#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kcr s LEU 2 N 0.00 -0.39 0.31 -0.89 2.96 -1.26 -4.75 118.68 114.66 3kcr s LEU 2 Ca 0.00 -0.11 -0.18 0.00 -0.22 0.00 0.00 54.13 53.61 3kcr s LEU 2 Cb 0.00 2.50 0.03 0.00 0.50 0.00 0.00 46.19 49.21 3kcr s LEU 2 CO 0.00 -0.99 0.71 0.00 -1.32 0.00 0.00 176.35 174.74 3kcr s GLN 3 N -3.78 1.88 0.14 1.98 -2.07 -1.10 -4.35 119.66 112.37 3kcr s GLN 3 Ca 0.02 -1.15 0.03 0.00 -1.82 0.00 0.00 55.36 52.45 3kcr s GLN 3 Cb -0.01 0.60 -0.04 0.00 -1.09 0.00 0.00 33.01 32.47 3kcr s GLN 3 CO -0.11 -0.86 0.19 -1.25 -1.32 0.00 0.00 175.29 171.95 3kcr s PRO 4 N -3.50 3.15 -0.00 9.60 0.04 -1.26 -4.80 135.00 138.22 3kcr s PRO 4 Ca 0.14 -0.72 0.03 0.00 0.04 0.00 0.00 61.00 60.49 3kcr s PRO 4 Cb -0.05 -2.81 -0.04 0.00 0.04 0.00 0.00 34.50 31.64 3kcr s PRO 4 CO 0.09 0.52 0.07 0.36 0.04 0.00 0.00 177.00 178.07 3kcr n LYS 5 N -0.30 1.28 -4.73 4.56 2.85 -1.26 -4.86 118.16 115.69 3kcr n LYS 5 Ca -0.08 -0.02 -0.29 0.00 -1.05 0.00 0.00 58.31 56.88 3kcr n LYS 5 Cb 0.54 -0.98 -0.17 0.00 -0.65 0.00 0.00 35.03 33.77 3kcr n LYS 5 CO 0.00 0.00 0.00 1.03 -0.05 0.00 0.00 177.40 178.38 3kcr s ARG 6 N -2.00 2.39 0.22 -1.58 1.81 -1.26 -5.08 118.95 113.45 3kcr s ARG 6 Ca -0.01 -0.64 -0.04 0.00 -1.72 0.00 0.00 55.73 53.33 3kcr s ARG 6 Cb 0.02 -1.93 -0.03 0.00 -0.45 0.00 0.00 34.95 32.56 3kcr s ARG 6 CO 0.11 0.04 0.22 0.95 -0.68 0.00 0.00 175.30 175.94 3kcr s THR 7 N 0.70 0.00 0.00 0.02 -4.23 -1.26 -5.12 115.64 105.75 3kcr s THR 7 Ca -0.12 -1.85 0.00 0.00 -1.18 0.00 0.00 61.69 58.53 3kcr s THR 7 Cb -0.16 -2.43 0.00 0.00 1.34 0.00 0.00 72.50 71.25 3kcr s THR 7 CO 0.03 0.00 0.00 1.17 -0.54 0.00 0.00 174.62 175.28 3kcr n LYS 8 N -0.31 0.00 -3.84 3.99 4.81 -1.26 -5.17 118.16 116.38 3kcr n LYS 8 Ca 0.01 0.00 -0.07 0.00 -0.87 0.00 0.00 58.31 57.39 3kcr n LYS 8 Cb 0.65 -0.00 0.03 0.00 0.02 0.00 0.00 35.03 35.72 3kcr n LYS 8 CO 0.00 0.00 0.00 0.12 1.17 0.00 0.00 177.40 178.69 3kcr s PHE 9 N 0.00 0.13 0.00 5.64 2.19 -1.26 -5.11 117.98 119.56 3kcr s PHE 9 Ca 0.00 -0.71 0.00 0.00 0.33 0.00 0.00 56.93 56.55 3kcr s PHE 9 Cb 0.00 0.80 0.00 0.00 -1.31 0.00 0.00 43.02 42.51 3kcr s PHE 9 CO 0.00 -1.34 0.00 0.54 1.83 0.00 0.00 175.22 176.25 3kcr n ARG 10 N -0.61 0.00 -4.31 10.12 3.00 -1.26 -5.11 116.66 118.49 3kcr n ARG 10 Ca -0.06 0.00 -0.27 0.00 -0.01 0.00 0.00 57.85 57.51 3kcr n ARG 10 Cb 0.60 0.00 -0.10 0.00 0.00 0.00 0.00 32.46 32.96 3kcr n ARG 10 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.63 177.78 3kcr s LYS 11 N 0.00 1.93 0.01 5.56 1.02 -1.26 -4.60 119.74 122.39 3kcr s LYS 11 Ca 0.00 -1.30 0.00 0.00 0.02 0.00 0.00 55.97 54.69 3kcr s LYS 11 Cb 0.00 -2.10 -0.01 0.00 -0.52 0.00 0.00 37.83 35.20 3kcr s LYS 11 CO 0.00 0.44 -0.02 1.41 -0.92 0.00 0.00 175.35 176.25 3kcr s MET 12 N -2.70 0.21 0.56 1.68 1.75 -1.26 -5.04 119.30 114.51 3kcr s MET 12 Ca 0.23 -0.32 -0.20 0.00 -1.25 0.00 0.00 55.69 54.15 3kcr s MET 12 Cb -0.09 -0.03 -0.04 0.00 2.84 0.00 0.00 34.83 37.51 3kcr s MET 12 CO 0.13 -0.00 1.24 -1.01 -0.65 0.00 0.00 175.02 174.73 3kcr s HIS 13 N -0.69 2.43 0.17 4.11 3.76 -1.26 -4.83 115.29 118.98 3kcr s HIS 13 Ca -0.07 1.48 -0.10 0.00 -0.15 0.00 0.00 55.06 56.23 3kcr s HIS 13 Cb -0.05 -3.55 0.02 0.00 1.11 0.00 0.00 32.58 30.11 3kcr s HIS 13 CO -0.00 -2.29 1.57 -0.22 -0.85 0.00 0.00 174.74 172.94 3kcr h LYS 14 N 1.22 1.01 0.00 1.40 3.64 -2.04 -3.49 116.57 118.31 3kcr h LYS 14 Ca -0.50 -0.41 0.00 0.00 -1.27 0.00 0.00 60.65 58.46 3kcr h LYS 14 Cb 1.29 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 33.07 3kcr h LYS 14 CO 0.56 1.10 0.00 0.41 -2.27 0.00 0.00 179.45 179.25 3kcr n GLY 15 N -0.17 1.00 0.00 5.01 0.00 -1.26 -4.99 105.19 104.78 3kcr n GLY 15 Ca 0.01 -0.63 0.00 0.00 0.00 0.00 0.00 46.02 45.39 3kcr n GLY 15 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 3kcr n ARG 16 N 0.00 0.00 -3.59 1.61 1.85 -1.26 -5.18 116.66 110.09 3kcr n ARG 16 Ca 0.00 0.00 -0.36 0.00 -1.00 0.00 0.00 57.85 56.49 3kcr n ARG 16 Cb 0.00 0.00 -0.06 0.00 -1.05 0.00 0.00 32.46 31.35 3kcr n ARG 16 CO 0.00 0.00 0.00 -0.80 -0.01 0.00 0.00 177.63 176.82 3kcr s ASN 17 N 0.00 6.68 0.31 2.89 -0.87 -1.26 -5.08 114.94 117.61 3kcr s ASN 17 Ca 0.00 0.82 0.04 0.00 -1.57 0.00 0.00 52.86 52.14 3kcr s ASN 17 Cb 0.00 -2.19 -0.04 0.00 -0.02 0.00 0.00 41.25 39.00 3kcr s ASN 17 CO 0.00 0.28 0.18 -0.13 -2.57 0.00 0.00 177.10 174.86 3kcr s ARG 18 N -1.40 1.62 0.00 -0.60 3.00 -1.26 -5.07 118.95 115.23 3kcr s ARG 18 Ca 0.26 -1.93 0.28 0.00 0.00 0.00 0.00 55.73 54.34 3kcr s ARG 18 Cb -0.15 -0.01 1.00 0.00 0.00 0.00 0.00 34.95 35.79 3kcr s ARG 18 CO 0.14 -0.49 1.72 0.41 0.00 0.00 0.00 175.30 177.08 3kcr n GLY 19 N -0.59 -0.61 0.83 -3.53 0.00 -1.26 -4.63 105.19 95.41 3kcr n GLY 19 Ca 0.02 -0.36 -0.04 0.00 0.00 0.00 0.00 46.02 45.64 3kcr n GLY 19 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3kcr n LEU 20 N -0.60 0.00 -3.83 0.99 4.77 -1.26 -3.98 117.00 113.10 3kcr n LEU 20 Ca 0.15 -0.11 -0.06 0.00 -0.03 0.00 0.00 56.01 55.96 3kcr n LEU 20 Cb 0.32 -0.20 0.01 0.00 -2.33 0.00 0.00 43.42 41.21 3kcr n LEU 20 CO 0.23 -1.54 0.64 0.00 -1.33 0.00 0.00 177.39 175.39 3kcr s ALA 21 N -2.01 -1.26 0.00 -1.18 0.00 -1.26 -4.20 121.76 111.84 3kcr s ALA 21 Ca 0.08 -0.36 0.00 0.00 0.00 0.00 0.00 51.96 51.68 3kcr s ALA 21 Cb -0.01 0.72 0.00 0.00 0.00 0.00 0.00 23.12 23.83 3kcr s ALA 21 CO 0.07 -1.03 0.00 1.04 0.00 0.00 0.00 175.76 175.84 3kcr n GLN 22 N -0.55 0.00 0.00 0.00 6.02 -1.26 -5.06 117.38 116.53 3kcr n GLN 22 Ca -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.93 3kcr n GLN 22 Cb 0.60 -0.09 0.00 0.00 1.02 0.00 0.00 30.24 31.77 3kcr n GLN 22 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3kcr n GLY 23 N 0.00 4.86 3.55 1.08 0.00 -1.26 -5.17 105.19 108.26 3kcr n GLY 23 Ca 0.00 -1.85 -0.26 0.00 0.00 0.00 0.00 46.02 43.91 3kcr n GLY 23 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3kcr s THR 24 N 2.03 1.01 -0.38 2.61 -4.23 -1.26 -4.95 115.64 110.47 3kcr s THR 24 Ca 0.00 -2.00 0.08 0.00 -1.18 0.00 0.00 61.69 58.59 3kcr s THR 24 Cb 0.00 -2.51 -0.08 0.00 1.34 0.00 0.00 72.50 71.26 3kcr s THR 24 CO 0.00 0.00 0.34 0.47 -0.54 0.00 0.00 174.62 174.89 3kcr n ASP 25 N -1.08 0.40 -3.50 3.99 10.43 -1.26 -2.02 116.55 123.50 3kcr n ASP 25 Ca -0.07 -0.70 -0.16 0.00 2.57 0.00 0.00 54.79 56.43 3kcr n ASP 25 Cb 0.66 0.97 -0.05 0.00 1.84 0.00 0.00 41.12 44.54 3kcr n ASP 25 CO 0.00 0.00 0.00 0.68 -1.07 0.00 0.00 177.20 176.81 3kcr s VAL 26 N -1.69 0.00 0.00 2.53 -7.23 -1.26 -4.07 120.40 108.68 3kcr s VAL 26 Ca 0.03 -0.02 0.00 0.00 -1.81 0.00 0.00 61.98 60.18 3kcr s VAL 26 Cb 0.06 -0.99 0.00 0.00 0.56 0.00 0.00 36.38 36.01 3kcr s VAL 26 CO 0.31 -0.01 0.06 -1.54 -0.31 0.00 0.00 175.10 173.60 3kcr n SER 27 N 0.58 0.00 -0.02 4.85 3.41 -1.26 -4.87 113.62 116.31 3kcr n SER 27 Ca -0.19 -0.61 0.00 0.00 -0.26 0.00 0.00 58.87 57.81 3kcr n SER 27 Cb 0.59 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.54 3kcr n SER 27 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 3kcr n PHE 28 N 0.00 0.00 -3.58 7.33 3.72 -1.26 -5.08 117.46 118.58 3kcr n PHE 28 Ca 0.00 0.00 -0.40 0.00 -0.05 0.00 0.00 57.45 57.00 3kcr n PHE 28 Cb 0.31 0.12 -0.07 0.00 -0.94 0.00 0.00 39.48 38.90 3kcr n PHE 28 CO 0.00 0.00 0.00 0.20 -0.05 0.00 0.00 176.76 176.91 3kcr s GLY 29 N 0.00 2.69 0.00 1.37 0.00 -1.26 -2.73 107.32 107.40 3kcr s GLY 29 Ca 0.00 -3.42 0.23 0.00 0.00 0.00 0.00 44.72 41.53 3kcr s GLY 29 CO 0.00 1.17 1.43 1.44 0.00 0.00 0.00 173.10 177.14 3kcr n SER 30 N 3.35 2.92 -0.50 1.64 7.64 -0.77 -2.66 113.62 125.25 3kcr n SER 30 Ca 0.13 -1.92 0.00 0.00 1.01 0.00 0.00 58.87 58.09 3kcr n SER 30 Cb 0.40 -0.17 0.00 0.00 -1.01 0.00 0.00 64.21 63.43 3kcr n SER 30 CO 0.00 0.00 0.00 0.49 -3.01 0.00 0.00 175.04 172.52 3kcr n PHE 31 N 1.16 0.00 -0.53 1.43 0.99 0.60 -4.58 117.46 116.53 3kcr n PHE 31 Ca 0.18 0.00 -0.29 0.00 -0.00 0.00 0.00 57.45 57.34 3kcr n PHE 31 Cb 0.53 0.12 0.26 0.00 -1.00 0.00 0.00 39.48 39.40 3kcr n PHE 31 CO 0.00 0.00 0.00 0.20 -0.00 0.00 0.00 176.76 176.96 3kcr s GLY 32 N -0.44 1.49 -0.03 1.37 0.00 -1.09 -4.22 107.32 104.39 3kcr s GLY 32 Ca 0.00 -0.45 0.05 0.00 0.00 0.00 0.00 44.72 44.32 3kcr s GLY 32 CO 0.00 0.39 -0.18 0.48 0.00 0.00 0.00 173.10 173.79 3kcr s LEU 33 N -7.43 1.97 0.47 0.66 2.34 -0.84 -0.84 118.68 115.01 3kcr s LEU 33 Ca 0.69 -0.36 0.08 0.00 0.06 0.00 0.00 54.13 54.59 3kcr s LEU 33 Cb -0.20 -1.01 0.03 0.00 -0.56 0.00 0.00 46.19 44.46 3kcr s LEU 33 CO 0.62 0.19 0.64 -0.75 -1.06 0.00 0.00 176.35 175.99 3kcr s LYS 34 N -0.16 2.67 -0.14 1.48 2.20 0.48 -0.63 119.74 125.65 3kcr s LYS 34 Ca 0.00 -1.29 0.01 0.00 -0.36 0.00 0.00 55.97 54.33 3kcr s LYS 34 Cb -0.10 -2.71 -0.00 0.00 -1.51 0.00 0.00 37.83 33.51 3kcr s LYS 34 CO 0.01 -0.45 -0.17 0.00 -0.36 0.00 0.00 175.35 174.38 3kcr s ALA 35 N -2.47 2.44 0.00 3.13 0.00 -0.89 -2.66 121.76 121.31 3kcr s ALA 35 Ca 0.57 -1.01 0.00 0.00 0.00 0.00 0.00 51.96 51.52 3kcr s ALA 35 Cb -0.09 -1.13 0.00 0.00 0.00 0.00 0.00 23.12 21.90 3kcr s ALA 35 CO 0.35 0.07 0.00 1.33 0.00 0.00 0.00 175.76 177.51 3kcr n VAL 36 N 3.88 0.00 -1.61 0.00 0.24 -1.26 -1.41 118.33 118.16 3kcr n VAL 36 Ca -0.19 0.00 -0.30 0.00 -2.04 0.00 0.00 64.34 61.81 3kcr n VAL 36 Cb 0.52 -0.15 0.21 0.00 -1.47 0.00 0.00 33.84 32.95 3kcr n VAL 36 CO 0.00 0.00 0.00 -0.83 -2.14 0.00 0.00 176.83 173.86 3kcr s GLY 37 N -1.27 1.70 0.13 7.63 0.00 -1.04 -3.84 107.32 110.63 3kcr s GLY 37 Ca 0.00 -1.10 -0.08 0.00 0.00 0.00 0.00 44.72 43.54 3kcr s GLY 37 CO 0.00 -0.29 0.22 -1.60 0.00 0.00 0.00 173.10 171.43 3kcr s ARG 38 N -5.71 0.99 0.00 2.90 3.52 -1.26 -1.92 118.95 117.47 3kcr s ARG 38 Ca 0.73 -1.09 0.00 0.00 -0.13 0.00 0.00 55.73 55.24 3kcr s ARG 38 Cb -0.06 0.35 0.00 0.00 -1.56 0.00 0.00 34.95 33.68 3kcr s ARG 38 CO 0.54 -0.34 0.00 0.41 -0.81 0.00 0.00 175.30 175.11 3kcr n GLY 39 N -0.13 0.25 3.13 8.12 0.00 -0.82 -4.89 105.19 110.84 3kcr n GLY 39 Ca -0.11 -1.37 -0.13 0.00 0.00 0.00 0.00 46.02 44.42 3kcr n GLY 39 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kcr s ARG 40 N -2.00 0.28 -0.19 1.61 0.52 -1.26 -2.05 118.95 115.86 3kcr s ARG 40 Ca 0.00 0.43 -0.14 0.00 -0.52 0.00 0.00 55.73 55.50 3kcr s ARG 40 Cb 0.00 0.07 -0.04 0.00 0.52 0.00 0.00 34.95 35.49 3kcr s ARG 40 CO 0.00 -0.08 0.33 -0.51 0.02 0.00 0.00 175.30 175.06 3kcr s LEU 41 N 0.51 4.19 0.01 2.53 1.43 0.50 -4.87 118.68 122.99 3kcr s LEU 41 Ca -0.03 0.46 -0.25 0.00 -1.03 0.00 0.00 54.13 53.28 3kcr s LEU 41 Cb -0.05 -2.41 -0.19 0.00 0.03 0.00 0.00 46.19 43.58 3kcr s LEU 41 CO -0.03 0.01 1.41 0.74 0.23 0.00 0.00 176.35 178.72 3kcr h THR 42 N 4.89 1.24 0.00 5.49 2.02 -1.92 -2.55 112.91 122.07 3kcr h THR 42 Ca -0.38 -0.76 0.00 0.00 0.77 0.00 0.00 66.41 66.03 3kcr h THR 42 Cb 1.16 1.75 0.00 0.00 -1.74 0.00 0.00 68.15 69.33 3kcr h THR 42 CO 0.73 0.20 0.00 0.00 0.37 0.00 0.00 175.52 176.81 3kcr n ALA 43 N -2.27 0.00 0.37 6.16 0.00 -1.26 -4.17 120.51 119.33 3kcr n ALA 43 Ca -0.08 0.00 0.13 0.00 0.00 0.00 0.00 53.44 53.49 3kcr n ALA 43 Cb 0.18 -0.19 0.36 0.00 0.00 0.00 0.00 19.45 19.80 3kcr n ALA 43 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kcr h ARG 44 N 0.31 0.00 0.00 0.00 3.08 -1.93 0.42 114.38 116.26 3kcr h ARG 44 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3kcr h ARG 44 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.05 3kcr h ARG 44 CO 0.00 0.00 -1.36 1.04 -1.07 0.00 0.00 179.97 178.58 3kcr n GLN 45 N -2.76 0.74 0.03 0.04 3.00 -1.26 -2.37 117.38 114.80 3kcr n GLN 45 Ca 0.04 -0.09 0.11 0.00 -0.01 0.00 0.00 57.00 57.05 3kcr n GLN 45 Cb 0.43 -1.41 0.02 0.00 0.00 0.00 0.00 30.24 29.28 3kcr n GLN 45 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.06 177.50 3kcr n ILE 46 N -1.79 0.21 1.24 5.09 -5.35 -1.25 -1.76 119.36 115.75 3kcr n ILE 46 Ca 0.00 -0.28 0.13 0.00 -0.27 0.00 0.00 62.75 62.33 3kcr n ILE 46 Cb 0.39 0.13 0.43 0.00 -1.74 0.00 0.00 39.64 38.85 3kcr n ILE 46 CO 0.00 0.00 0.00 -0.62 -1.76 0.00 0.00 176.55 174.17 3kcr n GLU 47 N -2.05 0.65 -0.02 6.28 -0.58 -1.18 -1.40 120.64 122.34 3kcr n GLU 47 Ca 0.02 -0.34 0.12 0.00 -0.42 0.00 0.00 57.16 56.54 3kcr n GLU 47 Cb 0.45 -1.49 0.11 0.00 -0.57 0.00 0.00 31.44 29.94 3kcr n GLU 47 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3kcr n ALA 48 N -0.88 2.46 -0.04 0.62 0.00 -0.90 -3.58 120.51 118.19 3kcr n ALA 48 Ca 0.12 -0.72 0.06 0.00 0.00 0.00 0.00 53.44 52.90 3kcr n ALA 48 Cb 0.33 -0.81 0.14 0.00 0.00 0.00 0.00 19.45 19.10 3kcr n ALA 48 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kcr n ALA 49 N 1.36 2.25 1.05 0.00 0.00 -0.72 -4.37 120.51 120.08 3kcr n ALA 49 Ca 0.14 -1.03 0.12 0.00 0.00 0.00 0.00 53.44 52.68 3kcr n ALA 49 Cb 0.60 -0.45 0.10 0.00 0.00 0.00 0.00 19.45 19.70 3kcr n ALA 49 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 3kcr n ARG 50 N 0.59 1.70 -0.79 0.00 3.00 -0.49 -1.92 116.66 118.75 3kcr n ARG 50 Ca 0.11 -1.37 -0.02 0.00 -0.00 0.00 0.00 57.85 56.58 3kcr n ARG 50 Cb 0.40 -1.47 0.26 0.00 0.00 0.00 0.00 32.46 31.65 3kcr n ARG 50 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17 3kcr n ARG 51 N 0.55 2.92 0.00 -0.14 1.74 -1.26 -3.71 116.66 116.75 3kcr n ARG 51 Ca 0.12 -3.03 0.00 0.00 -0.77 0.00 0.00 57.85 54.17 3kcr n ARG 51 Cb 0.51 -2.00 0.00 0.00 -1.02 0.00 0.00 32.46 29.95 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 -0.56 0.78 -0.01 7.54 0.00 -1.18 -4.48 120.51 122.58 3kcr n ALA 52 Ca 0.34 -0.01 0.08 0.00 0.00 0.00 0.00 53.44 53.85 3kcr n ALA 52 Cb 1.15 0.00 -0.14 0.00 0.00 0.00 0.00 19.45 20.47 3kcr n ALA 52 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 177.50 177.38 3kcr n MET 53 N 0.00 0.57 -0.08 0.00 0.00 -0.81 -1.37 117.12 115.44 3kcr n MET 53 Ca 0.00 -0.16 -0.05 0.00 0.00 0.00 0.00 57.70 57.50 3kcr n MET 53 Cb 0.44 -1.42 -0.16 0.00 0.00 0.00 0.00 33.22 32.08 3kcr n MET 53 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 175.97 176.22 3kcr n THR 54 N -2.14 1.03 -2.06 1.12 -2.24 -1.25 -2.66 114.28 106.07 3kcr n THR 54 Ca -0.04 -0.76 0.00 0.00 -2.27 0.00 0.00 64.05 60.98 3kcr n THR 54 Cb 0.49 -0.35 0.00 0.00 -2.10 0.00 0.00 70.33 68.37 3kcr n THR 54 CO 0.00 0.00 0.00 -2.11 -0.57 0.00 0.00 175.07 172.39 3kcr n ARG 55 N -2.62 0.00 0.00 -0.78 1.85 -1.26 -3.74 116.66 110.12 3kcr n ARG 55 Ca -0.26 -0.95 0.00 0.00 -1.00 0.00 0.00 57.85 55.64 3kcr n ARG 55 Cb 1.01 -0.32 0.00 0.00 -1.05 0.00 0.00 32.46 32.10 3kcr n ARG 55 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 3kcr n ALA 56 N 0.06 0.00 0.74 2.89 0.00 -1.19 -4.46 120.51 118.56 3kcr n ALA 56 Ca -0.00 0.00 0.08 0.00 0.00 0.00 0.00 53.44 53.51 3kcr n ALA 56 Cb 0.72 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 20.10 3kcr n ALA 56 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 3kcr n VAL 57 N 0.00 0.00 0.00 0.00 0.31 -0.47 -4.60 118.33 113.57 3kcr n VAL 57 Ca 0.00 -0.17 0.00 0.00 -0.01 0.00 0.00 64.34 64.16 3kcr n VAL 57 Cb 0.00 1.04 0.00 0.00 -0.91 0.00 0.00 33.84 33.97 3kcr n VAL 57 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 3kcr n LYS 58 N -1.09 0.00 -2.73 5.55 5.02 -1.09 -2.95 118.16 120.88 3kcr n LYS 58 Ca 0.04 0.00 -0.10 0.00 -2.02 0.00 0.00 58.31 56.23 3kcr n LYS 58 Cb 0.27 0.00 0.03 0.00 -0.02 0.00 0.00 35.03 35.31 3kcr n LYS 58 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 3kcr n ARG 59 N 13.04 1.12 -3.47 1.97 1.74 -1.26 -4.13 116.66 125.67 3kcr n ARG 59 Ca 0.00 -3.11 -0.12 0.00 -0.77 0.00 0.00 57.85 53.85 3kcr n ARG 59 Cb 0.00 -1.18 -0.03 0.00 -1.02 0.00 0.00 32.46 30.23 3kcr n ARG 59 CO 0.00 0.00 0.00 1.14 -1.52 0.00 0.00 177.63 177.25 3kcr s GLN 60 N -2.68 1.09 1.48 5.56 -2.07 -1.15 -5.15 119.66 116.74 3kcr s GLN 60 Ca 0.28 -0.27 0.00 0.00 -1.82 0.00 0.00 55.36 53.55 3kcr s GLN 60 Cb 0.44 0.51 0.00 0.00 -1.09 0.00 0.00 33.01 32.87 3kcr s GLN 60 CO 0.01 -0.45 0.00 0.41 -1.32 0.00 0.00 175.29 173.94 3kcr n GLY 61 N -0.06 0.22 3.75 2.60 0.00 -0.64 -4.66 105.19 106.40 3kcr n GLY 61 Ca -0.15 -0.74 -0.09 0.00 0.00 0.00 0.00 46.02 45.04 3kcr n GLY 61 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kcr s LYS 62 N 0.00 2.03 0.30 1.61 -2.85 -0.55 -4.92 119.74 115.36 3kcr s LYS 62 Ca 0.00 -1.38 0.04 0.00 -1.00 0.00 0.00 55.97 53.62 3kcr s LYS 62 Cb 0.00 0.58 -0.06 0.00 -2.06 0.00 0.00 37.83 36.29 3kcr s LYS 62 CO 0.00 -0.92 0.04 0.96 0.10 0.00 0.00 175.35 175.52 3kcr s ILE 63 N -2.91 1.18 0.13 3.79 -4.36 -1.26 -2.84 121.20 114.93 3kcr s ILE 63 Ca 0.18 -2.02 0.04 0.00 -0.26 0.00 0.00 60.65 58.59 3kcr s ILE 63 Cb -0.04 -2.67 -0.04 0.00 1.25 0.00 0.00 42.46 40.96 3kcr s ILE 63 CO 0.12 -0.09 -0.11 0.26 0.24 0.00 0.00 174.94 175.36 3kcr s TRP 64 N -3.31 1.22 -0.37 1.37 0.51 -1.20 -5.02 118.94 112.14 3kcr s TRP 64 Ca 0.34 -0.71 0.03 0.00 -2.12 0.00 0.00 56.10 53.64 3kcr s TRP 64 Cb 0.08 -0.63 0.15 0.00 -0.81 0.00 0.00 33.47 32.26 3kcr s TRP 64 CO 0.14 0.06 0.36 0.42 -0.51 0.00 0.00 176.95 177.42 3kcr s ILE 65 N -2.94 -0.30 -0.87 2.03 1.01 -1.26 -4.67 121.20 114.20 3kcr s ILE 65 Ca 0.13 -1.01 0.26 0.00 0.00 0.00 0.00 60.65 60.02 3kcr s ILE 65 Cb 0.00 -0.72 0.10 0.00 0.01 0.00 0.00 42.46 41.85 3kcr s ILE 65 CO 0.01 -0.60 1.53 0.54 0.00 0.00 0.00 174.94 176.41 3kcr n ARG 66 N 4.28 0.11 0.00 2.79 1.74 -1.26 -4.89 116.66 119.43 3kcr n ARG 66 Ca 0.11 0.05 0.00 0.00 -0.77 0.00 0.00 57.85 57.23 3kcr n ARG 66 Cb 0.45 -1.58 0.00 0.00 -1.02 0.00 0.00 32.46 30.30 3kcr n ARG 66 CO 0.00 0.00 0.00 1.33 -1.52 0.00 0.00 177.63 177.44 3kcr n VAL 67 N -1.76 0.00 -4.10 1.55 0.24 -1.26 -5.20 118.33 107.81 3kcr n VAL 67 Ca 0.05 0.00 -0.13 0.00 -2.04 0.00 0.00 64.34 62.22 3kcr n VAL 67 Cb 0.38 0.00 -0.06 0.00 -1.47 0.00 0.00 33.84 32.69 3kcr n VAL 67 CO 0.00 0.00 0.00 -0.36 -2.14 0.00 0.00 176.83 174.33 3kcr s PHE 68 N 0.58 0.95 -0.78 6.34 0.08 -1.26 -5.03 117.98 118.87 3kcr s PHE 68 Ca 0.00 -1.19 -0.25 0.00 0.12 0.00 0.00 56.93 55.61 3kcr s PHE 68 Cb 0.00 -0.14 -0.05 0.00 -0.57 0.00 0.00 43.02 42.26 3kcr s PHE 68 CO 0.00 -0.99 1.99 -2.14 -0.10 0.00 0.00 175.22 173.98 3kcr s PRO 69 N -3.54 2.46 0.00 0.24 0.02 -1.26 -4.78 135.00 128.14 3kcr s PRO 69 Ca 0.31 0.17 0.23 0.00 0.02 0.00 0.00 61.00 61.73 3kcr s PRO 69 Cb 0.01 -4.79 0.11 0.00 0.02 0.00 0.00 34.50 29.84 3kcr s PRO 69 CO 0.16 -3.27 1.18 -0.25 -0.33 0.00 0.00 177.00 174.49 3kcr n ASP 70 N 14.15 2.59 -4.37 2.53 8.00 -1.03 -2.71 116.55 135.72 3kcr n ASP 70 Ca 0.34 -1.80 -0.45 0.00 0.71 0.00 0.00 54.79 53.60 3kcr n ASP 70 Cb 0.49 0.19 -0.06 0.00 -0.02 0.00 0.00 41.12 41.72 3kcr n ASP 70 CO 0.00 0.00 0.00 -0.54 -0.39 0.00 0.00 177.20 176.27 3kcr s LYS 71 N -2.17 3.01 0.00 -1.24 3.01 -0.93 -4.68 119.74 116.75 3kcr s LYS 71 Ca 0.24 -1.37 0.00 0.00 -1.01 0.00 0.00 55.97 53.82 3kcr s LYS 71 Cb 0.19 -4.19 0.00 0.00 -1.01 0.00 0.00 37.83 32.82 3kcr s LYS 71 CO 0.41 -1.21 0.92 -0.35 0.51 0.00 0.00 175.35 175.63 3kcr n PRO 72 N 5.52 0.00 -0.88 -1.68 -0.04 -1.26 -0.44 135.00 136.22 3kcr n PRO 72 Ca -0.12 0.45 0.00 0.00 -0.04 0.00 0.00 63.50 63.80 3kcr n PRO 72 Cb 0.43 -1.42 0.00 0.00 -0.04 0.00 0.00 33.50 32.47 3kcr n PRO 72 CO 0.00 0.00 0.00 -0.89 -0.04 0.00 0.00 175.50 174.57 3kcr n ILE 73 N -1.83 -3.28 -3.01 0.52 5.41 -1.26 -1.34 119.36 114.57 3kcr n ILE 73 Ca 0.00 1.27 -0.20 0.00 1.00 0.00 0.00 62.75 64.82 3kcr n ILE 73 Cb 0.00 -2.02 0.01 0.00 -0.71 0.00 0.00 39.64 36.92 3kcr n ILE 73 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 176.55 176.97 3kcr s THR 74 N -1.93 3.38 -0.06 1.39 -4.23 -1.26 -0.94 115.64 111.99 3kcr s THR 74 Ca 0.00 -0.79 -0.03 0.00 -1.18 0.00 0.00 61.69 59.69 3kcr s THR 74 Cb 0.00 -3.20 0.03 0.00 1.34 0.00 0.00 72.50 70.67 3kcr s THR 74 CO 0.00 -0.11 0.14 -0.70 -0.54 0.00 0.00 174.62 173.41 3kcr s GLU 75 N -4.47 0.10 -0.35 3.99 2.12 -0.40 -4.80 118.70 114.90 3kcr s GLU 75 Ca 0.52 0.33 -0.24 0.00 0.36 0.00 0.00 54.97 55.94 3kcr s GLU 75 Cb -0.10 -0.13 0.01 0.00 0.26 0.00 0.00 34.13 34.17 3kcr s GLU 75 CO 0.35 -0.13 0.81 0.21 -0.54 0.00 0.00 175.26 175.96 3kcr s LYS 76 N 0.93 3.84 0.44 4.30 2.20 -1.26 -2.67 119.74 127.52 3kcr s LYS 76 Ca -0.07 0.45 -0.16 0.00 -0.36 0.00 0.00 55.97 55.84 3kcr s LYS 76 Cb -0.09 -3.78 -0.08 0.00 -1.51 0.00 0.00 37.83 32.36 3kcr s LYS 76 CO -0.05 -0.81 0.88 -1.25 -0.36 0.00 0.00 175.35 173.76 3kcr s PRO 77 N 3.12 3.97 0.47 4.03 0.04 -1.26 -4.98 135.00 140.40 3kcr s PRO 77 Ca 0.33 0.81 0.02 0.00 0.04 0.00 0.00 61.00 62.20 3kcr s PRO 77 Cb -0.13 -2.26 -0.01 0.00 0.04 0.00 0.00 34.50 32.13 3kcr s PRO 77 CO 0.16 -0.09 0.06 -0.48 0.04 0.00 0.00 177.00 176.68 3kcr s LEU 78 N -3.67 2.15 0.00 -3.56 2.34 -1.26 -4.98 118.68 109.71 3kcr s LEU 78 Ca 0.57 -1.68 0.00 0.00 0.06 0.00 0.00 54.13 53.07 3kcr s LEU 78 Cb -0.10 -0.46 0.00 0.00 -0.56 0.00 0.00 46.19 45.07 3kcr s LEU 78 CO 0.26 -0.91 0.00 0.00 -1.06 0.00 0.00 176.35 174.64 3kcr n ALA 79 N -1.13 0.00 -3.20 1.48 0.00 -1.26 -5.15 120.51 111.25 3kcr n ALA 79 Ca -0.14 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.18 3kcr n ALA 79 Cb 0.66 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 20.07 3kcr n ALA 79 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3kcr s VAL 80 N 0.00 0.04 0.48 0.00 0.11 -1.26 -5.15 120.40 114.63 3kcr s VAL 80 Ca 0.00 -0.34 -0.24 0.00 -2.93 0.00 0.00 61.98 58.47 3kcr s VAL 80 Cb 0.00 -1.05 -0.07 0.00 -1.53 0.00 0.00 36.38 33.73 3kcr s VAL 80 CO 0.00 -0.19 1.42 -2.11 -3.33 0.00 0.00 175.10 170.89 3kcr n ARG 81 N 0.02 2.08 -3.04 1.54 1.85 -1.26 -5.02 116.66 112.83 3kcr n ARG 81 Ca -0.17 0.75 -0.17 0.00 -1.00 0.00 0.00 57.85 57.25 3kcr n ARG 81 Cb 0.62 -2.62 0.01 0.00 -1.05 0.00 0.00 32.46 29.42 3kcr n ARG 81 CO 0.00 0.00 0.00 -1.64 -0.01 0.00 0.00 177.63 175.98 3kcr s MET 82 N -2.60 2.85 0.00 2.89 -1.94 -1.26 -4.94 119.30 114.29 3kcr s MET 82 Ca 0.65 -1.19 0.00 0.00 -1.71 0.00 0.00 55.69 53.44 3kcr s MET 82 Cb -0.44 -2.75 0.00 0.00 2.01 0.00 0.00 34.83 33.65 3kcr s MET 82 CO 0.55 -0.25 0.00 0.41 -0.01 0.00 0.00 175.02 175.71 3kcr n GLY 83 N -1.85 0.79 2.73 -0.03 0.00 -1.26 -5.11 105.19 100.46 3kcr n GLY 83 Ca 0.07 -0.73 -0.06 0.00 0.00 0.00 0.00 46.02 45.31 3kcr n GLY 83 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3kcr n LYS 84 N 0.00 0.53 0.00 1.61 4.76 -1.26 -5.15 118.16 118.65 3kcr n LYS 84 Ca 0.00 -1.60 0.00 0.00 -2.87 0.00 0.00 58.31 53.84 3kcr n LYS 84 Cb 0.00 -1.12 0.00 0.00 -1.84 0.00 0.00 35.03 32.07 3kcr n LYS 84 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3kcr n GLY 85 N 2.21 -0.30 3.60 0.72 0.00 -1.26 -4.86 105.19 105.30 3kcr n GLY 85 Ca 0.12 -0.96 -0.25 0.00 0.00 0.00 0.00 46.02 44.93 3kcr n GLY 85 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3kcr s LYS 86 N 0.00 1.98 0.00 1.61 2.20 -1.26 -5.14 119.74 119.14 3kcr s LYS 86 Ca 0.00 -1.82 0.00 0.00 -0.36 0.00 0.00 55.97 53.79 3kcr s LYS 86 Cb 0.00 -1.85 0.00 0.00 -1.51 0.00 0.00 37.83 34.47 3kcr s LYS 86 CO 0.00 0.14 0.00 0.41 -0.36 0.00 0.00 175.35 175.54 3kcr n GLY 87 N -0.90 -2.38 3.56 5.54 0.00 -1.26 -4.96 105.19 104.79 3kcr n GLY 87 Ca -0.04 -1.40 -0.33 0.00 0.00 0.00 0.00 46.02 44.25 3kcr n GLY 87 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3kcr s ASN 88 N -1.56 4.46 -0.37 1.61 0.01 -1.09 -4.80 114.94 113.21 3kcr s ASN 88 Ca 0.00 -0.11 -0.27 0.00 -0.71 0.00 0.00 52.86 51.76 3kcr s ASN 88 Cb 0.00 -1.04 -0.05 0.00 0.41 0.00 0.00 41.25 40.56 3kcr s ASN 88 CO 0.00 0.33 2.25 0.54 -1.51 0.00 0.00 177.10 178.71 3kcr s VAL 89 N -0.85 3.06 -0.03 1.60 0.11 -1.26 -1.27 120.40 121.76 3kcr s VAL 89 Ca 0.14 0.05 0.05 0.00 -2.93 0.00 0.00 61.98 59.28 3kcr s VAL 89 Cb -0.11 -3.11 0.07 0.00 -1.53 0.00 0.00 36.38 31.70 3kcr s VAL 89 CO 0.03 -0.09 0.93 -0.62 -3.33 0.00 0.00 175.10 172.02 3kcr n GLU 90 N 8.87 1.66 -3.48 1.54 1.02 -0.12 -4.94 120.64 125.19 3kcr n GLU 90 Ca 0.32 -1.50 -0.12 0.00 -0.02 0.00 0.00 57.16 55.84 3kcr n GLU 90 Cb 0.50 -0.96 -0.03 0.00 -0.02 0.00 0.00 31.44 30.92 3kcr n GLU 90 CO 0.00 0.00 0.00 0.66 1.18 0.00 0.00 177.13 178.97 3kcr n TYR 91 N -0.57 -1.05 -2.96 -0.32 4.01 -0.45 -5.01 117.16 110.82 3kcr n TYR 91 Ca 0.04 -1.88 -0.15 0.00 -0.16 0.00 0.00 57.90 55.75 3kcr n TYR 91 Cb 0.44 0.37 0.01 0.00 -0.31 0.00 0.00 39.34 39.85 3kcr n TYR 91 CO 0.00 0.00 0.00 0.91 -0.46 0.00 0.00 176.86 177.31 3kcr n TRP 92 N -0.45 -1.75 -0.86 -0.72 7.02 -1.14 -4.05 117.44 115.49 3kcr n TRP 92 Ca 0.02 -2.73 -0.34 0.00 -1.02 0.00 0.00 57.50 53.43 3kcr n TRP 92 Cb 0.45 0.65 0.10 0.00 -2.42 0.00 0.00 31.31 30.08 3kcr n TRP 92 CO 0.00 0.00 0.00 0.28 -2.02 0.00 0.00 177.69 175.95 3kcr n VAL 93 N 1.14 0.00 -3.80 -0.99 0.31 0.41 -3.82 118.33 111.58 3kcr n VAL 93 Ca 0.15 -0.28 -0.30 0.00 -0.01 0.00 0.00 64.34 63.90 3kcr n VAL 93 Cb 0.61 -0.36 -0.15 0.00 -0.91 0.00 0.00 33.84 33.03 3kcr n VAL 93 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3kcr s ALA 94 N -2.21 1.73 -0.15 3.52 0.00 -0.96 -2.18 121.76 121.51 3kcr s ALA 94 Ca 0.49 -1.66 -0.29 0.00 0.00 0.00 0.00 51.96 50.50 3kcr s ALA 94 Cb -0.15 -1.61 -0.04 0.00 0.00 0.00 0.00 23.12 21.32 3kcr s ALA 94 CO 0.72 -1.56 1.76 -0.51 0.00 0.00 0.00 175.76 176.17 3kcr s LEU 95 N 1.51 3.99 0.19 0.00 1.43 -1.26 -0.37 118.68 124.16 3kcr s LEU 95 Ca 0.07 1.93 0.09 0.00 -1.03 0.00 0.00 54.13 55.19 3kcr s LEU 95 Cb -0.18 -3.53 -0.04 0.00 0.03 0.00 0.00 46.19 42.47 3kcr s LEU 95 CO -0.19 -1.27 -0.19 0.27 0.23 0.00 0.00 176.35 175.20 3kcr s ILE 96 N 5.34 1.98 0.12 -0.59 -0.00 -0.87 -4.95 121.20 122.23 3kcr s ILE 96 Ca 0.79 -2.02 -0.09 0.00 -0.00 0.00 0.00 60.65 59.32 3kcr s ILE 96 Cb -0.30 -1.96 -0.00 0.00 -0.00 0.00 0.00 42.46 40.19 3kcr s ILE 96 CO 0.32 -0.32 0.24 0.00 -0.00 0.00 0.00 174.94 175.18 3kcr s GLN 97 N -2.94 0.97 0.97 0.37 -2.07 -1.23 -1.95 119.66 113.79 3kcr s GLN 97 Ca 0.19 -1.01 -0.13 0.00 -1.82 0.00 0.00 55.36 52.59 3kcr s GLN 97 Cb -0.06 0.36 0.08 0.00 -1.09 0.00 0.00 33.01 32.31 3kcr s GLN 97 CO 0.08 -0.33 0.56 -2.30 -1.32 0.00 0.00 175.29 171.98 3kcr n PRO 98 N -0.13 -0.56 -0.97 9.60 -0.02 -0.81 -4.12 135.00 138.00 3kcr n PRO 98 Ca -0.12 -0.12 0.00 0.00 -2.02 0.00 0.00 63.50 61.24 3kcr n PRO 98 Cb 0.63 -1.97 0.00 0.00 -0.02 0.00 0.00 33.50 32.14 3kcr n PRO 98 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kcr n GLY 99 N 1.26 0.80 3.46 -1.23 0.00 -0.50 -4.31 105.19 104.67 3kcr n GLY 99 Ca 0.07 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.83 3kcr n GLY 99 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kcr s LYS 100 N -0.03 1.65 0.65 1.61 -0.14 -1.26 -4.42 119.74 117.80 3kcr s LYS 100 Ca 0.00 -1.57 -0.14 0.00 -1.36 0.00 0.00 55.97 52.89 3kcr s LYS 100 Cb 0.00 -1.86 -0.01 0.00 -1.68 0.00 0.00 37.83 34.28 3kcr s LYS 100 CO 0.00 0.38 1.08 0.54 -0.76 0.00 0.00 175.35 176.59 3kcr s VAL 101 N -1.96 3.60 0.00 3.17 0.11 -0.86 -2.10 120.40 122.36 3kcr s VAL 101 Ca 0.24 0.68 0.00 0.00 -2.93 0.00 0.00 61.98 59.98 3kcr s VAL 101 Cb -0.07 -3.24 0.00 0.00 -1.53 0.00 0.00 36.38 31.54 3kcr s VAL 101 CO 0.12 -0.52 0.00 -0.11 -3.33 0.00 0.00 175.10 171.26 3kcr n LEU 102 N -2.51 0.24 0.00 2.54 7.94 -0.51 -4.39 117.00 120.31 3kcr n LEU 102 Ca 0.09 0.00 -0.19 0.00 -1.11 0.00 0.00 56.01 54.80 3kcr n LEU 102 Cb 0.53 0.00 -0.04 0.00 0.53 0.00 0.00 43.42 44.44 3kcr n LEU 102 CO 0.49 0.00 -0.14 0.00 -1.11 0.00 0.00 177.39 176.63 3kcr n TYR 103 N -1.04 0.68 -3.35 1.96 4.19 0.20 -4.93 117.16 114.88 3kcr n TYR 103 Ca 0.00 -1.49 0.02 0.00 3.31 0.00 0.00 57.90 59.74 3kcr n TYR 103 Cb 0.00 -0.19 -0.02 0.00 0.49 0.00 0.00 39.34 39.61 3kcr n TYR 103 CO 0.00 0.00 0.00 -1.21 0.91 0.00 0.00 176.86 176.56 3kcr s GLU 104 N -3.09 0.50 -0.02 2.98 2.02 -1.26 -1.99 118.70 117.84 3kcr s GLU 104 Ca 0.00 1.05 -0.03 0.00 0.02 0.00 0.00 54.97 56.01 3kcr s GLU 104 Cb 0.00 0.61 0.00 0.00 0.10 0.00 0.00 34.13 34.84 3kcr s GLU 104 CO 0.00 -0.37 0.07 -1.64 0.02 0.00 0.00 175.26 173.34 3kcr s MET 105 N 2.83 0.20 -0.08 1.61 -1.94 -1.10 -3.27 119.30 117.55 3kcr s MET 105 Ca 0.07 -0.10 -0.05 0.00 -1.71 0.00 0.00 55.69 53.90 3kcr s MET 105 Cb -0.12 0.08 0.03 0.00 2.01 0.00 0.00 34.83 36.83 3kcr s MET 105 CO -0.19 -0.04 0.19 -0.51 -0.01 0.00 0.00 175.02 174.47 3kcr s ASP 106 N -0.46 -0.19 0.00 3.03 1.01 -1.13 -0.29 116.67 118.63 3kcr s ASP 106 Ca -0.05 0.39 0.00 0.00 0.71 0.00 0.00 52.55 53.60 3kcr s ASP 106 Cb -0.03 0.34 0.00 0.00 1.01 0.00 0.00 42.92 44.23 3kcr s ASP 106 CO 0.00 -0.11 0.00 0.61 0.21 0.00 0.00 175.17 175.88 3kcr n GLY 107 N 3.60 0.71 2.89 0.21 0.00 -1.26 -1.48 105.19 109.86 3kcr n GLY 107 Ca -0.19 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.55 3kcr n GLY 107 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kcr s VAL 108 N -2.51 2.79 0.70 1.61 1.01 -1.26 -1.62 120.40 121.12 3kcr s VAL 108 Ca 0.00 -4.13 -0.17 0.00 0.00 0.00 0.00 61.98 57.68 3kcr s VAL 108 Cb 0.00 -2.84 -0.13 0.00 0.00 0.00 0.00 36.38 33.40 3kcr s VAL 108 CO 0.00 -0.99 -0.28 -2.65 0.00 0.00 0.00 175.10 171.18 3kcr n PRO 109 N 2.12 0.04 -0.21 2.72 -0.02 -1.26 -4.50 135.00 133.88 3kcr n PRO 109 Ca 0.18 0.02 0.07 0.00 -2.02 0.00 0.00 63.50 61.75 3kcr n PRO 109 Cb 0.35 -1.11 0.20 0.00 -0.02 0.00 0.00 33.50 32.92 3kcr n PRO 109 CO 0.00 0.00 0.00 -0.85 1.98 0.00 0.00 175.50 176.63 3kcr n GLU 110 N 1.55 2.00 0.12 -0.52 -0.00 -1.26 -0.60 120.64 121.93 3kcr n GLU 110 Ca 0.05 -1.55 0.11 0.00 -0.00 0.00 0.00 57.16 55.76 3kcr n GLU 110 Cb 0.51 -1.34 0.47 0.00 -0.00 0.00 0.00 31.44 31.07 3kcr n GLU 110 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.13 177.52 3kcr n GLU 111 N 0.76 0.16 0.00 3.44 1.02 -1.26 -0.31 120.64 124.45 3kcr n GLU 111 Ca 0.15 0.45 0.00 0.00 -0.02 0.00 0.00 57.16 57.74 3kcr n GLU 111 Cb 0.37 -1.83 0.00 0.00 -0.02 0.00 0.00 31.44 29.95 3kcr n GLU 111 CO 0.00 0.00 0.00 1.47 1.18 0.00 0.00 177.13 179.78 3kcr n LEU 112 N -2.13 0.00 -0.02 -4.62 -0.00 -0.89 -4.08 117.00 105.25 3kcr n LEU 112 Ca 0.01 -0.16 0.04 0.00 -0.00 0.00 0.00 56.01 55.90 3kcr n LEU 112 Cb 0.18 0.00 -0.04 0.00 -0.00 0.00 0.00 43.42 43.56 3kcr n LEU 112 CO 0.16 0.27 0.00 0.00 -0.00 0.00 0.00 177.39 177.82 3kcr n ALA 113 N 0.00 2.98 0.00 1.47 0.00 0.23 -2.08 120.51 123.12 3kcr n ALA 113 Ca 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 53.44 53.20 3kcr n ALA 113 Cb 0.36 -0.28 0.00 0.00 0.00 0.00 0.00 19.45 19.52 3kcr n ALA 113 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 3kcr n ARG 114 N -1.10 3.93 -0.59 0.00 0.63 -0.50 -3.82 116.66 115.20 3kcr n ARG 114 Ca 0.02 0.00 0.03 0.00 -0.92 0.00 0.00 57.85 56.97 3kcr n ARG 114 Cb 0.12 -0.60 0.23 0.00 0.45 0.00 0.00 32.46 32.66 3kcr n ARG 114 CO 0.00 0.00 0.00 0.39 -2.51 0.00 0.00 177.63 175.51 3kcr n GLU 115 N -0.42 2.40 -0.12 -0.14 1.02 0.57 -3.01 120.64 120.95 3kcr n GLU 115 Ca 0.00 -2.97 -0.00 0.00 -0.02 0.00 0.00 57.16 54.17 3kcr n GLU 115 Cb 0.02 -1.83 -0.00 0.00 -0.02 0.00 0.00 31.44 29.61 3kcr n GLU 115 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3kcr n ALA 116 N -0.81 0.21 -2.33 0.62 0.00 -1.22 -4.26 120.51 112.72 3kcr n ALA 116 Ca 0.27 -0.01 0.02 0.00 0.00 0.00 0.00 53.44 53.72 3kcr n ALA 116 Cb 0.96 -0.02 0.00 0.00 0.00 0.00 0.00 19.45 20.39 3kcr n ALA 116 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 3kcr n PHE 117 N 0.00 0.00 -0.28 0.00 7.35 -0.88 -4.57 117.46 119.08 3kcr n PHE 117 Ca -0.00 -0.40 0.06 0.00 -0.76 0.00 0.00 57.45 56.35 3kcr n PHE 117 Cb 0.09 -0.02 0.18 0.00 0.35 0.00 0.00 39.48 40.08 3kcr n PHE 117 CO 0.00 0.00 0.00 1.63 -0.76 0.00 0.00 176.76 177.63 3kcr n LYS 118 N 0.33 2.89 -0.10 -4.13 4.76 -1.17 -4.48 118.16 116.27 3kcr n LYS 118 Ca -0.00 -2.20 -0.12 0.00 -2.87 0.00 0.00 58.31 53.11 3kcr n LYS 118 Cb 0.99 -1.37 -0.04 0.00 -1.84 0.00 0.00 35.03 32.77 3kcr n LYS 118 CO 0.00 0.00 0.00 -0.07 -1.37 0.00 0.00 177.40 175.96 3kcr h LEU 119 N 2.24 0.65 -8.24 -0.35 3.38 -1.85 -3.42 115.31 107.72 3kcr h LEU 119 Ca 0.00 -0.42 -0.53 0.00 0.09 0.00 0.00 57.88 57.02 3kcr h LEU 119 Cb 0.84 -0.18 -0.08 0.00 0.09 0.00 0.00 40.66 41.33 3kcr h LEU 119 CO 0.03 0.92 1.24 0.00 0.09 0.00 0.00 178.44 180.73 3kcr s ALA 120 N -4.56 2.54 0.00 1.53 0.00 -1.26 -4.14 121.76 115.87 3kcr s ALA 120 Ca -0.13 -1.72 0.00 0.00 0.00 0.00 0.00 51.96 50.11 3kcr s ALA 120 Cb 0.08 -4.42 0.00 0.00 0.00 0.00 0.00 23.12 18.78 3kcr s ALA 120 CO 0.80 -3.68 0.00 0.00 0.00 0.00 0.00 175.76 172.88 3kcr n ALA 121 N 10.04 0.00 -1.51 0.00 0.00 -1.26 -4.23 120.51 123.54 3kcr n ALA 121 Ca 0.23 0.00 -0.01 0.00 0.00 0.00 0.00 53.44 53.65 3kcr n ALA 121 Cb 0.50 0.00 0.20 0.00 0.00 0.00 0.00 19.45 20.15 3kcr n ALA 121 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kcr n ALA 122 N 0.00 4.13 -1.97 0.00 0.00 -1.26 -3.98 120.51 117.43 3kcr n ALA 122 Ca 0.00 -3.21 0.00 0.00 0.00 0.00 0.00 53.44 50.23 3kcr n ALA 122 Cb 0.16 -0.62 0.00 0.00 0.00 0.00 0.00 19.45 19.00 3kcr n ALA 122 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3kcr n LYS 123 N -1.13 0.00 -3.77 0.00 5.02 -1.26 -5.09 118.16 111.94 3kcr n LYS 123 Ca 0.29 -0.23 -0.13 0.00 -2.02 0.00 0.00 58.31 56.22 3kcr n LYS 123 Cb 0.93 -0.12 -0.09 0.00 -0.02 0.00 0.00 35.03 35.73 3kcr n LYS 123 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3kcr s LEU 124 N 0.00 0.91 0.05 -0.35 1.43 -1.26 -4.63 118.68 114.83 3kcr s LEU 124 Ca 0.00 0.09 -0.28 0.00 -1.03 0.00 0.00 54.13 52.91 3kcr s LEU 124 Cb 0.00 1.21 -0.17 0.00 0.03 0.00 0.00 46.19 47.25 3kcr s LEU 124 CO 0.00 -0.42 1.46 1.55 0.23 0.00 0.00 176.35 179.17 3kcr h PRO 125 N 4.00 -0.57 -7.07 1.29 0.13 -1.92 -3.38 132.00 124.48 3kcr h PRO 125 Ca -0.30 0.04 -0.48 0.00 -0.87 0.00 0.00 66.00 64.40 3kcr h PRO 125 Cb 1.18 0.13 0.08 0.00 0.13 0.00 0.00 31.00 32.52 3kcr h PRO 125 CO 0.40 -0.31 0.09 0.96 -0.23 0.00 0.00 178.00 178.90 3kcr s ILE 126 N -5.46 2.06 0.20 -3.56 -4.36 -1.26 -4.98 121.20 103.84 3kcr s ILE 126 Ca -0.15 -0.66 0.11 0.00 -0.26 0.00 0.00 60.65 59.68 3kcr s ILE 126 Cb 0.03 -2.40 -0.04 0.00 1.25 0.00 0.00 42.46 41.30 3kcr s ILE 126 CO 0.59 0.00 -0.22 -0.54 0.24 0.00 0.00 174.94 175.01 3kcr s LYS 127 N -5.11 1.48 0.10 0.37 -0.14 -1.26 -4.76 119.74 110.42 3kcr s LYS 127 Ca 0.67 -1.54 0.00 0.00 -1.36 0.00 0.00 55.97 53.74 3kcr s LYS 127 Cb -0.05 -1.69 -0.00 0.00 -1.68 0.00 0.00 37.83 34.41 3kcr s LYS 127 CO 0.44 0.35 0.01 0.25 -0.76 0.00 0.00 175.35 175.65 3kcr n THR 128 N 0.10 0.00 -3.54 2.17 -2.24 -1.26 -2.49 114.28 107.02 3kcr n THR 128 Ca -0.11 -0.51 -0.13 0.00 -2.27 0.00 0.00 64.05 61.03 3kcr n THR 128 Cb 0.57 0.14 -0.05 0.00 -2.10 0.00 0.00 70.33 68.89 3kcr n THR 128 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 3kcr s THR 129 N -1.60 0.00 0.42 4.28 -1.32 -1.09 -4.82 115.64 111.52 3kcr s THR 129 Ca 0.02 0.00 -0.13 0.00 -1.21 0.00 0.00 61.69 60.37 3kcr s THR 129 Cb 0.00 -1.00 -0.07 0.00 -1.51 0.00 0.00 72.50 69.92 3kcr s THR 129 CO 0.01 0.00 0.82 0.12 -2.21 0.00 0.00 174.62 173.37 3kcr s PHE 130 N -1.57 3.45 0.26 9.09 5.99 -1.26 -0.39 117.98 133.56 3kcr s PHE 130 Ca -0.03 1.18 -0.08 0.00 0.00 0.00 0.00 56.93 58.00 3kcr s PHE 130 Cb -0.00 -2.55 -0.01 0.00 0.00 0.00 0.00 43.02 40.46 3kcr s PHE 130 CO 0.02 -0.14 0.42 0.14 -0.00 0.00 0.00 175.22 175.65 3kcr s VAL 131 N -2.37 0.00 0.16 3.12 -7.23 -0.02 -4.40 120.40 109.66 3kcr s VAL 131 Ca 0.54 -1.56 -0.01 0.00 -1.81 0.00 0.00 61.98 59.14 3kcr s VAL 131 Cb -0.10 -2.37 0.01 0.00 0.56 0.00 0.00 36.38 34.47 3kcr s VAL 131 CO 0.29 0.00 0.23 1.07 -0.31 0.00 0.00 175.10 176.38 3kcr n THR 132 N -0.41 0.00 -1.90 5.32 5.66 -1.20 -2.69 114.28 119.07 3kcr n THR 132 Ca -0.00 -0.80 0.00 0.00 -3.05 0.00 0.00 64.05 60.20 3kcr n THR 132 Cb 0.63 0.50 0.00 0.00 -1.55 0.00 0.00 70.33 69.91 3kcr n THR 132 CO 0.00 0.00 0.00 1.17 -3.05 0.00 0.00 175.07 173.19 3kcr n LYS 133 N -0.26 0.00 0.02 1.09 4.81 -1.09 -4.70 118.16 118.03 3kcr n LYS 133 Ca 0.00 -0.46 -0.18 0.00 -0.87 0.00 0.00 58.31 56.79 3kcr n LYS 133 Cb 0.27 -0.26 -0.13 0.00 0.02 0.00 0.00 35.03 34.93 3kcr n LYS 133 CO 0.00 0.00 0.00 1.79 1.17 0.00 0.00 177.40 180.36 3kcr h THR 134 N 5.41 1.49 0.00 3.15 1.35 -1.91 -3.41 112.91 119.00 3kcr h THR 134 Ca 0.00 -2.30 0.00 0.00 -0.55 0.00 0.00 66.41 63.56 3kcr h THR 134 Cb 1.16 2.92 0.00 0.00 -1.73 0.00 0.00 68.15 70.50 3kcr h THR 134 CO 0.00 0.65 -0.59 1.33 -0.25 0.00 0.00 175.52 176.67 3kcr n VAL 135 N -4.20 0.00 -0.29 6.82 0.24 -1.26 -5.23 118.33 114.41 3kcr n VAL 135 Ca -0.12 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.18 3kcr n VAL 135 Cb 0.73 0.24 0.00 0.00 -1.47 0.00 0.00 33.84 33.33 3kcr n VAL 135 CO 0.00 0.00 0.00 0.23 -2.14 0.00 0.00 176.83 174.92