00 46.02 43.87 3kcr n GLY 32 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kcr n GLY 33 N -1.30 1.02 1.15 -0.02 0.00 -1.25 -2.83 105.19 101.96 3kcr n GLY 33 Ca 0.00 -0.64 0.11 0.00 0.00 0.00 0.00 46.02 45.50 3kcr n GLY 33 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 3kcr n LYS 34 N 0.00 2.47 -4.39 1.61 -0.00 -1.26 -4.95 118.16 111.65 3kcr n LYS 34 Ca 0.00 -2.25 -0.34 0.00 -0.00 0.00 0.00 58.31 55.71 3kcr n LYS 34 Cb 0.00 -1.51 -0.11 0.00 -0.00 0.00 0.00 35.03 33.41 3kcr n LYS 34 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.40 175.57 3kcr s GLU 35 N -1.36 3.35 0.59 -1.58 -1.05 -1.13 -5.05 118.70 112.48 3kcr s GLU 35 Ca 0.41 -0.47 -0.18 0.00 -0.15 0.00 0.00 54.97 54.58 3kcr s GLU 35 Cb 0.23 -2.86 -0.08 0.00 -0.44 0.00 0.00 34.13 30.98 3kcr s GLU 35 CO 0.31 0.45 0.49 0.00 0.95 0.00 0.00 175.26 177.46 3kcr n ALA 36 N 2.91 -1.29 -1.49 -0.84 0.00 -1.26 -3.55 120.51 114.99 3kcr n ALA 36 Ca -0.18 -0.06 -0.38 0.00 0.00 0.00 0.00 53.44 52.83 3kcr n ALA 36 Cb 0.53 -1.81 0.04 0.00 0.00 0.00 0.00 19.45 18.21 3kcr n ALA 36 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 3kcr n PRO 37 N -0.06 0.57 -4.00 0.00 -0.02 -1.26 -4.76 135.00 125.46 3kcr n PRO 37 Ca 0.11 0.22 -0.34 0.00 -2.02 0.00 0.00 63.50 61.47 3kcr n PRO 37 Cb 0.48 -1.78 -0.15 0.00 -0.02 0.00 0.00 33.50 32.04 3kcr n PRO 37 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 3kcr s LEU 38 N 0.28 2.83 -0.50 2.45 2.96 0.76 -4.89 118.68 122.56 3kcr s LEU 38 Ca 0.70 -0.74 -0.27 0.00 -0.22 0.00 0.00 54.13 53.59 3kcr s LEU 38 Cb -0.44 -1.62 0.03 0.00 0.50 0.00 0.00 46.19 44.66 3kcr s LEU 38 CO 0.53 -0.07 1.08 0.00 -1.32 0.00 0.00 176.35 176.57 3kcr s ALA 39 N 1.33 3.14 0.44 5.97 0.00 -1.26 -0.87 121.76 130.50 3kcr s ALA 39 Ca 0.02 -0.70 0.06 0.00 0.00 0.00 0.00 51.96 51.35 3kcr s ALA 39 Cb -0.15 -3.85 -0.04 0.00 0.00 0.00 0.00 23.12 19.08 3kcr s ALA 39 CO -0.07 -2.31 0.17 0.96 0.00 0.00 0.00 175.76 174.52 3kcr s ILE 40 N 4.34 2.09 -0.24 0.00 -4.36 -1.18 -0.59 121.20 121.26 3kcr s ILE 40 Ca 0.43 -1.73 -0.04 0.00 -0.26 0.00 0.00 60.65 59.05 3kcr s ILE 40 Cb -0.08 -2.82 0.08 0.00 1.25 0.00 0.00 42.46 40.89 3kcr s ILE 40 CO 0.28 0.00 0.11 -1.83 0.24 0.00 0.00 174.94 173.74 3kcr s GLU 41 N -3.93 0.23 0.64 0.37 -1.05 0.12 -2.44 118.70 112.63 3kcr s GLU 41 Ca 0.36 -0.41 -0.04 0.00 -0.15 0.00 0.00 54.97 54.73 3kcr s GLU 41 Cb 0.03 -1.54 0.04 0.00 -0.44 0.00 0.00 34.13 32.23 3kcr s GLU 41 CO 0.20 -0.87 0.92 -0.51 0.95 0.00 0.00 175.26 175.96 3kcr s LEU 42 N 2.05 3.04 -0.18 1.83 1.02 -0.75 -3.02 118.68 122.67 3kcr s LEU 42 Ca 0.06 0.40 -0.22 0.00 0.02 0.00 0.00 54.13 54.39 3kcr s LEU 42 Cb -0.16 -3.15 -0.02 0.00 0.02 0.00 0.00 46.19 42.87 3kcr s LEU 42 CO -0.24 -1.35 0.70 -0.62 0.02 0.00 0.00 176.35 174.87 3kcr s ASP 43 N -4.44 6.80 -0.96 2.29 2.15 -1.25 -2.49 116.67 118.77 3kcr s ASP 43 Ca 0.58 0.97 -0.01 0.00 0.43 0.00 0.00 52.55 54.52 3kcr s ASP 43 Cb -0.11 -2.39 0.31 0.00 -0.30 0.00 0.00 42.92 40.43 3kcr s ASP 43 CO 0.43 -0.31 1.43 1.57 -0.17 0.00 0.00 175.17 178.13 3kcr n HIS 44 N 5.04 2.74 -1.26 -5.34 -0.00 -1.25 -3.65 115.22 111.50 3kcr n HIS 44 Ca 0.01 -2.92 0.00 0.00 -0.00 0.00 0.00 57.72 54.81 3kcr n HIS 44 Cb 0.49 -1.07 0.00 0.00 -0.00 0.00 0.00 29.99 29.41 3kcr n HIS 44 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 176.34 172.87 3kcr n ASP 45 N 0.72 0.00 0.00 0.26 2.03 -1.26 -4.69 116.55 113.61 3kcr n ASP 45 Ca 0.33 -0.48 0.00 0.00 0.52 0.00 0.00 54.79 55.16 3kcr n ASP 45 Cb 0.33 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.73 3kcr n ASP 45 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 3kcr n LYS 46 N 0.00 0.00 0.11 -0.67 4.76 -1.26 -4.41 118.16 116.69 3kcr n LYS 46 Ca 0.00 0.00 0.18 0.00 -2.87 0.00 0.00 58.31 55.62 3kcr n LYS 46 Cb 0.12 -0.17 0.75 0.00 -1.84 0.00 0.00 35.03 33.89 3kcr n LYS 46 CO 0.00 0.00 0.00 0.28 -1.37 0.00 0.00 177.40 176.31 3kcr h VAL 47 N 0.00 0.60 -0.04 -0.18 2.07 -1.88 0.14 116.25 116.96 3kcr h VAL 47 Ca 0.00 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.55 3kcr h VAL 47 Cb 0.34 0.78 -0.04 0.00 -1.52 0.00 0.00 31.29 30.85 3kcr h VAL 47 CO 0.00 0.00 -0.15 -0.03 0.02 0.00 0.00 177.57 177.41 3kcr h MET 48 N 0.00 -0.22 0.00 1.57 -1.53 -1.79 0.31 114.93 113.26 3kcr h MET 48 Ca 0.16 0.02 -0.08 0.00 -3.44 0.00 0.00 59.70 56.36 3kcr h MET 48 Cb 0.76 0.05 -0.01 0.00 -0.55 0.00 0.00 31.60 31.85 3kcr h MET 48 CO -0.00 -0.15 -0.37 -0.91 0.14 0.00 0.00 176.91 175.61 3kcr h ASN 49 N -0.23 0.00 -0.16 1.39 4.21 -0.97 -2.41 115.58 117.41 3kcr h ASN 49 Ca 0.06 0.00 -0.15 0.00 1.21 0.00 0.00 56.30 57.43 3kcr h ASN 49 Cb 0.32 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.52 3kcr h ASN 49 CO -0.17 0.37 -0.47 0.24 -1.29 0.00 0.00 177.43 176.11 3kcr h MET 50 N 0.00 0.60 0.00 0.81 2.86 -1.13 -3.30 114.93 114.77 3kcr h MET 50 Ca -0.00 -0.43 0.00 0.00 -2.06 0.00 0.00 59.70 57.21 3kcr h MET 50 Cb 0.74 0.07 0.00 0.00 0.06 0.00 0.00 31.60 32.47 3kcr h MET 50 CO 0.05 1.05 0.00 0.00 1.06 0.00 0.00 176.91 179.07 3kcr n GLN 51 N -4.22 0.07 -0.27 1.72 10.64 0.11 -2.33 117.38 123.11 3kcr n GLN 51 Ca -0.07 0.46 -0.02 0.00 -1.83 0.00 0.00 57.00 55.55 3kcr n GLN 51 Cb 0.58 -1.69 0.16 0.00 -0.86 0.00 0.00 30.24 28.43 3kcr n GLN 51 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 3kcr h ALA 52 N 2.17 1.30 -2.93 2.61 0.00 -1.64 -3.44 119.26 117.32 3kcr h ALA 52 Ca 0.00 -0.11 -0.54 0.00 0.00 0.00 0.00 54.91 54.27 3kcr h ALA 52 Cb 0.13 -0.32 0.10 0.00 0.00 0.00 0.00 17.79 17.70 3kcr h ALA 52 CO 0.00 0.59 0.67 0.15 0.00 0.00 0.00 179.25 180.66 3kcr s LYS 53 N -5.78 3.83 0.23 0.00 1.02 -0.98 -4.93 119.74 113.12 3kcr s LYS 53 Ca -0.12 2.32 -0.07 0.00 0.02 0.00 0.00 55.97 58.13 3kcr s LYS 53 Cb 0.17 -2.72 0.28 0.00 -0.52 0.00 0.00 37.83 35.04 3kcr s LYS 53 CO 0.81 -0.67 1.85 0.00 -0.92 0.00 0.00 175.35 176.42 3kcr h ALA 54 N 2.52 1.08 -1.10 5.17 0.00 -1.92 -3.01 119.26 122.01 3kcr h ALA 54 Ca -0.50 -0.01 0.35 0.00 0.00 0.00 0.00 54.91 54.75 3kcr h ALA 54 Cb 1.26 -0.22 -0.14 0.00 0.00 0.00 0.00 17.79 18.68 3kcr h ALA 54 CO 0.62 0.25 0.66 0.93 0.00 0.00 0.00 179.25 181.71 3kcr h GLU 55 N 0.92 0.23 -0.24 0.00 5.08 -1.92 0.21 114.58 118.86 3kcr h GLU 55 Ca 0.34 -0.01 0.06 0.00 -1.00 0.00 0.00 59.36 58.75 3kcr h GLU 55 Cb 0.12 -0.05 -0.06 0.00 0.50 0.00 0.00 28.75 29.26 3kcr h GLU 55 CO -0.15 0.15 -0.16 0.35 -1.00 0.00 0.00 179.01 178.20 3kcr h PHE 56 N 0.24 -0.40 -0.07 4.33 3.57 -1.75 0.35 116.94 123.21 3kcr h PHE 56 Ca 0.75 0.03 0.00 0.00 3.53 0.00 0.00 57.97 62.28 3kcr h PHE 56 Cb 1.95 0.21 0.00 0.00 2.79 0.00 0.00 35.95 40.91 3kcr h PHE 56 CO -0.01 -0.23 0.00 0.66 -2.23 0.00 0.00 178.31 176.50 3kcr n TYR 57 N -5.32 0.08 -2.71 0.41 4.02 0.54 -4.37 117.16 109.81 3kcr n TYR 57 Ca -0.01 -0.04 -0.04 0.00 -0.01 0.00 0.00 57.90 57.80 3kcr n TYR 57 Cb 0.24 0.00 0.10 0.00 -0.02 0.00 0.00 39.34 39.66 3kcr n TYR 57 CO 0.00 0.00 0.00 0.43 -1.01 0.00 0.00 176.86 176.28 3kcr n SER 58 N -0.09 -0.75 0.00 7.72 7.64 -0.06 -4.85 113.62 123.23 3kcr n SER 58 Ca 0.18 -2.31 0.00 0.00 1.01 0.00 0.00 58.87 57.74 3kcr n SER 58 Cb 0.27 0.45 0.00 0.00 -1.01 0.00 0.00 64.21 63.91 3kcr n SER 58 CO 0.00 0.00 0.00 1.21 -3.01 0.00 0.00 175.04 173.24 3kcr n GLU 59 N -0.94 0.00 -1.72 1.43 2.13 0.11 -4.32 120.64 117.33 3kcr n GLU 59 Ca -0.06 0.00 -0.43 0.00 0.66 0.00 0.00 57.16 57.33 3kcr n GLU 59 Cb 0.85 0.00 -0.02 0.00 0.27 0.00 0.00 31.44 32.54 3kcr n GLU 59 CO 0.00 0.00 0.00 1.33 -0.41 0.00 0.00 177.13 178.05 3kcr n VAL 60 N -0.08 1.13 -4.94 6.31 0.24 -1.26 -4.49 118.33 115.24 3kcr n VAL 60 Ca 0.00 -0.28 -0.29 0.00 -2.04 0.00 0.00 64.34 61.72 3kcr n VAL 60 Cb 0.00 -1.78 -0.15 0.00 -1.47 0.00 0.00 33.84 30.45 3kcr n VAL 60 CO 0.00 0.00 0.00 -0.76 -2.14 0.00 0.00 176.83 173.93 3kcr s LEU 61 N -0.42 2.14 -0.23 1.34 1.02 0.57 -1.07 118.68 122.02 3kcr s LEU 61 Ca 0.64 -0.54 -0.01 0.00 0.02 0.00 0.00 54.13 54.23 3kcr s LEU 61 Cb -0.55 -1.23 0.07 0.00 0.02 0.00 0.00 46.19 44.50 3kcr s LEU 61 CO 0.51 0.25 0.03 0.42 0.02 0.00 0.00 176.35 177.58 3kcr s THR 62 N -0.75 0.90 -0.47 5.49 -4.23 0.04 -0.35 115.64 116.27 3kcr s THR 62 Ca 0.10 -0.96 -0.20 0.00 -1.18 0.00 0.00 61.69 59.45 3kcr s THR 62 Cb -0.10 -1.41 0.04 0.00 1.34 0.00 0.00 72.50 72.37 3kcr s THR 62 CO 0.01 -0.30 0.64 -0.63 -0.54 0.00 0.00 174.62 173.81 3kcr s ILE 63 N 1.66 4.83 -0.50 2.99 1.01 -0.43 -2.72 121.20 128.04 3kcr s ILE 63 Ca 0.00 -0.13 -0.28 0.00 0.00 0.00 0.00 60.65 60.24 3kcr s ILE 63 Cb -0.18 -4.25 -0.00 0.00 0.01 0.00 0.00 42.46 38.04 3kcr s ILE 63 CO -0.12 -0.70 1.59 -0.69 0.00 0.00 0.00 174.94 175.03 3kcr s VAL 64 N 2.78 3.65 -0.12 2.92 1.01 -0.04 -2.41 120.40 128.19 3kcr s VAL 64 Ca 0.20 0.57 0.01 0.00 0.00 0.00 0.00 61.98 62.75 3kcr s VAL 64 Cb -0.16 -4.13 -0.01 0.00 0.00 0.00 0.00 36.38 32.08 3kcr s VAL 64 CO 0.16 -0.90 -0.17 -0.69 0.00 0.00 0.00 175.10 173.51 3kcr s VAL 65 N 6.79 2.73 0.00 2.92 1.01 -0.63 -3.32 120.40 129.90 3kcr s VAL 65 Ca 0.62 -0.78 0.00 0.00 0.00 0.00 0.00 61.98 61.83 3kcr s VAL 65 Cb -0.14 -2.12 0.00 0.00 0.00 0.00 0.00 36.38 34.12 3kcr s VAL 65 CO 0.27 0.54 0.00 0.47 0.00 0.00 0.00 175.10 176.38 3kcr n ASP 66 N 3.52 0.00 -0.01 3.32 8.00 -1.23 -2.16 116.55 127.98 3kcr n ASP 66 Ca -0.18 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.32 3kcr n ASP 66 Cb 0.53 0.00 -0.04 0.00 -0.02 0.00 0.00 41.12 41.58 3kcr n ASP 66 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3kcr n GLY 67 N 0.00 -0.26 3.76 0.44 0.00 -1.26 -5.03 105.19 102.83 3kcr n GLY 67 Ca 0.00 -0.11 -0.29 0.00 0.00 0.00 0.00 46.02 45.62 3kcr n GLY 67 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kcr s LYS 68 N -2.28 0.74 -0.04 1.61 -2.85 -0.92 -4.92 119.74 111.08 3kcr s LYS 68 Ca -0.02 0.23 -0.03 0.00 -1.00 0.00 0.00 55.97 55.15 3kcr s LYS 68 Cb 0.03 -1.80 0.02 0.00 -2.06 0.00 0.00 37.83 34.02 3kcr s LYS 68 CO 0.23 -2.45 0.10 -2.00 0.10 0.00 0.00 175.35 171.32 3kcr s GLU 69 N -5.29 0.08 -0.07 1.78 2.12 -1.26 -1.61 118.70 114.45 3kcr s GLU 69 Ca 0.66 0.20 0.00 0.00 0.36 0.00 0.00 54.97 56.19 3kcr s GLU 69 Cb -0.14 -0.06 0.02 0.00 0.26 0.00 0.00 34.13 34.22 3kcr s GLU 69 CO 0.54 -0.08 -0.05 0.42 -0.54 0.00 0.00 175.26 175.56 3kcr s ILE 70 N 0.52 0.69 -0.24 -3.70 1.01 -1.01 -4.89 121.20 113.57 3kcr s ILE 70 Ca -0.04 -0.13 -0.22 0.00 0.00 0.00 0.00 60.65 60.26 3kcr s ILE 70 Cb -0.06 -0.74 -0.01 0.00 0.01 0.00 0.00 42.46 41.66 3kcr s ILE 70 CO -0.02 0.29 0.71 -0.75 0.00 0.00 0.00 174.94 175.17 3kcr s LYS 71 N 1.43 4.15 0.39 2.79 2.20 -1.26 -1.31 119.74 128.14 3kcr s LYS 71 Ca -0.02 0.72 0.04 0.00 -0.36 0.00 0.00 55.97 56.35 3kcr s LYS 71 Cb -0.13 -3.64 -0.03 0.00 -1.51 0.00 0.00 37.83 32.52 3kcr s LYS 71 CO -0.03 -0.44 0.14 0.14 -0.36 0.00 0.00 175.35 174.79 3kcr s VAL 72 N 2.59 0.55 0.06 4.02 -7.23 0.52 -3.01 120.40 117.90 3kcr s VAL 72 Ca 0.30 -2.00 0.07 0.00 -1.81 0.00 0.00 61.98 58.54 3kcr s VAL 72 Cb -0.15 -2.38 -0.03 0.00 0.56 0.00 0.00 36.38 34.38 3kcr s VAL 72 CO 0.08 0.00 -0.19 -0.75 -0.31 0.00 0.00 175.10 173.93 3kcr s LYS 73 N -3.70 1.22 -0.47 4.82 2.47 -0.11 -0.32 119.74 123.64 3kcr s LYS 73 Ca 0.26 -0.97 -0.29 0.00 -1.56 0.00 0.00 55.97 53.41 3kcr s LYS 73 Cb 0.03 -1.35 0.02 0.00 -1.46 0.00 0.00 37.83 35.07 3kcr s LYS 73 CO 0.16 0.33 1.29 0.00 0.16 0.00 0.00 175.35 177.29 3kcr s ALA 74 N -0.93 3.04 0.00 3.13 0.00 -1.26 -1.83 121.76 123.91 3kcr s ALA 74 Ca 0.06 -0.41 0.00 0.00 0.00 0.00 0.00 51.96 51.61 3kcr s ALA 74 Cb -0.09 -3.96 0.00 0.00 0.00 0.00 0.00 23.12 19.07 3kcr s ALA 74 CO 0.02 -2.45 0.00 0.94 0.00 0.00 0.00 175.76 174.27 3kcr n GLN 75 N 8.12 0.00 -3.67 0.00 -0.06 -0.65 -4.90 117.38 116.22 3kcr n GLN 75 Ca 0.14 0.00 -0.21 0.00 -2.00 0.00 0.00 57.00 54.92 3kcr n GLN 75 Cb 0.49 -0.06 -0.01 0.00 -4.06 0.00 0.00 30.24 26.59 3kcr n GLN 75 CO 0.00 0.00 0.00 -0.51 -0.20 0.00 0.00 177.06 176.35 3kcr s ASP 76 N -1.00 6.20 -0.23 1.69 -0.00 -0.82 -4.96 116.67 117.55 3kcr s ASP 76 Ca 0.00 0.09 -0.03 0.00 -0.00 0.00 0.00 52.55 52.61 3kcr s ASP 76 Cb 0.00 -1.72 0.12 0.00 -0.00 0.00 0.00 42.92 41.32 3kcr s ASP 76 CO 0.00 -0.24 0.35 0.54 -0.00 0.00 0.00 175.17 175.81 3kcr s VAL 77 N -2.13 -0.54 -0.76 -1.27 0.11 -1.26 -1.23 120.40 113.32 3kcr s VAL 77 Ca 0.39 -0.04 -0.17 0.00 -2.93 0.00 0.00 61.98 59.22 3kcr s VAL 77 Cb -0.09 -0.76 0.15 0.00 -1.53 0.00 0.00 36.38 34.15 3kcr s VAL 77 CO 0.31 -0.11 0.82 -1.10 -3.33 0.00 0.00 175.10 171.70 3kcr s GLN 78 N 2.50 3.38 0.78 1.54 -0.21 0.53 -4.98 119.66 123.20 3kcr s GLN 78 Ca 0.10 -1.85 -0.12 0.00 0.02 0.00 0.00 55.36 53.51 3kcr s GLN 78 Cb -0.15 -4.49 0.06 0.00 1.00 0.00 0.00 33.01 29.43 3kcr s GLN 78 CO -0.14 -1.51 1.16 -0.98 -2.12 0.00 0.00 175.29 171.70 3kcr s ARG 79 N 1.76 2.21 0.10 2.91 1.70 -1.26 -0.88 118.95 125.49 3kcr s ARG 79 Ca 0.19 0.21 -0.22 0.00 -0.47 0.00 0.00 55.73 55.43 3kcr s ARG 79 Cb -0.15 -1.97 -0.07 0.00 -0.57 0.00 0.00 34.95 32.19 3kcr s ARG 79 CO -0.03 -1.44 0.68 -1.01 -1.08 0.00 0.00 175.30 172.41 3kcr s HIS 80 N -3.52 3.82 -1.07 5.89 3.76 0.37 -4.71 115.29 119.84 3kcr s HIS 80 Ca 0.61 1.43 0.12 0.00 -0.15 0.00 0.00 55.06 57.07 3kcr s HIS 80 Cb -0.11 -2.66 0.52 0.00 1.11 0.00 0.00 32.58 31.44 3kcr s HIS 80 CO 0.50 0.49 1.36 -0.35 -0.85 0.00 0.00 174.74 175.89 3kcr n PRO 81 N 1.93 3.09 0.00 8.40 -0.04 -1.26 -2.79 135.00 144.33 3kcr n PRO 81 Ca -0.07 -2.02 0.00 0.00 -0.04 0.00 0.00 63.50 61.36 3kcr n PRO 81 Cb 0.50 -1.78 0.00 0.00 -0.04 0.00 0.00 33.50 32.18 3kcr n PRO 81 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3kcr n TYR 82 N 0.64 0.00 -3.94 0.54 4.02 -1.26 -4.98 117.16 112.18 3kcr n TYR 82 Ca 0.18 0.00 -0.27 0.00 -0.01 0.00 0.00 57.90 57.80 3kcr n TYR 82 Cb 0.72 0.00 -0.17 0.00 -0.02 0.00 0.00 39.34 39.87 3kcr n TYR 82 CO 0.00 0.00 0.00 0.21 -1.01 0.00 0.00 176.86 176.06 3kcr s LYS 83 N -1.58 1.56 0.00 -0.72 2.20 -1.12 -5.02 119.74 115.06 3kcr s LYS 83 Ca 0.00 -0.27 0.29 0.00 -0.36 0.00 0.00 55.97 55.63 3kcr s LYS 83 Cb 0.00 -1.60 1.60 0.00 -1.51 0.00 0.00 37.83 36.32 3kcr s LYS 83 CO 0.00 -0.25 2.03 -0.35 -0.36 0.00 0.00 175.35 176.42 3kcr n PRO 84 N 4.89 0.68 -1.31 4.03 -0.04 -1.24 -2.87 135.00 139.15 3kcr n PRO 84 Ca -0.13 0.01 -0.36 0.00 -0.04 0.00 0.00 63.50 62.97 3kcr n PRO 84 Cb 0.50 -1.50 0.06 0.00 -0.04 0.00 0.00 33.50 32.52 3kcr n PRO 84 CO 0.00 0.00 0.00 1.17 -0.04 0.00 0.00 175.50 176.63 3kcr n LYS 85 N -1.13 0.36 -3.69 0.54 4.81 -1.26 -4.39 118.16 113.40 3kcr n LYS 85 Ca 0.18 0.16 -0.21 0.00 -0.87 0.00 0.00 58.31 57.57 3kcr n LYS 85 Cb 0.16 -1.83 -0.03 0.00 0.02 0.00 0.00 35.03 33.35 3kcr n LYS 85 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 3kcr s LEU 86 N -0.18 3.48 0.00 3.14 1.43 -1.26 -0.48 118.68 124.81 3kcr s LEU 86 Ca 0.66 -0.64 0.00 0.00 -1.03 0.00 0.00 54.13 53.13 3kcr s LEU 86 Cb -0.37 -2.12 0.00 0.00 0.03 0.00 0.00 46.19 43.74 3kcr s LEU 86 CO 0.57 -0.51 0.00 0.00 0.23 0.00 0.00 176.35 176.64 3kcr n GLN 87 N -1.46 1.32 -3.58 1.70 -0.00 -0.06 -4.75 117.38 110.55 3kcr n GLN 87 Ca 0.01 0.00 -0.07 0.00 -0.00 0.00 0.00 57.00 56.94 3kcr n GLN 87 Cb 0.61 -0.11 -0.04 0.00 -0.00 0.00 0.00 30.24 30.70 3kcr n GLN 87 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.06 175.48 3kcr s HIS 88 N -0.00 -0.25 -0.23 2.61 5.04 -1.01 -3.04 115.29 118.41 3kcr s HIS 88 Ca 0.00 0.32 -0.12 0.00 -1.54 0.00 0.00 55.06 53.72 3kcr s HIS 88 Cb 0.00 0.49 0.07 0.00 0.04 0.00 0.00 32.58 33.18 3kcr s HIS 88 CO 0.00 -0.29 0.55 -1.50 -2.34 0.00 0.00 174.74 171.16 3kcr s ILE 89 N -1.78 -0.13 0.01 0.89 2.07 -1.20 -0.35 121.20 120.72 3kcr s ILE 89 Ca 0.04 0.05 -0.23 0.00 -1.41 0.00 0.00 60.65 59.10 3kcr s ILE 89 Cb -0.01 -0.81 -0.05 0.00 0.13 0.00 0.00 42.46 41.73 3kcr s ILE 89 CO -0.04 0.02 0.69 -1.81 -1.91 0.00 0.00 174.94 171.90 3kcr s ASP 90 N 1.69 7.09 -0.06 4.50 1.01 -0.36 -0.81 116.67 129.74 3kcr s ASP 90 Ca -0.09 1.31 0.04 0.00 0.71 0.00 0.00 52.55 54.51 3kcr s ASP 90 Cb -0.07 -2.42 0.00 0.00 1.01 0.00 0.00 42.92 41.43 3kcr s ASP 90 CO -0.16 0.03 -0.17 -0.36 0.21 0.00 0.00 175.17 174.71 3kcr s PHE 91 N 0.02 1.80 -0.17 4.23 0.40 0.14 -1.63 117.98 122.76 3kcr s PHE 91 Ca 0.36 -0.59 -0.01 0.00 -0.60 0.00 0.00 56.93 56.08 3kcr s PHE 91 Cb -0.19 -1.23 -0.00 0.00 0.51 0.00 0.00 43.02 42.10 3kcr s PHE 91 CO 0.20 -0.23 -0.12 0.08 0.70 0.00 0.00 175.22 175.85 3kcr s VAL 92 N 0.23 2.90 -0.48 -0.44 1.01 -0.76 -0.22 120.40 122.63 3kcr s VAL 92 Ca -0.09 -0.68 -0.27 0.00 0.00 0.00 0.00 61.98 60.94 3kcr s VAL 92 Cb -0.14 -2.25 -0.08 0.00 0.00 0.00 0.00 36.38 33.91 3kcr s VAL 92 CO 0.04 0.49 2.41 0.54 0.00 0.00 0.00 175.10 178.58 3kcr n ARG 93 N 4.18 1.09 0.00 2.72 1.74 -0.49 -0.94 116.66 124.97 3kcr n ARG 93 Ca -0.19 0.07 0.00 0.00 -0.77 0.00 0.00 57.85 56.96 3kcr n ARG 93 Cb 0.52 -3.28 0.00 0.00 -1.02 0.00 0.00 32.46 28.68 3kcr n ARG 93 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11