#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kcr n GLN 2 N 0.00 1.82 -3.01 2.12 10.64 -1.26 -4.76 117.38 122.92 3kcr n GLN 2 Ca 0.00 -2.86 -0.41 0.00 -1.83 0.00 0.00 57.00 51.90 3kcr n GLN 2 Cb 0.00 -1.65 -0.05 0.00 -0.86 0.00 0.00 30.24 27.67 3kcr n GLN 2 CO 0.00 0.00 0.00 0.08 -1.83 0.00 0.00 177.06 175.31 3kcr s VAL 3 N -2.99 4.90 -0.19 -0.39 1.01 -1.26 -0.99 120.40 120.50 3kcr s VAL 3 Ca 0.37 1.25 -0.09 0.00 0.00 0.00 0.00 61.98 63.51 3kcr s VAL 3 Cb 0.33 -4.04 -0.05 0.00 0.00 0.00 0.00 36.38 32.63 3kcr s VAL 3 CO 0.02 -0.07 0.11 -0.63 0.00 0.00 0.00 175.10 174.53 3kcr s ILE 4 N 2.70 5.21 0.94 2.22 1.01 0.13 -1.23 121.20 132.19 3kcr s ILE 4 Ca 0.30 0.12 -0.11 0.00 0.00 0.00 0.00 60.65 60.95 3kcr s ILE 4 Cb -0.15 -3.36 0.12 0.00 0.01 0.00 0.00 42.46 39.07 3kcr s ILE 4 CO 0.09 0.46 0.87 0.18 0.00 0.00 0.00 174.94 176.55 3kcr n LEU 5 N 3.38 1.87 0.00 2.97 4.77 0.17 0.11 117.00 130.28 3kcr n LEU 5 Ca -0.17 0.36 0.00 0.00 -0.03 0.00 0.00 56.01 56.17 3kcr n LEU 5 Cb 0.52 -1.37 0.00 0.00 -2.33 0.00 0.00 43.42 40.24 3kcr n LEU 5 CO 0.36 -2.72 0.00 -0.11 -1.33 0.00 0.00 177.39 173.59 3kcr n LEU 6 N -3.25 0.00 -3.89 2.23 7.94 -1.26 -0.22 117.00 118.55 3kcr n LEU 6 Ca 0.10 0.00 -0.10 0.00 -1.11 0.00 0.00 56.01 54.90 3kcr n LEU 6 Cb 0.53 0.00 -0.09 0.00 0.53 0.00 0.00 43.42 44.39 3kcr n LEU 6 CO 0.50 0.01 -0.15 -1.81 -1.11 0.00 0.00 177.39 174.82 3kcr s ASP 7 N 0.00 0.10 0.50 1.96 1.01 -0.62 -4.34 116.67 115.29 3kcr s ASP 7 Ca 0.00 -0.45 -0.23 0.00 0.71 0.00 0.00 52.55 52.58 3kcr s ASP 7 Cb 0.00 0.26 -0.06 0.00 1.01 0.00 0.00 42.92 44.13 3kcr s ASP 7 CO 0.00 -0.53 1.39 -0.54 0.21 0.00 0.00 175.17 175.70 3kcr s LYS 8 N -2.58 3.38 0.10 8.23 3.01 -1.15 -3.98 119.74 126.75 3kcr s LYS 8 Ca -0.05 2.32 -0.12 0.00 -1.01 0.00 0.00 55.97 57.11 3kcr s LYS 8 Cb -0.01 -2.43 0.01 0.00 -1.01 0.00 0.00 37.83 34.39 3kcr s LYS 8 CO -0.04 -1.03 0.27 0.14 0.51 0.00 0.00 175.35 175.20 3kcr s VAL 9 N -1.26 0.11 -2.61 3.17 -7.23 -1.17 -4.93 120.40 106.48 3kcr s VAL 9 Ca 0.67 -0.93 0.26 0.00 -1.81 0.00 0.00 61.98 60.16 3kcr s VAL 9 Cb -0.42 -1.25 0.43 0.00 0.56 0.00 0.00 36.38 35.70 3kcr s VAL 9 CO 0.52 -0.52 1.56 0.00 -0.31 0.00 0.00 175.10 176.35 3kcr n ALA 10 N -0.08 2.52 -1.52 1.32 0.00 -1.26 -4.40 120.51 117.09 3kcr n ALA 10 Ca -0.16 -0.56 0.00 0.00 0.00 0.00 0.00 53.44 52.72 3kcr n ALA 10 Cb 0.63 -1.03 0.00 0.00 0.00 0.00 0.00 19.45 19.04 3kcr n ALA 10 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 3kcr n ASN 11 N 0.62 0.00 -4.33 0.00 3.02 -1.26 -5.11 115.26 108.19 3kcr n ASN 11 Ca 0.17 0.00 -0.22 0.00 -0.03 0.00 0.00 54.58 54.50 3kcr n ASN 11 Cb 0.44 0.00 -0.11 0.00 -0.61 0.00 0.00 39.78 39.50 3kcr n ASN 11 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 3kcr s LEU 12 N 0.00 2.44 0.00 3.41 1.43 -1.26 -5.07 118.68 119.63 3kcr s LEU 12 Ca 0.00 -0.86 0.00 0.00 -1.03 0.00 0.00 54.13 52.24 3kcr s LEU 12 Cb 0.00 -0.83 0.00 0.00 0.03 0.00 0.00 46.19 45.39 3kcr s LEU 12 CO 0.00 -0.04 0.00 0.61 0.23 0.00 0.00 176.35 177.15 3kcr n GLY 13 N 0.28 -1.06 0.00 -3.19 0.00 -1.26 -4.79 105.19 95.17 3kcr n GLY 13 Ca -0.13 -1.64 0.00 0.00 0.00 0.00 0.00 46.02 44.25 3kcr n GLY 13 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3kcr n SER 14 N -1.35 0.00 0.00 1.61 7.64 -1.26 -3.04 113.62 117.22 3kcr n SER 14 Ca 0.00 -0.83 0.00 0.00 1.01 0.00 0.00 58.87 59.05 3kcr n SER 14 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 3kcr n SER 14 CO 0.00 0.00 0.00 -0.11 -3.01 0.00 0.00 175.04 171.92 3kcr n LEU 15 N 0.00 0.00 -2.45 -3.43 7.94 -1.26 -1.59 117.00 116.21 3kcr n LEU 15 Ca 0.00 0.00 -0.08 0.00 -1.11 0.00 0.00 56.01 54.82 3kcr n LEU 15 Cb 0.27 0.00 0.04 0.00 0.53 0.00 0.00 43.42 44.26 3kcr n LEU 15 CO 0.00 0.00 0.02 0.61 -1.11 0.00 0.00 177.39 176.91 3kcr n GLY 16 N 0.00 -0.22 3.28 -3.96 0.00 0.69 -4.81 105.19 100.17 3kcr n GLY 16 Ca 0.00 0.18 -0.12 0.00 0.00 0.00 0.00 46.02 46.08 3kcr n GLY 16 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3kcr s ASP 17 N -3.23 -0.46 -0.56 1.61 1.01 -1.25 -4.75 116.67 109.04 3kcr s ASP 17 Ca 0.24 0.84 -0.25 0.00 0.71 0.00 0.00 52.55 54.10 3kcr s ASP 17 Cb -0.03 0.79 0.04 0.00 1.01 0.00 0.00 42.92 44.73 3kcr s ASP 17 CO 0.41 -0.16 0.97 -1.58 0.21 0.00 0.00 175.17 175.01 3kcr s GLN 18 N 0.77 3.34 0.50 8.23 2.00 -1.26 0.46 119.66 133.69 3kcr s GLN 18 Ca -0.05 -0.22 -0.05 0.00 -2.00 0.00 0.00 55.36 53.04 3kcr s GLN 18 Cb -0.05 -4.05 -0.03 0.00 0.80 0.00 0.00 33.01 29.68 3kcr s GLN 18 CO -0.06 -1.52 0.79 0.14 -0.50 0.00 0.00 175.29 174.15 3kcr s VAL 19 N 4.07 4.62 0.00 1.34 -7.23 -0.36 -4.99 120.40 117.85 3kcr s VAL 19 Ca 0.32 0.09 0.00 0.00 -1.81 0.00 0.00 61.98 60.58 3kcr s VAL 19 Cb -0.12 -3.76 0.00 0.00 0.56 0.00 0.00 36.38 33.06 3kcr s VAL 19 CO 0.20 -0.73 0.59 0.59 -0.31 0.00 0.00 175.10 175.43 3kcr n ASN 20 N -2.29 0.00 -4.73 4.85 3.02 -1.26 -4.29 115.26 110.56 3kcr n ASN 20 Ca 0.01 -1.25 -0.35 0.00 -0.03 0.00 0.00 54.58 52.96 3kcr n ASN 20 Cb 0.56 -0.05 0.08 0.00 -0.61 0.00 0.00 39.78 39.76 3kcr n ASN 20 CO 0.00 0.00 0.00 0.54 -2.62 0.00 0.00 177.26 175.18 3kcr s VAL 21 N 0.00 2.20 0.78 2.41 0.11 -1.26 -4.90 120.40 119.74 3kcr s VAL 21 Ca 0.00 0.11 -0.05 0.00 -2.93 0.00 0.00 61.98 59.11 3kcr s VAL 21 Cb 0.00 -2.84 0.14 0.00 -1.53 0.00 0.00 36.38 32.14 3kcr s VAL 21 CO 0.00 -0.04 1.08 -0.54 -3.33 0.00 0.00 175.10 172.27 3kcr s LYS 22 N -3.67 1.47 0.12 1.54 1.02 -1.26 -4.57 119.74 114.39 3kcr s LYS 22 Ca 0.78 -0.83 -0.23 0.00 0.02 0.00 0.00 55.97 55.71 3kcr s LYS 22 Cb -0.33 -2.19 -0.07 0.00 -0.52 0.00 0.00 37.83 34.73 3kcr s LYS 22 CO 0.42 -1.67 1.69 0.00 -0.92 0.00 0.00 175.35 174.88 3kcr h ALA 23 N -0.82 -0.05 0.00 5.17 0.00 -1.94 -0.99 119.26 120.63 3kcr h ALA 23 Ca -0.39 0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.54 3kcr h ALA 23 Cb 1.26 0.19 0.00 0.00 0.00 0.00 0.00 17.79 19.24 3kcr h ALA 23 CO 0.42 -0.57 0.00 0.41 0.00 0.00 0.00 179.25 179.51 3kcr n GLY 24 N -1.23 -1.26 0.10 0.00 0.00 -1.26 0.01 105.19 101.55 3kcr n GLY 24 Ca -0.05 -0.09 -0.18 0.00 0.00 0.00 0.00 46.02 45.71 3kcr n GLY 24 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 3kcr h TYR 25 N 0.00 0.35 -0.20 1.61 3.20 -1.69 -3.30 116.97 116.93 3kcr h TYR 25 Ca 0.00 -0.25 0.00 0.00 3.14 0.00 0.00 58.73 61.62 3kcr h TYR 25 Cb 0.37 -0.02 0.00 0.00 1.54 0.00 0.00 36.73 38.62 3kcr h TYR 25 CO 0.00 1.18 0.00 0.00 -1.64 0.00 0.00 178.16 177.70 3kcr n ALA 26 N -2.64 2.85 -3.97 1.82 0.00 -0.03 -2.13 120.51 116.42 3kcr n ALA 26 Ca -0.12 -0.59 -0.31 0.00 0.00 0.00 0.00 53.44 52.42 3kcr n ALA 26 Cb 0.68 -1.03 -0.16 0.00 0.00 0.00 0.00 19.45 18.95 3kcr n ALA 26 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 3kcr s ARG 27 N -1.61 1.81 -1.84 0.00 1.81 0.10 -4.21 118.95 115.01 3kcr s ARG 27 Ca 0.18 -1.03 0.00 0.00 -1.72 0.00 0.00 55.73 53.16 3kcr s ARG 27 Cb 0.13 -2.61 0.00 0.00 -0.45 0.00 0.00 34.95 32.01 3kcr s ARG 27 CO 0.07 -0.56 0.00 0.09 -0.68 0.00 0.00 175.30 174.21 3kcr n ASN 28 N 4.63 -5.70 -0.41 0.23 3.02 0.40 -4.57 115.26 112.86 3kcr n ASN 28 Ca -0.13 0.11 0.00 0.00 -0.03 0.00 0.00 54.58 54.54 3kcr n ASN 28 Cb 0.44 -4.82 0.00 0.00 -0.61 0.00 0.00 39.78 34.79 3kcr n ASN 28 CO 0.00 0.00 0.00 0.33 -2.62 0.00 0.00 177.26 174.97 3kcr n PHE 29 N -3.60 0.00 0.00 3.10 7.35 -1.00 -4.88 117.46 118.43 3kcr n PHE 29 Ca -0.23 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.46 3kcr n PHE 29 Cb 0.68 0.11 0.00 0.00 0.35 0.00 0.00 39.48 40.62 3kcr n PHE 29 CO 0.00 0.00 0.00 -0.11 -0.76 0.00 0.00 176.76 175.89 3kcr n LEU 30 N 0.00 0.00 -4.18 -2.13 7.94 -0.90 -4.80 117.00 112.93 3kcr n LEU 30 Ca 0.00 0.00 -0.14 0.00 -1.11 0.00 0.00 56.01 54.76 3kcr n LEU 30 Cb 0.57 0.00 -0.11 0.00 0.53 0.00 0.00 43.42 44.42 3kcr n LEU 30 CO 0.00 0.00 -0.42 0.68 -1.11 0.00 0.00 177.39 176.54 3kcr s VAL 31 N 0.00 0.96 -0.47 1.96 -7.23 -1.26 -2.66 120.40 111.69 3kcr s VAL 31 Ca 0.00 -1.65 -0.23 0.00 -1.81 0.00 0.00 61.98 58.29 3kcr s VAL 31 Cb 0.00 -1.37 0.03 0.00 0.56 0.00 0.00 36.38 35.60 3kcr s VAL 31 CO 0.00 -0.56 0.78 -2.84 -0.31 0.00 0.00 175.10 172.17 3kcr s PRO 32 N -2.80 3.35 0.00 4.82 0.02 -1.26 -0.45 135.00 138.67 3kcr s PRO 32 Ca 0.06 -0.24 0.00 0.00 0.02 0.00 0.00 61.00 60.84 3kcr s PRO 32 Cb -0.03 -3.97 0.00 0.00 0.02 0.00 0.00 34.50 30.52 3kcr s PRO 32 CO 0.00 -1.18 0.00 0.94 -0.33 0.00 0.00 177.00 176.43 3kcr n GLN 33 N 6.74 0.00 -0.67 5.54 7.27 -1.25 -4.11 117.38 130.90 3kcr n GLN 33 Ca 0.01 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.08 3kcr n GLN 33 Cb 0.48 0.00 0.00 0.00 2.41 0.00 0.00 30.24 33.13 3kcr n GLN 33 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 3kcr n GLY 34 N 0.00 -3.89 0.00 1.69 0.00 -1.10 -5.03 105.19 96.87 3kcr n GLY 34 Ca 0.00 -0.73 0.00 0.00 0.00 0.00 0.00 46.02 45.29 3kcr n GLY 34 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3kcr n LYS 35 N 0.18 0.00 -3.76 1.61 4.81 -1.09 -4.77 118.16 115.15 3kcr n LYS 35 Ca 0.00 0.00 -0.03 0.00 -0.87 0.00 0.00 58.31 57.41 3kcr n LYS 35 Cb 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 35.03 35.04 3kcr n LYS 35 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 3kcr s ALA 36 N 0.00 -1.71 -0.03 3.14 0.00 -1.26 -4.20 121.76 117.71 3kcr s ALA 36 Ca 0.00 0.13 0.00 0.00 0.00 0.00 0.00 51.96 52.09 3kcr s ALA 36 Cb 0.00 0.62 0.03 0.00 0.00 0.00 0.00 23.12 23.77 3kcr s ALA 36 CO 0.00 -1.05 0.01 0.54 0.00 0.00 0.00 175.76 175.26 3kcr s VAL 37 N -3.06 0.12 1.08 0.00 0.11 0.12 -4.87 120.40 113.90 3kcr s VAL 37 Ca 0.14 0.11 -0.16 0.00 -2.93 0.00 0.00 61.98 59.13 3kcr s VAL 37 Cb -0.01 -0.22 0.23 0.00 -1.53 0.00 0.00 36.38 34.85 3kcr s VAL 37 CO 0.02 0.13 1.14 -2.84 -3.33 0.00 0.00 175.10 170.22 3kcr s PRO 38 N 1.00 -0.27 0.00 1.54 0.02 -1.26 0.18 135.00 136.21 3kcr s PRO 38 Ca -0.10 0.04 0.00 0.00 0.02 0.00 0.00 61.00 60.97 3kcr s PRO 38 Cb -0.13 -1.70 0.00 0.00 0.02 0.00 0.00 34.50 32.69 3kcr s PRO 38 CO -0.02 -3.10 0.00 0.00 -0.33 0.00 0.00 177.00 173.55 3kcr n ALA 39 N -4.35 0.00 -1.99 -1.55 0.00 -0.16 -3.92 120.51 108.55 3kcr n ALA 39 Ca 0.11 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.42 3kcr n ALA 39 Cb 0.59 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 20.02 3kcr n ALA 39 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 3kcr n THR 40 N 0.00 -0.43 -2.32 0.00 -1.04 -1.26 -3.63 114.28 105.61 3kcr n THR 40 Ca 0.00 0.00 -0.11 0.00 -2.04 0.00 0.00 64.05 61.90 3kcr n THR 40 Cb 0.00 -1.84 0.00 0.00 -1.82 0.00 0.00 70.33 66.68 3kcr n THR 40 CO 0.00 0.00 0.00 0.29 -0.64 0.00 0.00 175.07 174.72 3kcr n LYS 41 N -2.34 -1.28 -0.03 -2.82 5.02 -1.26 -4.87 118.16 110.58 3kcr n LYS 41 Ca -0.14 0.50 -0.03 0.00 -2.02 0.00 0.00 58.31 56.61 3kcr n LYS 41 Cb 0.56 -4.54 -0.01 0.00 -0.02 0.00 0.00 35.03 31.02 3kcr n LYS 41 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 3kcr n LYS 42 N -2.11 0.20 -0.31 1.97 4.76 -1.24 -4.42 118.16 117.02 3kcr n LYS 42 Ca -0.11 0.22 0.30 0.00 -2.87 0.00 0.00 58.31 55.85 3kcr n LYS 42 Cb 0.59 -1.00 0.66 0.00 -1.84 0.00 0.00 35.03 33.43 3kcr n LYS 42 CO 0.00 0.00 0.00 -2.95 -1.37 0.00 0.00 177.40 173.08 3kcr h ASN 43 N -0.41 0.16 0.12 4.39 -1.07 -1.79 -3.34 115.58 113.64 3kcr h ASN 43 Ca 0.00 0.03 -0.01 0.00 0.07 0.00 0.00 56.30 56.40 3kcr h ASN 43 Cb 0.32 0.01 -0.00 0.00 -2.07 0.00 0.00 38.32 36.58 3kcr h ASN 43 CO 0.00 0.03 -0.03 0.16 0.07 0.00 0.00 177.43 177.66 3kcr h ILE 44 N 0.14 0.39 0.00 6.14 3.07 -1.90 0.21 117.51 125.55 3kcr h ILE 44 Ca 0.57 -0.13 -0.25 0.00 1.55 0.00 0.00 64.86 66.60 3kcr h ILE 44 Cb 1.96 1.09 -0.04 0.00 -0.27 0.00 0.00 36.82 39.56 3kcr h ILE 44 CO -0.12 0.03 -1.93 -1.84 -1.05 0.00 0.00 178.15 173.23 3kcr n GLU 45 N -3.59 0.41 0.06 0.16 0.00 -1.25 -4.53 120.64 111.90 3kcr n GLU 45 Ca -0.03 0.10 -0.12 0.00 0.00 0.00 0.00 57.16 57.11 3kcr n GLU 45 Cb 0.12 -1.32 -0.05 0.00 0.00 0.00 0.00 31.44 30.19 3kcr n GLU 45 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 177.13 177.87 3kcr h PHE 46 N -0.02 -0.87 -0.35 -1.84 0.05 -1.68 -3.34 116.94 108.89 3kcr h PHE 46 Ca -0.37 0.03 0.07 0.00 3.82 0.00 0.00 57.97 61.52 3kcr h PHE 46 Cb 1.56 0.38 -0.09 0.00 2.00 0.00 0.00 35.95 39.81 3kcr h PHE 46 CO 0.02 -0.41 -0.36 0.74 -0.18 0.00 0.00 178.31 178.12 3kcr h PHE 47 N -0.47 -1.01 -0.80 -0.55 0.04 -1.19 0.68 116.94 113.63 3kcr h PHE 47 Ca 0.06 0.06 0.19 0.00 2.80 0.00 0.00 57.97 61.08 3kcr h PHE 47 Cb 0.55 0.50 -0.12 0.00 2.20 0.00 0.00 35.95 39.08 3kcr h PHE 47 CO -0.34 -0.41 0.22 0.93 -0.60 0.00 0.00 178.31 178.11 3kcr h GLU 48 N -0.31 0.26 -0.12 1.51 3.07 -1.83 -0.42 114.58 116.74 3kcr h GLU 48 Ca 0.15 -0.02 -0.22 0.00 -0.50 0.00 0.00 59.36 58.77 3kcr h GLU 48 Cb 0.56 -0.06 0.01 0.00 -0.84 0.00 0.00 28.75 28.42 3kcr h GLU 48 CO -0.52 0.17 -0.81 0.00 -1.40 0.00 0.00 179.01 176.45 3kcr h ALA 49 N 1.68 0.33 -0.25 3.43 0.00 -1.06 -3.06 119.26 120.33 3kcr h ALA 49 Ca 0.47 -0.62 0.02 0.00 0.00 0.00 0.00 54.91 54.78 3kcr h ALA 49 Cb 0.87 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.64 3kcr h ALA 49 CO -0.56 0.70 0.17 0.00 0.00 0.00 0.00 179.25 179.55 3kcr h ARG 50 N 0.48 0.26 0.00 0.00 3.08 -0.73 -3.15 114.38 114.33 3kcr h ARG 50 Ca -0.06 -0.02 -0.04 0.00 0.07 0.00 0.00 59.98 59.93 3kcr h ARG 50 Cb 1.44 -0.06 -0.01 0.00 0.08 0.00 0.00 29.97 31.42 3kcr h ARG 50 CO 0.16 0.17 -1.23 0.54 -1.07 0.00 0.00 179.97 178.54 3kcr n ARG 51 N -4.50 0.62 0.00 0.04 1.74 -0.22 -2.74 116.66 111.59 3kcr n ARG 51 Ca 0.01 0.10 0.11 0.00 -0.77 0.00 0.00 57.85 57.30 3kcr n ARG 51 Cb 0.12 -1.78 0.63 0.00 -1.02 0.00 0.00 32.46 30.41 3kcr n ARG 51 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3kcr n ALA 52 N -2.24 2.50 0.00 7.54 0.00 -1.17 -3.77 120.51 123.37 3kcr n ALA 52 Ca -0.03 -0.13 -0.01 0.00 0.00 0.00 0.00 53.44 53.27 3kcr n ALA 52 Cb 0.62 -1.34 -0.00 0.00 0.00 0.00 0.00 19.45 18.73 3kcr n ALA 52 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3kcr n GLU 53 N -0.88 0.06 0.13 0.00 1.02 -1.11 -4.97 120.64 114.90 3kcr n GLU 53 Ca 0.16 0.02 -0.11 0.00 -0.02 0.00 0.00 57.16 57.21 3kcr n GLU 53 Cb 0.07 -0.40 -0.06 0.00 -0.02 0.00 0.00 31.44 31.03 3kcr n GLU 53 CO 0.00 0.00 0.00 -0.07 1.18 0.00 0.00 177.13 178.24 3kcr h LEU 54 N -0.12 -0.96 -2.92 -4.62 3.38 -1.63 -3.40 115.31 105.04 3kcr h LEU 54 Ca 0.00 0.09 0.00 0.00 0.09 0.00 0.00 57.88 58.06 3kcr h LEU 54 Cb 0.12 0.34 0.00 0.00 0.09 0.00 0.00 40.66 41.21 3kcr h LEU 54 CO 0.00 -0.39 0.00 -0.62 0.09 0.00 0.00 178.44 177.52 3kcr n GLU 55 N -4.37 0.54 0.00 1.13 -0.58 -1.26 -2.46 120.64 113.63 3kcr n GLU 55 Ca -0.07 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.67 3kcr n GLU 55 Cb 0.28 -1.23 0.00 0.00 -0.57 0.00 0.00 31.44 29.92 3kcr n GLU 55 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3kcr n ALA 56 N 1.36 1.70 -0.27 0.62 0.00 -1.26 -4.55 120.51 118.12 3kcr n ALA 56 Ca 0.00 0.00 0.17 0.00 0.00 0.00 0.00 53.44 53.61 3kcr n ALA 56 Cb 0.27 0.00 0.46 0.00 0.00 0.00 0.00 19.45 20.19 3kcr n ALA 56 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 177.50 179.07 3kcr h LYS 57 N 0.00 0.49 -0.67 0.00 2.10 -1.80 -2.34 116.57 114.35 3kcr h LYS 57 Ca 0.00 -0.03 -0.03 0.00 -2.00 0.00 0.00 60.65 58.59 3kcr h LYS 57 Cb 0.00 -0.11 -0.03 0.00 -0.90 0.00 0.00 32.23 31.19 3kcr h LYS 57 CO 0.00 0.32 0.29 1.25 -2.00 0.00 0.00 179.45 179.31 3kcr h LEU 58 N 0.50 0.88 -1.22 7.07 5.85 -1.77 -3.10 115.31 123.51 3kcr h LEU 58 Ca 0.49 -0.11 0.29 0.00 0.84 0.00 0.00 57.88 59.39 3kcr h LEU 58 Cb 1.08 -0.23 -0.12 0.00 0.37 0.00 0.00 40.66 41.77 3kcr h LEU 58 CO -0.21 0.77 0.66 0.00 -0.34 0.00 0.00 178.44 179.31 3kcr h ALA 59 N 1.36 2.15 0.00 1.25 0.00 -1.66 -2.38 119.26 119.98 3kcr h ALA 59 Ca 0.23 0.11 -0.03 0.00 0.00 0.00 0.00 54.91 55.21 3kcr h ALA 59 Cb 0.15 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 3kcr h ALA 59 CO -0.02 -0.64 -1.82 0.39 0.00 0.00 0.00 179.25 177.16 3kcr n GLU 60 N -4.77 0.62 0.28 0.00 1.02 -1.17 -3.91 120.64 112.70 3kcr n GLU 60 Ca 0.28 -0.14 0.15 0.00 -0.02 0.00 0.00 57.16 57.43 3kcr n GLU 60 Cb 0.94 -1.41 0.79 0.00 -0.02 0.00 0.00 31.44 31.75 3kcr n GLU 60 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 3kcr h VAL 61 N 0.00 0.40 -0.46 2.62 2.07 -1.42 -3.20 116.25 116.25 3kcr h VAL 61 Ca -0.05 -0.45 -0.04 0.00 0.82 0.00 0.00 66.70 66.98 3kcr h VAL 61 Cb 0.92 1.32 -0.02 0.00 -1.52 0.00 0.00 31.29 31.99 3kcr h VAL 61 CO 0.00 0.08 0.14 -0.07 0.02 0.00 0.00 177.57 177.74 3kcr h LEU 62 N 0.00 0.63 -2.40 2.57 3.38 -1.68 -1.17 115.31 116.65 3kcr h LEU 62 Ca -0.00 -0.09 0.03 0.00 0.09 0.00 0.00 57.88 57.91 3kcr h LEU 62 Cb 0.31 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 40.90 3kcr h LEU 62 CO 0.01 0.61 0.13 0.00 0.09 0.00 0.00 178.44 179.28 3kcr h ALA 63 N 1.48 1.56 -0.39 1.53 0.00 -1.81 -2.88 119.26 118.75 3kcr h ALA 63 Ca 0.16 -0.00 0.08 0.00 0.00 0.00 0.00 54.91 55.14 3kcr h ALA 63 Cb 0.21 0.01 -0.09 0.00 0.00 0.00 0.00 17.79 17.92 3kcr h ALA 63 CO -0.01 -0.18 -0.27 0.00 0.00 0.00 0.00 179.25 178.79 3kcr h ALA 64 N 1.82 -0.07 -0.81 0.00 0.00 -1.31 0.22 119.26 119.11 3kcr h ALA 64 Ca 0.04 0.12 0.19 0.00 0.00 0.00 0.00 54.91 55.26 3kcr h ALA 64 Cb 0.31 0.61 -0.13 0.00 0.00 0.00 0.00 17.79 18.57 3kcr h ALA 64 CO -0.00 -0.66 0.18 0.00 0.00 0.00 0.00 179.25 178.77 3kcr h ALA 65 N 0.91 1.08 0.00 0.00 0.00 -1.67 -3.40 119.26 116.17 3kcr h ALA 65 Ca 0.18 0.20 -0.07 0.00 0.00 0.00 0.00 54.91 55.23 3kcr h ALA 65 Cb 0.50 0.29 -0.01 0.00 0.00 0.00 0.00 17.79 18.57 3kcr h ALA 65 CO -0.51 -0.40 -0.33 -2.95 0.00 0.00 0.00 179.25 175.07 3kcr h ASN 66 N 0.22 0.00 0.00 0.00 -0.00 -1.06 -1.44 115.58 113.31 3kcr h ASN 66 Ca 0.48 0.00 0.00 0.00 -0.00 0.00 0.00 56.30 56.78 3kcr h ASN 66 Cb 0.89 0.00 0.00 0.00 -0.00 0.00 0.00 38.32 39.21 3kcr h ASN 66 CO -0.60 0.33 -0.47 0.00 -0.00 0.00 0.00 177.43 176.68 3kcr n ALA 67 N -2.37 1.40 -0.18 4.14 0.00 -1.26 -5.06 120.51 117.17 3kcr n ALA 67 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.43 3kcr n ALA 67 Cb 0.41 0.10 0.00 0.00 0.00 0.00 0.00 19.45 19.96 3kcr n ALA 67 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.50 180.39 3kcr n ARG 68 N -1.14 0.00 0.16 0.00 1.85 -0.54 -4.26 116.66 112.74 3kcr n ARG 68 Ca 0.00 0.00 -0.06 0.00 -1.00 0.00 0.00 57.85 56.79 3kcr n ARG 68 Cb 0.20 0.00 -0.03 0.00 -1.05 0.00 0.00 32.46 31.58 3kcr n ARG 68 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 3kcr h ALA 69 N -0.18 -0.98 0.00 2.89 0.00 -1.97 -3.36 119.26 115.65 3kcr h ALA 69 Ca 0.00 -0.09 -0.00 0.00 0.00 0.00 0.00 54.91 54.81 3kcr h ALA 69 Cb 0.00 0.16 -0.00 0.00 0.00 0.00 0.00 17.79 17.95 3kcr h ALA 69 CO 0.00 -0.95 -0.02 0.93 0.00 0.00 0.00 179.25 179.21 3kcr h GLU 70 N -0.46 0.00 -0.64 0.00 3.07 -1.90 0.13 114.58 114.77 3kcr h GLU 70 Ca -0.04 0.00 0.19 0.00 -0.50 0.00 0.00 59.36 59.00 3kcr h GLU 70 Cb 0.32 0.00 -0.03 0.00 -0.84 0.00 0.00 28.75 28.21 3kcr h GLU 70 CO 0.07 0.02 0.54 0.87 -1.40 0.00 0.00 179.01 179.11 3kcr h LYS 71 N 0.00 0.00 0.00 2.33 1.57 -1.77 -1.36 116.57 117.34 3kcr h LYS 71 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 3kcr h LYS 71 Cb 0.04 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.35 3kcr h LYS 71 CO 0.00 0.00 -0.59 -0.89 -0.57 0.00 0.00 179.45 177.40 3kcr n ILE 72 N -4.02 0.00 0.63 1.86 2.08 -0.22 -4.65 119.36 115.04 3kcr n ILE 72 Ca 0.13 0.00 0.12 0.00 0.56 0.00 0.00 62.75 63.56 3kcr n ILE 72 Cb 0.78 -0.55 0.18 0.00 -0.75 0.00 0.00 39.64 39.30 3kcr n ILE 72 CO 0.00 0.00 0.00 0.59 0.56 0.00 0.00 176.55 177.70 3kcr n ASN 73 N -1.36 3.23 0.00 4.38 5.03 0.27 -4.89 115.26 121.91 3kcr n ASN 73 Ca 0.00 -1.99 0.00 0.00 0.87 0.00 0.00 54.58 53.46 3kcr n ASN 73 Cb 0.28 -0.14 0.00 0.00 -1.02 0.00 0.00 39.78 38.90 3kcr n ASN 73 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 3kcr n ALA 74 N 1.41 0.00 -2.18 5.41 0.00 -0.55 -4.87 120.51 119.73 3kcr n ALA 74 Ca 0.17 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.61 3kcr n ALA 74 Cb 0.60 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 20.04 3kcr n ALA 74 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3kcr n LEU 75 N 0.00 0.16 -4.75 0.00 4.32 -1.10 -4.95 117.00 110.68 3kcr n LEU 75 Ca 0.00 -1.56 -0.40 0.00 -0.02 0.00 0.00 56.01 54.02 3kcr n LEU 75 Cb 0.00 0.00 -0.05 0.00 -1.62 0.00 0.00 43.42 41.75 3kcr n LEU 75 CO 0.00 0.71 0.72 -0.70 -1.22 0.00 0.00 177.39 176.90 3kcr s GLU 76 N 0.00 4.72 -0.30 3.23 2.12 -0.99 -4.92 118.70 122.56 3kcr s GLU 76 Ca 0.12 1.60 -0.31 0.00 0.36 0.00 0.00 54.97 56.74 3kcr s GLU 76 Cb 0.14 -3.28 -0.08 0.00 0.26 0.00 0.00 34.13 31.17 3kcr s GLU 76 CO -0.06 0.30 2.23 2.41 -0.54 0.00 0.00 175.26 179.60 3kcr n THR 77 N 1.87 0.24 -1.64 -1.70 -1.04 -1.24 -4.40 114.28 106.37 3kcr n THR 77 Ca 0.00 -0.39 -0.42 0.00 -2.04 0.00 0.00 64.05 61.20 3kcr n THR 77 Cb 0.47 -2.15 -0.03 0.00 -1.82 0.00 0.00 70.33 66.80 3kcr n THR 77 CO 0.00 0.00 0.00 -0.69 -0.64 0.00 0.00 175.07 173.74 3kcr s VAL 78 N 8.15 3.05 -0.33 12.58 1.01 -1.26 -4.58 120.40 139.03 3kcr s VAL 78 Ca 1.05 0.05 0.03 0.00 0.00 0.00 0.00 61.98 63.11 3kcr s VAL 78 Cb -0.57 -3.08 0.10 0.00 0.00 0.00 0.00 36.38 32.83 3kcr s VAL 78 CO 0.41 -0.06 0.06 -0.89 0.00 0.00 0.00 175.10 174.62 3kcr s THR 79 N 8.79 1.87 0.00 3.92 2.01 -1.25 -2.47 115.64 128.51 3kcr s THR 79 Ca 0.98 -2.05 0.00 0.00 0.31 0.00 0.00 61.69 60.93 3kcr s THR 79 Cb -0.29 -2.38 0.00 0.00 0.01 0.00 0.00 72.50 69.84 3kcr s THR 79 CO 0.33 -0.60 0.00 2.30 -0.69 0.00 0.00 174.62 175.96 3kcr n ILE 80 N 4.43 0.00 -3.83 1.82 -5.35 -1.23 -4.20 119.36 111.00 3kcr n ILE 80 Ca 0.02 0.00 -0.02 0.00 -0.27 0.00 0.00 62.75 62.48 3kcr n ILE 80 Cb 0.42 0.00 0.01 0.00 -1.74 0.00 0.00 39.64 38.33 3kcr n ILE 80 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 3kcr s ALA 81 N -2.00 -1.82 0.00 -1.28 0.00 -1.26 -3.86 121.76 111.54 3kcr s ALA 81 Ca 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 51.96 51.93 3kcr s ALA 81 Cb 0.00 0.69 0.00 0.00 0.00 0.00 0.00 23.12 23.81 3kcr s ALA 81 CO 0.00 -1.07 0.00 0.45 0.00 0.00 0.00 175.76 175.14 3kcr n SER 82 N -0.92 0.00 -3.81 0.00 2.88 -0.82 -4.33 113.62 106.62 3kcr n SER 82 Ca -0.04 0.00 -0.22 0.00 -1.33 0.00 0.00 58.87 57.29 3kcr n SER 82 Cb 0.60 0.00 -0.17 0.00 -0.75 0.00 0.00 64.21 63.89 3kcr n SER 82 CO 0.00 0.00 0.00 -0.75 -1.23 0.00 0.00 175.04 173.06 3kcr s LYS 83 N 1.18 0.66 0.01 -1.46 2.47 -1.25 -3.33 119.74 118.01 3kcr s LYS 83 Ca 0.00 0.05 -0.08 0.00 -1.56 0.00 0.00 55.97 54.38 3kcr s LYS 83 Cb 0.00 -0.92 0.00 0.00 -1.46 0.00 0.00 37.83 35.46 3kcr s LYS 83 CO 0.00 -0.24 0.15 0.00 0.16 0.00 0.00 175.35 175.43 3kcr s ALA 84 N 1.64 -0.35 -0.12 3.13 0.00 -1.11 -4.92 121.76 120.02 3kcr s ALA 84 Ca -0.00 -0.13 0.08 0.00 0.00 0.00 0.00 51.96 51.90 3kcr s ALA 84 Cb -0.13 0.13 -0.11 0.00 0.00 0.00 0.00 23.12 23.01 3kcr s ALA 84 CO -0.04 -0.23 0.22 0.41 0.00 0.00 0.00 175.76 176.13 3kcr n GLY 85 N 1.34 -0.15 3.76 0.00 0.00 -1.26 -2.58 105.19 106.31 3kcr n GLY 85 Ca -0.22 -0.20 -0.41 0.00 0.00 0.00 0.00 46.02 45.19 3kcr n GLY 85 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3kcr s ASP 86 N -2.52 6.57 0.03 1.61 1.11 -1.26 -4.56 116.67 117.66 3kcr s ASP 86 Ca -0.01 2.83 0.00 0.00 0.18 0.00 0.00 52.55 55.55 3kcr s ASP 86 Cb 0.05 -2.65 -0.03 0.00 1.07 0.00 0.00 42.92 41.37 3kcr s ASP 86 CO 0.32 -0.72 -0.04 -1.61 1.18 0.00 0.00 175.17 174.31 3kcr s GLU 87 N -1.43 0.43 0.00 8.23 2.02 -1.26 -2.45 118.70 124.24 3kcr s GLU 87 Ca 0.54 -0.81 0.00 0.00 0.02 0.00 0.00 54.97 54.72 3kcr s GLU 87 Cb -0.43 0.08 0.00 0.00 0.10 0.00 0.00 34.13 33.87 3kcr s GLU 87 CO 0.53 -0.05 0.00 0.41 0.02 0.00 0.00 175.26 176.17 3kcr n GLY 88 N 1.15 1.96 3.70 -1.39 0.00 -0.99 -4.67 105.19 104.95 3kcr n GLY 88 Ca -0.21 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 45.75 3kcr n GLY 88 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kcr s LYS 89 N -0.11 1.28 -0.04 1.61 -2.85 0.60 -2.14 119.74 118.08 3kcr s LYS 89 Ca 0.00 -0.65 -0.05 0.00 -1.00 0.00 0.00 55.97 54.27 3kcr s LYS 89 Cb 0.00 0.47 -0.28 0.00 -2.06 0.00 0.00 37.83 35.96 3kcr s LYS 89 CO 0.00 -0.58 0.67 1.25 0.10 0.00 0.00 175.35 176.79 3kcr h LEU 90 N 2.00 0.43 -0.54 2.77 5.85 -1.76 -3.24 115.31 120.81 3kcr h LEU 90 Ca -0.24 -0.70 0.00 0.00 0.84 0.00 0.00 57.88 57.79 3kcr h LEU 90 Cb 1.25 -0.14 0.00 0.00 0.37 0.00 0.00 40.66 42.14 3kcr h LEU 90 CO 0.27 1.60 -0.56 0.33 -0.34 0.00 0.00 178.44 179.74 3kcr n PHE 91 N -3.46 -2.60 -1.15 1.25 7.35 -1.24 -4.47 117.46 113.13 3kcr n PHE 91 Ca -0.22 1.40 0.00 0.00 -0.76 0.00 0.00 57.45 57.86 3kcr n PHE 91 Cb 1.06 -2.44 0.00 0.00 0.35 0.00 0.00 39.48 38.45 3kcr n PHE 91 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 3kcr n GLY 92 N -1.49 4.71 0.11 7.13 0.00 -1.26 -5.03 105.19 109.35 3kcr n GLY 92 Ca 0.00 -0.80 0.00 0.00 0.00 0.00 0.00 46.02 45.22 3kcr n GLY 92 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3kcr n SER 93 N 0.00 0.00 0.00 1.61 7.64 -1.26 -4.93 113.62 116.68 3kcr n SER 93 Ca 0.00 -1.03 0.00 0.00 1.01 0.00 0.00 58.87 58.85 3kcr n SER 93 Cb 0.00 -0.01 0.00 0.00 -1.01 0.00 0.00 64.21 63.19 3kcr n SER 93 CO 0.00 0.00 0.00 2.30 -3.01 0.00 0.00 175.04 174.33 3kcr n ILE 94 N 0.00 0.51 0.00 0.44 -5.35 -1.26 -5.10 119.36 108.60 3kcr n ILE 94 Ca 0.00 -0.56 0.00 0.00 -0.27 0.00 0.00 62.75 61.92 3kcr n ILE 94 Cb 0.51 0.80 0.00 0.00 -1.74 0.00 0.00 39.64 39.21 3kcr n ILE 94 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3kcr n GLY 95 N -0.26 -3.06 0.33 3.28 0.00 -1.26 -4.46 105.19 99.77 3kcr n GLY 95 Ca 0.00 -1.03 0.25 0.00 0.00 0.00 0.00 46.02 45.24 3kcr n GLY 95 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 173.32 172.41 3kcr h THR 96 N 0.00 0.18 -0.97 2.61 1.35 -1.91 0.40 112.91 114.58 3kcr h THR 96 Ca 0.00 -0.06 0.26 0.00 -0.55 0.00 0.00 66.41 66.06 3kcr h THR 96 Cb 0.00 -0.02 -0.05 0.00 -1.73 0.00 0.00 68.15 66.35 3kcr h THR 96 CO 0.00 0.03 0.67 0.03 -0.25 0.00 0.00 175.52 176.01 3kcr h ARG 97 N 0.18 0.13 0.00 4.72 2.47 -1.89 -2.35 114.38 117.64 3kcr h ARG 97 Ca 0.75 -0.01 0.00 0.00 -1.26 0.00 0.00 59.98 59.46 3kcr h ARG 97 Cb 1.79 -0.03 0.00 0.00 -1.65 0.00 0.00 29.97 30.08 3kcr h ARG 97 CO -0.69 0.09 -0.32 -0.25 0.56 0.00 0.00 179.97 179.36 3kcr n ASP 98 N -4.35 0.08 0.07 7.04 8.00 -0.05 -4.16 116.55 123.17 3kcr n ASP 98 Ca 0.21 -1.70 -0.07 0.00 0.71 0.00 0.00 54.79 53.94 3kcr n ASP 98 Cb 0.95 -0.14 0.07 0.00 -0.02 0.00 0.00 41.12 41.98 3kcr n ASP 98 CO 0.00 0.00 0.00 0.40 -0.39 0.00 0.00 177.20 177.21 3kcr h ILE 99 N 5.44 1.40 -1.00 0.53 2.04 -0.86 -3.21 117.51 121.85 3kcr h ILE 99 Ca 0.00 -2.14 0.05 0.00 1.00 0.00 0.00 64.86 63.77 3kcr h ILE 99 Cb 1.25 2.11 -0.06 0.00 -0.74 0.00 0.00 36.82 39.38 3kcr h ILE 99 CO 0.00 0.63 0.65 0.00 0.00 0.00 0.00 178.15 179.44 3kcr h ALA 100 N 1.07 1.37 -1.77 1.87 0.00 -1.60 -3.36 119.26 116.85 3kcr h ALA 100 Ca -0.02 -0.04 -0.52 0.00 0.00 0.00 0.00 54.91 54.33 3kcr h ALA 100 Cb 1.24 -0.34 -0.00 0.00 0.00 0.00 0.00 17.79 18.69 3kcr h ALA 100 CO 0.11 0.51 1.52 0.34 0.00 0.00 0.00 179.25 181.73 3kcr s ASP 101 N -5.98 5.03 0.00 0.00 -1.08 -0.90 -4.58 116.67 109.15 3kcr s ASP 101 Ca -0.13 1.35 0.05 0.00 -0.52 0.00 0.00 52.55 53.31 3kcr s ASP 101 Cb 0.19 -2.51 -0.04 0.00 -1.46 0.00 0.00 42.92 39.10 3kcr s ASP 101 CO 0.81 -2.38 0.31 0.00 0.52 0.00 0.00 175.17 174.43 3kcr n ALA 102 N 13.51 2.67 -3.36 3.66 0.00 -1.26 -4.92 120.51 130.82 3kcr n ALA 102 Ca 0.31 -0.22 -0.13 0.00 0.00 0.00 0.00 53.44 53.40 3kcr n ALA 102 Cb 0.50 -0.20 -0.09 0.00 0.00 0.00 0.00 19.45 19.66 3kcr n ALA 102 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3kcr s VAL 103 N -1.34 0.00 0.00 0.00 0.11 -1.26 -4.81 120.40 113.10 3kcr s VAL 103 Ca 0.03 -0.01 -0.25 0.00 -2.93 0.00 0.00 61.98 58.82 3kcr s VAL 103 Cb 0.04 -0.65 0.06 0.00 -1.53 0.00 0.00 36.38 34.29 3kcr s VAL 103 CO 0.20 -0.00 0.56 -0.89 -3.33 0.00 0.00 175.10 171.64 3kcr s THR 104 N 0.22 0.02 -0.03 5.04 2.01 -1.26 -3.32 115.64 118.32 3kcr s THR 104 Ca -0.00 -0.16 0.01 0.00 0.31 0.00 0.00 61.69 61.85 3kcr s THR 104 Cb -0.03 -0.93 0.03 0.00 0.01 0.00 0.00 72.50 71.58 3kcr s THR 104 CO 0.01 -0.09 0.41 0.00 -0.69 0.00 0.00 174.62 174.26 3kcr n ALA 105 N 0.71 -0.55 -3.28 7.40 0.00 -1.21 -5.00 120.51 118.59 3kcr n ALA 105 Ca -0.19 -0.18 -0.15 0.00 0.00 0.00 0.00 53.44 52.92 3kcr n ALA 105 Cb 0.58 -0.38 0.08 0.00 0.00 0.00 0.00 19.45 19.73 3kcr n ALA 105 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kcr n ALA 106 N -0.13 -2.19 -2.00 0.00 0.00 -1.26 -4.92 120.51 110.01 3kcr n ALA 106 Ca -0.05 0.04 0.00 0.00 0.00 0.00 0.00 53.44 53.43 3kcr n ALA 106 Cb 0.44 -4.05 0.00 0.00 0.00 0.00 0.00 19.45 15.84 3kcr n ALA 106 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kcr n GLY 107 N -1.18 2.52 3.97 0.00 0.00 -1.26 -5.16 105.19 104.08 3kcr n GLY 107 Ca -0.17 0.13 -0.26 0.00 0.00 0.00 0.00 46.02 45.72 3kcr n GLY 107 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3kcr s VAL 108 N 1.33 2.03 0.00 1.61 -7.23 -1.26 -5.04 120.40 111.85 3kcr s VAL 108 Ca 0.00 -0.37 0.00 0.00 -1.81 0.00 0.00 61.98 59.80 3kcr s VAL 108 Cb 0.00 -2.66 0.00 0.00 0.56 0.00 0.00 36.38 34.28 3kcr s VAL 108 CO 0.00 0.00 0.68 1.21 -0.31 0.00 0.00 175.10 176.68 3kcr n GLU 109 N -3.25 0.64 -3.93 4.82 2.13 -1.26 -3.30 120.64 116.49 3kcr n GLU 109 Ca 0.16 -0.88 -0.37 0.00 0.66 0.00 0.00 57.16 56.74 3kcr n GLU 109 Cb 0.60 -0.97 0.01 0.00 0.27 0.00 0.00 31.44 31.36 3kcr n GLU 109 CO 0.00 0.00 0.00 1.55 -0.41 0.00 0.00 177.13 178.27 3kcr n VAL 110 N -0.20 -3.26 -3.76 6.31 3.14 -1.21 -3.65 118.33 115.69 3kcr n VAL 110 Ca 0.00 -0.39 -0.13 0.00 -2.96 0.00 0.00 64.34 60.86 3kcr n VAL 110 Cb 0.12 -2.73 -0.10 0.00 -1.06 0.00 0.00 33.84 30.07 3kcr n VAL 110 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3kcr s ALA 111 N -3.31 -0.81 1.14 1.55 0.00 -1.26 -2.12 121.76 116.95 3kcr s ALA 111 Ca 0.30 0.74 -0.18 0.00 0.00 0.00 0.00 51.96 52.82 3kcr s ALA 111 Cb -0.16 -0.35 0.15 0.00 0.00 0.00 0.00 23.12 22.76 3kcr s ALA 111 CO 0.94 -0.19 0.21 1.63 0.00 0.00 0.00 175.76 178.34 3kcr n LYS 112 N 2.38 -1.83 -3.61 0.00 5.02 -1.26 -4.96 118.16 113.91 3kcr n LYS 112 Ca -0.16 -0.52 -0.10 0.00 -2.02 0.00 0.00 58.31 55.51 3kcr n LYS 112 Cb 0.57 -1.79 -0.03 0.00 -0.02 0.00 0.00 35.03 33.76 3kcr n LYS 112 CO 0.00 0.00 0.00 -1.12 -0.52 0.00 0.00 177.40 175.76 3kcr s SER 113 N -1.95 -0.40 -1.35 4.39 0.01 -1.26 -4.99 113.70 108.15 3kcr s SER 113 Ca 0.59 -0.27 -0.07 0.00 1.31 0.00 0.00 55.95 57.51 3kcr s SER 113 Cb -0.15 0.61 0.02 0.00 0.21 0.00 0.00 66.02 66.71 3kcr s SER 113 CO 0.66 -1.06 1.08 -0.62 0.41 0.00 0.00 173.24 173.71 3kcr n GLU 114 N -0.37 -7.09 -5.06 12.44 -0.58 -1.26 -4.31 120.64 114.40 3kcr n GLU 114 Ca -0.13 0.78 -0.32 0.00 -0.42 0.00 0.00 57.16 57.08 3kcr n GLU 114 Cb 0.63 -5.77 -0.16 0.00 -0.57 0.00 0.00 31.44 25.57 3kcr n GLU 114 CO 0.00 0.00 0.00 0.54 -0.48 0.00 0.00 177.13 177.19 3kcr s VAL 115 N -3.35 2.46 -0.12 2.62 0.11 -1.25 -1.05 120.40 119.81 3kcr s VAL 115 Ca 0.42 -0.89 0.20 0.00 -2.93 0.00 0.00 61.98 58.77 3kcr s VAL 115 Cb -0.19 -1.96 -0.28 0.00 -1.53 0.00 0.00 36.38 32.42 3kcr s VAL 115 CO 0.75 0.55 0.32 0.54 -3.33 0.00 0.00 175.10 173.94 3kcr n ARG 116 N 3.28 0.67 -0.92 1.54 5.12 -1.26 -5.02 116.66 120.06 3kcr n ARG 116 Ca -0.18 -0.07 0.00 0.00 -1.93 0.00 0.00 57.85 55.67 3kcr n ARG 116 Cb 0.53 -1.55 0.00 0.00 -1.16 0.00 0.00 32.46 30.28 3kcr n ARG 116 CO 0.00 0.00 0.00 -0.11 -1.93 0.00 0.00 177.63 175.59 3kcr n LEU 117 N -2.55 -2.97 -0.04 0.55 7.94 -1.26 -4.99 117.00 113.68 3kcr n LEU 117 Ca -0.18 0.76 0.04 0.00 -1.11 0.00 0.00 56.01 55.52 3kcr n LEU 117 Cb 0.87 -1.51 -0.15 0.00 0.53 0.00 0.00 43.42 43.16 3kcr n LEU 117 CO 0.44 -0.44 -0.86 -0.81 -1.11 0.00 0.00 177.39 174.61 3kcr n PRO 118 N 0.45 0.71 -3.55 1.96 -0.04 -1.26 -4.92 135.00 128.35 3kcr n PRO 118 Ca 0.00 -0.13 -0.10 0.00 -0.04 0.00 0.00 63.50 63.23 3kcr n PRO 118 Cb 0.00 -1.48 -0.02 0.00 -0.04 0.00 0.00 33.50 31.96 3kcr n PRO 118 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 3kcr s ASN 119 N -4.66 -0.46 0.52 3.54 4.22 -1.26 -5.05 114.94 111.78 3kcr s ASN 119 Ca -0.08 -0.17 -0.23 0.00 -2.14 0.00 0.00 52.86 50.24 3kcr s ASN 119 Cb 0.11 0.61 -0.06 0.00 1.28 0.00 0.00 41.25 43.19 3kcr s ASN 119 CO 0.82 -1.04 1.32 0.61 -2.04 0.00 0.00 177.10 176.77 3kcr n GLY 120 N -0.39 0.68 2.78 0.45 0.00 -1.26 -4.82 105.19 102.62 3kcr n GLY 120 Ca -0.13 0.06 -0.22 0.00 0.00 0.00 0.00 46.02 45.73 3kcr n GLY 120 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kcr s VAL 121 N -1.28 0.36 -1.23 1.61 1.01 -1.26 -4.68 120.40 114.93 3kcr s VAL 121 Ca 0.69 0.12 -0.01 0.00 0.00 0.00 0.00 61.98 62.78 3kcr s VAL 121 Cb -0.44 -0.51 0.00 0.00 0.00 0.00 0.00 36.38 35.44 3kcr s VAL 121 CO 0.52 0.25 0.94 0.18 0.00 0.00 0.00 175.10 176.98 3kcr n LEU 122 N 5.02 -3.78 0.00 3.92 4.77 -1.26 -4.63 117.00 121.04 3kcr n LEU 122 Ca -0.09 -0.66 0.00 0.00 -0.03 0.00 0.00 56.01 55.22 3kcr n LEU 122 Cb 0.50 -3.01 0.00 0.00 -2.33 0.00 0.00 43.42 38.58 3kcr n LEU 122 CO 0.12 0.40 0.00 -1.14 -1.33 0.00 0.00 177.39 175.44 3kcr n ARG 123 N -4.20 0.07 -4.41 3.23 3.00 -1.26 -3.73 116.66 109.36 3kcr n ARG 123 Ca -0.28 0.00 -0.20 0.00 -0.00 0.00 0.00 57.85 57.37 3kcr n ARG 123 Cb 0.67 -0.01 -0.10 0.00 0.00 0.00 0.00 32.46 33.02 3kcr n ARG 123 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.63 177.55 3kcr s THR 124 N 0.00 1.01 0.53 5.15 -1.32 -1.26 -4.98 115.64 114.76 3kcr s THR 124 Ca 0.00 -2.00 -0.05 0.00 -1.21 0.00 0.00 61.69 58.43 3kcr s THR 124 Cb 0.00 -2.73 -0.01 0.00 -1.51 0.00 0.00 72.50 68.24 3kcr s THR 124 CO 0.00 -0.02 0.83 0.42 -2.21 0.00 0.00 174.62 173.64 3kcr s THR 125 N -3.43 4.30 0.00 5.08 -4.23 -1.26 -4.09 115.64 112.01 3kcr s THR 125 Ca 0.37 0.07 0.00 0.00 -1.18 0.00 0.00 61.69 60.94 3kcr s THR 125 Cb 0.08 -3.66 0.00 0.00 1.34 0.00 0.00 72.50 70.26 3kcr s THR 125 CO 0.15 -0.65 0.00 0.61 -0.54 0.00 0.00 174.62 174.19 3kcr n GLY 126 N -2.39 0.17 1.77 3.99 0.00 -0.91 -4.74 105.19 103.08 3kcr n GLY 126 Ca 0.02 -0.91 -0.16 0.00 0.00 0.00 0.00 46.02 44.97 3kcr n GLY 126 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3kcr n GLU 127 N 0.00 -2.98 0.00 1.61 -0.58 -1.26 -4.52 120.64 112.91 3kcr n GLU 127 Ca 0.00 -0.85 0.00 0.00 -0.42 0.00 0.00 57.16 55.89 3kcr n GLU 127 Cb 0.00 -0.96 0.00 0.00 -0.57 0.00 0.00 31.44 29.91 3kcr n GLU 127 CO 0.00 0.00 0.00 0.72 -0.48 0.00 0.00 177.13 177.37 3kcr n HIS 128 N -4.21 0.00 -3.83 -0.32 8.25 -0.98 -4.76 115.22 109.37 3kcr n HIS 128 Ca 0.08 0.00 -0.03 0.00 -0.26 0.00 0.00 57.72 57.51 3kcr n HIS 128 Cb 0.32 0.00 0.01 0.00 1.12 0.00 0.00 29.99 31.44 3kcr n HIS 128 CO 0.00 0.00 0.00 -1.83 0.64 0.00 0.00 176.34 175.15 3kcr s GLU 129 N 2.81 1.26 0.08 -0.41 -1.05 -1.25 -3.76 118.70 116.38 3kcr s GLU 129 Ca 0.00 -0.77 -0.07 0.00 -0.15 0.00 0.00 54.97 53.98 3kcr s GLU 129 Cb 0.00 0.38 -0.01 0.00 -0.44 0.00 0.00 34.13 34.05 3kcr s GLU 129 CO 0.00 -0.59 0.13 0.14 0.95 0.00 0.00 175.26 175.90 3kcr s VAL 130 N -2.54 0.16 -0.11 1.83 -7.23 -1.26 -4.48 120.40 106.76 3kcr s VAL 130 Ca 0.18 -1.37 0.03 0.00 -1.81 0.00 0.00 61.98 59.02 3kcr s VAL 130 Cb -0.02 -1.42 0.00 0.00 0.56 0.00 0.00 36.38 35.50 3kcr s VAL 130 CO 0.04 -0.72 -0.22 -0.44 -0.31 0.00 0.00 175.10 173.45 3kcr s SER 131 N -2.88 2.93 -0.05 4.85 0.01 -1.26 -3.93 113.70 113.36 3kcr s SER 131 Ca 0.06 -0.54 -0.02 0.00 1.31 0.00 0.00 55.95 56.77 3kcr s SER 131 Cb 0.06 -1.34 0.04 0.00 0.21 0.00 0.00 66.02 64.98 3kcr s SER 131 CO -0.10 0.12 0.10 0.12 0.41 0.00 0.00 173.24 173.89 3kcr s PHE 132 N 0.52 -0.08 0.30 2.43 5.36 -1.22 -3.90 117.98 121.41 3kcr s PHE 132 Ca -0.15 0.35 -0.02 0.00 -0.96 0.00 0.00 56.93 56.15 3kcr s PHE 132 Cb -0.17 -0.20 -0.04 0.00 -0.34 0.00 0.00 43.02 42.27 3kcr s PHE 132 CO 0.05 -0.15 0.54 -0.65 -1.46 0.00 0.00 175.22 173.54 3kcr s GLN 133 N 1.37 3.56 -0.04 10.12 -0.21 -0.21 -4.53 119.66 129.70 3kcr s GLN 133 Ca -0.06 -0.17 -0.09 0.00 0.02 0.00 0.00 55.36 55.06 3kcr s GLN 133 Cb -0.12 -2.67 -0.03 0.00 1.00 0.00 0.00 33.01 31.19 3kcr s GLN 133 CO -0.05 0.20 -0.17 0.28 -2.12 0.00 0.00 175.29 173.44 3kcr n VAL 134 N -1.27 1.22 -3.88 1.09 0.31 -1.26 -4.95 118.33 109.59 3kcr n VAL 134 Ca -0.03 0.27 -0.15 0.00 -0.01 0.00 0.00 64.34 64.41 3kcr n VAL 134 Cb 0.55 -1.91 -0.01 0.00 -0.91 0.00 0.00 33.84 31.55 3kcr n VAL 134 CO 0.00 0.00 0.00 1.41 -1.32 0.00 0.00 176.83 176.92 3kcr n HIS 135 N -3.84 -0.60 -1.10 3.52 8.25 -1.26 -5.04 115.22 115.16 3kcr n HIS 135 Ca -0.07 -1.28 -0.01 0.00 -0.26 0.00 0.00 57.72 56.10 3kcr n HIS 135 Cb 0.25 -0.23 0.28 0.00 1.12 0.00 0.00 29.99 31.41 3kcr n HIS 135 CO 0.00 0.00 0.00 -1.13 0.64 0.00 0.00 176.34 175.85 3kcr n SER 136 N -1.73 4.18 0.00 0.41 3.41 -1.26 -4.06 113.62 114.58 3kcr n SER 136 Ca -0.04 -3.25 0.00 0.00 -0.26 0.00 0.00 58.87 55.32 3kcr n SER 136 Cb 0.34 -0.66 0.00 0.00 -0.26 0.00 0.00 64.21 63.63 3kcr n SER 136 CO 0.00 0.00 0.00 -1.84 -0.16 0.00 0.00 175.04 173.04 3kcr n GLU 137 N -0.41 0.00 -4.39 4.33 -0.00 -1.26 -5.02 120.64 113.89 3kcr n GLU 137 Ca 0.33 -0.09 -0.20 0.00 -0.00 0.00 0.00 57.16 57.20 3kcr n GLU 137 Cb 1.17 -0.31 -0.15 0.00 -0.00 0.00 0.00 31.44 32.15 3kcr n GLU 137 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.13 177.21 3kcr s VAL 138 N 0.00 0.77 0.34 3.84 1.01 -1.26 -5.11 120.40 120.00 3kcr s VAL 138 Ca 0.00 -0.37 -0.10 0.00 0.00 0.00 0.00 61.98 61.51 3kcr s VAL 138 Cb 0.00 -0.68 0.02 0.00 0.00 0.00 0.00 36.38 35.72 3kcr s VAL 138 CO 0.00 0.24 0.61 -0.36 0.00 0.00 0.00 175.10 175.59 3kcr s PHE 139 N 0.08 0.55 -0.36 5.22 0.08 -1.26 -4.11 117.98 118.19 3kcr s PHE 139 Ca -0.01 -0.98 0.04 0.00 0.12 0.00 0.00 56.93 56.09 3kcr s PHE 139 Cb -0.07 0.35 0.16 0.00 -0.57 0.00 0.00 43.02 42.88 3kcr s PHE 139 CO 0.00 -1.29 0.43 0.00 -0.10 0.00 0.00 175.22 174.26 3kcr s ALA 140 N -2.93 -0.91 0.38 5.36 0.00 -1.26 -5.05 121.76 117.35 3kcr s ALA 140 Ca 0.23 -0.56 -0.26 0.00 0.00 0.00 0.00 51.96 51.36 3kcr s ALA 140 Cb -0.03 -2.18 -0.09 0.00 0.00 0.00 0.00 23.12 20.83 3kcr s ALA 140 CO 0.15 -2.09 1.17 0.15 0.00 0.00 0.00 175.76 175.15 3kcr s LYS 141 N 1.70 4.14 0.00 0.00 3.01 -1.25 -4.72 119.74 122.62 3kcr s LYS 141 Ca 0.15 1.87 0.00 0.00 -1.01 0.00 0.00 55.97 56.98 3kcr s LYS 141 Cb -0.13 -2.76 0.00 0.00 -1.01 0.00 0.00 37.83 33.93 3kcr s LYS 141 CO -0.09 -0.25 0.00 1.33 0.51 0.00 0.00 175.35 176.85 3kcr n VAL 142 N 0.25 0.00 -3.76 3.17 0.24 -1.26 -4.88 118.33 112.09 3kcr n VAL 142 Ca 0.03 0.00 -0.13 0.00 -2.04 0.00 0.00 64.34 62.21 3kcr n VAL 142 Cb 0.46 0.00 -0.12 0.00 -1.47 0.00 0.00 33.84 32.70 3kcr n VAL 142 CO 0.00 0.00 0.00 0.27 -2.14 0.00 0.00 176.83 174.96 3kcr s ILE 143 N 1.24 -0.02 -0.14 1.34 -4.36 -1.25 -3.79 121.20 114.22 3kcr s ILE 143 Ca 0.00 0.08 -0.16 0.00 -0.26 0.00 0.00 60.65 60.31 3kcr s ILE 143 Cb 0.00 -0.36 0.04 0.00 1.25 0.00 0.00 42.46 43.39 3kcr s ILE 143 CO 0.00 0.03 0.43 0.68 0.24 0.00 0.00 174.94 176.32 3kcr s VAL 144 N 0.72 0.01 0.00 8.37 -7.23 -1.26 -3.74 120.40 117.27 3kcr s VAL 144 Ca -0.05 -0.06 0.00 0.00 -1.81 0.00 0.00 61.98 60.06 3kcr s VAL 144 Cb -0.06 -0.63 0.00 0.00 0.56 0.00 0.00 36.38 36.25 3kcr s VAL 144 CO -0.04 -0.03 0.00 -3.20 -0.31 0.00 0.00 175.10 171.51 3kcr n ASN 145 N 2.58 0.00 -4.13 4.85 5.15 -1.03 -2.32 115.26 120.35 3kcr n ASN 145 Ca -0.14 0.00 -0.17 0.00 -0.60 0.00 0.00 54.58 53.67 3kcr n ASN 145 Cb 0.57 0.00 -0.12 0.00 -0.53 0.00 0.00 39.78 39.70 3kcr n ASN 145 CO 0.00 0.00 0.00 -0.69 1.40 0.00 0.00 177.26 177.97 3kcr s VAL 146 N -1.10 0.94 0.00 3.44 1.01 -1.22 -3.89 120.40 119.58 3kcr s VAL 146 Ca 0.00 -1.20 0.00 0.00 0.00 0.00 0.00 61.98 60.78 3kcr s VAL 146 Cb 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 36.38 35.46 3kcr s VAL 146 CO 0.00 -0.25 0.00 1.33 0.00 0.00 0.00 175.10 176.18 3kcr n VAL 147 N 1.41 0.00 -2.98 2.92 0.24 -1.22 -0.29 118.33 118.40 3kcr n VAL 147 Ca -0.21 0.00 -0.44 0.00 -2.04 0.00 0.00 64.34 61.65 3kcr n VAL 147 Cb 0.54 0.00 -0.01 0.00 -1.47 0.00 0.00 33.84 32.91 3kcr n VAL 147 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3kcr s ALA 148 N -2.00 3.87 0.00 2.33 0.00 -1.02 -4.38 121.76 120.56 3kcr s ALA 148 Ca 0.00 -3.22 0.00 0.00 0.00 0.00 0.00 51.96 48.74 3kcr s ALA 148 Cb 0.00 -4.04 0.00 0.00 0.00 0.00 0.00 23.12 19.08 3kcr s ALA 148 CO 0.00 -2.78 0.00 -0.85 0.00 0.00 0.00 175.76 172.13