#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kmc s ILE -4 N 0.00 5.10 -0.26 -0.61 1.10 -1.26 -4.97 121.20 120.30 2kmc s ILE -4 Ca 0.00 -1.38 -0.01 0.00 -0.51 0.00 0.00 60.65 58.74 2kmc s ILE -4 Cb 0.00 -4.40 0.13 0.00 0.15 0.00 0.00 42.46 38.34 2kmc s ILE -4 CO 0.00 -0.96 0.32 1.51 -2.11 0.00 0.00 174.94 173.70 2kmc s ASP -3 N 3.55 0.98 0.17 4.50 -4.77 -1.26 -4.75 116.67 115.10 2kmc s ASP -3 Ca 0.06 -0.30 -0.11 0.00 -3.30 0.00 0.00 52.55 48.91 2kmc s ASP -3 Cb -0.27 0.76 0.06 0.00 -1.09 0.00 0.00 42.92 42.38 2kmc s ASP -3 CO 0.03 -0.34 1.66 -0.65 0.70 0.00 0.00 175.17 176.57 2kmc h PRO -2 N 8.23 0.99 0.00 2.11 0.11 -1.97 -3.44 132.00 138.03 2kmc h PRO -2 Ca -0.15 -0.27 0.00 0.00 0.11 0.00 0.00 66.00 65.69 2kmc h PRO -2 Cb 1.12 -0.11 0.00 0.00 0.11 0.00 0.00 31.00 32.12 2kmc h PRO -2 CO 0.29 0.94 0.00 0.34 -0.21 0.00 0.00 178.00 179.36 2kmc n PHE -1 N -4.30 -1.54 -3.93 0.65 7.35 -1.26 -5.14 117.46 109.29 2kmc n PHE -1 Ca 0.03 0.00 -0.27 0.00 -0.76 0.00 0.00 57.45 56.45 2kmc n PHE -1 Cb 0.28 0.44 -0.01 0.00 0.35 0.00 0.00 39.48 40.54 2kmc n PHE -1 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 2kmc s THR 0 N -1.88 1.62 0.68 -2.13 -4.23 -1.26 -5.13 115.64 103.31 2kmc s THR 0 Ca 0.00 -1.52 -0.10 0.00 -1.18 0.00 0.00 61.69 58.89 2kmc s THR 0 Cb 0.00 -2.14 0.01 0.00 1.34 0.00 0.00 72.50 71.71 2kmc s THR 0 CO 0.00 0.00 1.06 -0.04 -0.54 0.00 0.00 174.62 175.10 2kmc s MET 1 N -4.26 2.87 0.73 3.99 -1.94 -1.26 -4.71 119.30 114.72 2kmc s MET 1 Ca 0.32 0.36 -0.06 0.00 -1.71 0.00 0.00 55.69 54.61 2kmc s MET 1 Cb -0.02 -2.07 0.10 0.00 2.01 0.00 0.00 34.83 34.85 2kmc s MET 1 CO 0.20 -0.97 1.03 -0.51 -0.01 0.00 0.00 175.02 174.77 2kmc s LEU 2 N -5.28 2.90 -0.78 -0.03 1.43 -1.26 -5.00 118.68 110.65 2kmc s LEU 2 Ca 0.57 0.13 -0.21 0.00 -1.03 0.00 0.00 54.13 53.60 2kmc s LEU 2 Cb -0.11 -2.62 0.09 0.00 0.03 0.00 0.00 46.19 43.58 2kmc s LEU 2 CO 0.50 -1.81 1.05 -0.44 0.23 0.00 0.00 176.35 175.88 2kmc s SER 3 N -4.63 6.36 0.06 2.29 0.01 -1.26 -4.98 113.70 111.56 2kmc s SER 3 Ca 0.64 -1.42 0.03 0.00 1.31 0.00 0.00 55.95 56.51 2kmc s SER 3 Cb -0.08 -2.42 -0.03 0.00 0.21 0.00 0.00 66.02 63.70 2kmc s SER 3 CO 0.45 -1.30 -0.09 -0.44 0.41 0.00 0.00 173.24 172.27 2kmc s SER 4 N 3.74 1.18 -1.14 2.44 0.01 -1.26 -5.08 113.70 113.58 2kmc s SER 4 Ca 0.27 -0.66 -0.06 0.00 1.31 0.00 0.00 55.95 56.81 2kmc s SER 4 Cb -0.11 0.02 0.26 0.00 0.21 0.00 0.00 66.02 66.40 2kmc s SER 4 CO 0.01 -0.21 1.61 0.61 0.41 0.00 0.00 173.24 175.67 2kmc n GLY 5 N 1.10 5.04 0.00 3.44 0.00 -1.26 -4.72 105.19 108.79 2kmc n GLY 5 Ca -0.20 -2.48 0.00 0.00 0.00 0.00 0.00 46.02 43.33 2kmc n GLY 5 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2kmc n ASP 6 N 2.14 0.00 0.02 1.61 2.03 -1.26 -4.27 116.55 116.83 2kmc n ASP 6 Ca 0.30 0.25 -0.06 0.00 0.52 0.00 0.00 54.79 55.80 2kmc n ASP 6 Cb 0.34 -0.40 -0.11 0.00 -0.72 0.00 0.00 41.12 40.23 2kmc n ASP 6 CO 0.00 0.00 0.00 0.17 -1.92 0.00 0.00 177.20 175.45 2kmc h LEU 7 N 0.00 0.00 -7.38 -2.67 -0.00 -2.05 -3.40 115.31 99.80 2kmc h LEU 7 Ca 0.00 0.00 -0.68 0.00 -0.00 0.00 0.00 57.88 57.20 2kmc h LEU 7 Cb 0.00 0.00 -0.37 0.00 -0.00 0.00 0.00 40.66 40.29 2kmc h LEU 7 CO 0.00 0.90 -0.34 -0.89 -0.00 0.00 0.00 178.44 178.11 2kmc s THR 8 N -2.71 3.67 -0.20 0.15 2.01 -1.26 -4.79 115.64 112.51 2kmc s THR 8 Ca -0.02 -3.52 0.05 0.00 0.31 0.00 0.00 61.69 58.51 2kmc s THR 8 Cb 0.09 -3.36 -0.15 0.00 0.01 0.00 0.00 72.50 69.08 2kmc s THR 8 CO 0.82 -0.96 -0.13 -1.54 -0.69 0.00 0.00 174.62 172.12 2kmc n SER 9 N 2.82 2.01 -3.13 3.53 3.41 -1.26 -4.23 113.62 116.76 2kmc n SER 9 Ca 0.14 -0.08 -0.18 0.00 -0.26 0.00 0.00 58.87 58.48 2kmc n SER 9 Cb 0.36 -0.02 -0.03 0.00 -0.26 0.00 0.00 64.21 64.27 2kmc n SER 9 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2kmc n ALA 10 N -2.99 1.72 -2.91 7.33 0.00 -1.26 -5.01 120.51 117.38 2kmc n ALA 10 Ca -0.35 -3.14 -0.10 0.00 0.00 0.00 0.00 53.44 49.85 2kmc n ALA 10 Cb 0.93 -0.94 -0.11 0.00 0.00 0.00 0.00 19.45 19.34 2kmc n ALA 10 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 2kmc s SER 11 N -1.97 0.42 0.19 0.00 0.01 -1.26 -3.14 113.70 107.95 2kmc s SER 11 Ca 0.37 -0.53 -0.09 0.00 1.31 0.00 0.00 55.95 57.00 2kmc s SER 11 Cb 0.29 0.09 -0.01 0.00 0.21 0.00 0.00 66.02 66.60 2kmc s SER 11 CO -0.09 -0.28 0.33 -1.66 0.41 0.00 0.00 173.24 171.94 2kmc s TRP 12 N -1.53 0.46 -0.18 2.43 1.48 0.75 -4.95 118.94 117.41 2kmc s TRP 12 Ca -0.13 -0.81 -0.16 0.00 -1.06 0.00 0.00 56.10 53.94 2kmc s TRP 12 Cb -0.09 -0.03 -0.04 0.00 -1.16 0.00 0.00 33.47 32.14 2kmc s TRP 12 CO -0.01 -0.79 0.38 -1.83 -4.06 0.00 0.00 176.95 170.64 2kmc s GLU 13 N -4.00 4.22 -0.23 3.25 -1.05 -1.26 -0.78 118.70 118.85 2kmc s GLU 13 Ca 0.21 0.21 0.00 0.00 -0.15 0.00 0.00 54.97 55.24 2kmc s GLU 13 Cb 0.03 -3.49 0.03 0.00 -0.44 0.00 0.00 34.13 30.25 2kmc s GLU 13 CO 0.04 0.06 -0.12 -1.17 0.95 0.00 0.00 175.26 175.02 2kmc s LEU 14 N 0.99 2.93 -0.26 1.83 2.96 0.13 -4.71 118.68 122.55 2kmc s LEU 14 Ca 0.19 -0.94 -0.25 0.00 -0.22 0.00 0.00 54.13 52.91 2kmc s LEU 14 Cb -0.14 -1.58 -0.00 0.00 0.50 0.00 0.00 46.19 44.97 2kmc s LEU 14 CO 0.07 -0.10 0.86 0.54 -1.32 0.00 0.00 176.35 176.40 2kmc s VAL 15 N 1.26 4.79 -0.29 1.68 0.11 -1.26 -0.35 120.40 126.34 2kmc s VAL 15 Ca -0.01 1.57 -0.07 0.00 -2.93 0.00 0.00 61.98 60.54 2kmc s VAL 15 Cb -0.16 -4.16 0.00 0.00 -1.53 0.00 0.00 36.38 30.53 2kmc s VAL 15 CO -0.07 -0.14 0.08 -0.69 -3.33 0.00 0.00 175.10 170.95 2kmc s VAL 16 N 2.95 4.03 -0.47 2.04 1.01 0.11 -4.22 120.40 125.85 2kmc s VAL 16 Ca 0.36 -0.59 -0.26 0.00 0.00 0.00 0.00 61.98 61.49 2kmc s VAL 16 Cb -0.15 -3.04 0.03 0.00 0.00 0.00 0.00 36.38 33.22 2kmc s VAL 16 CO 0.08 0.13 0.99 -0.13 0.00 0.00 0.00 175.10 176.18 2kmc s ARG 17 N 1.52 3.59 -0.29 2.72 0.52 0.11 -1.60 118.95 125.51 2kmc s ARG 17 Ca 0.03 0.28 -0.22 0.00 -0.52 0.00 0.00 55.73 55.30 2kmc s ARG 17 Cb -0.17 -3.92 -0.01 0.00 0.52 0.00 0.00 34.95 31.38 2kmc s ARG 17 CO 0.03 -1.27 0.72 0.08 0.02 0.00 0.00 175.30 174.88 2kmc s VAL 18 N 3.97 4.86 -0.38 3.52 1.01 0.26 0.53 120.40 134.18 2kmc s VAL 18 Ca 0.40 1.11 -0.16 0.00 0.00 0.00 0.00 61.98 63.33 2kmc s VAL 18 Cb -0.09 -4.07 0.00 0.00 0.00 0.00 0.00 36.38 32.22 2kmc s VAL 18 CO 0.28 -0.17 0.42 -0.62 0.00 0.00 0.00 175.10 175.01 2kmc s ASP 19 N 1.58 6.21 -0.80 3.32 2.15 0.23 -0.63 116.67 128.72 2kmc s ASP 19 Ca 0.30 -0.38 -0.15 0.00 0.43 0.00 0.00 52.55 52.75 2kmc s ASP 19 Cb -0.15 -2.22 0.19 0.00 -0.30 0.00 0.00 42.92 40.45 2kmc s ASP 19 CO 0.11 -0.46 0.79 -1.00 -0.17 0.00 0.00 175.17 174.44 2kmc s HIS 20 N 2.13 3.58 -2.04 -5.34 3.76 -1.26 -4.31 115.29 111.81 2kmc s HIS 20 Ca 0.13 -1.78 0.22 0.00 -0.15 0.00 0.00 55.06 53.48 2kmc s HIS 20 Cb -0.17 -3.90 1.24 0.00 1.11 0.00 0.00 32.58 30.87 2kmc s HIS 20 CO 0.13 -1.08 1.81 0.00 -0.85 0.00 0.00 174.74 174.74 2kmc n ALA 21 N 4.60 2.62 -0.22 -1.40 0.00 -1.26 -3.07 120.51 121.77 2kmc n ALA 21 Ca 0.11 -0.18 0.05 0.00 0.00 0.00 0.00 53.44 53.42 2kmc n ALA 21 Cb 0.46 -1.32 0.27 0.00 0.00 0.00 0.00 19.45 18.86 2kmc n ALA 21 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 2kmc n ASN 22 N -0.70 4.09 -0.15 0.00 4.13 -1.26 -4.82 115.26 116.54 2kmc n ASN 22 Ca 0.16 -2.58 0.00 0.00 1.68 0.00 0.00 54.58 53.85 2kmc n ASN 22 Cb 0.11 -0.60 0.00 0.00 -1.54 0.00 0.00 39.78 37.75 2kmc n ASN 22 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 2kmc n GLY 23 N 0.50 0.99 0.00 7.41 0.00 -1.24 -5.10 105.19 107.75 2kmc n GLY 23 Ca 0.19 -0.20 0.00 0.00 0.00 0.00 0.00 46.02 46.00 2kmc n GLY 23 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2kmc n GLU 24 N -0.16 0.56 -4.00 1.61 1.02 -1.17 -5.15 120.64 113.34 2kmc n GLU 24 Ca 0.00 0.00 -0.22 0.00 -0.02 0.00 0.00 57.16 56.92 2kmc n GLU 24 Cb 0.15 0.00 -0.05 0.00 -0.02 0.00 0.00 31.44 31.52 2kmc n GLU 24 CO 0.00 0.00 0.00 -0.65 1.18 0.00 0.00 177.13 177.66 2kmc s GLN 25 N -1.80 2.67 0.27 3.49 -1.52 -1.26 -4.75 119.66 116.76 2kmc s GLN 25 Ca 0.00 -1.29 -0.29 0.00 -1.95 0.00 0.00 55.36 51.83 2kmc s GLN 25 Cb 0.00 -2.41 -0.09 0.00 -0.22 0.00 0.00 33.01 30.29 2kmc s GLN 25 CO 0.00 0.21 1.03 -0.65 -0.25 0.00 0.00 175.29 175.63 2kmc s GLN 26 N -3.89 4.71 -0.14 2.91 -0.21 -1.26 -4.23 119.66 117.54 2kmc s GLN 26 Ca 0.37 1.66 0.02 0.00 0.02 0.00 0.00 55.36 57.42 2kmc s GLN 26 Cb -0.06 -3.19 0.00 0.00 1.00 0.00 0.00 33.01 30.77 2kmc s GLN 26 CO 0.25 0.32 -0.19 0.99 -2.12 0.00 0.00 175.29 174.54 2kmc s THR 27 N -1.20 2.34 -0.48 -0.19 2.01 0.19 -4.93 115.64 113.38 2kmc s THR 27 Ca 0.44 -0.89 -0.16 0.00 0.31 0.00 0.00 61.69 61.39 2kmc s THR 27 Cb -0.29 -1.96 0.07 0.00 0.01 0.00 0.00 72.50 70.34 2kmc s THR 27 CO 0.37 0.53 0.45 -1.61 -0.69 0.00 0.00 174.62 173.67 2kmc s GLU 28 N 0.77 3.01 -0.20 4.92 2.02 -1.26 0.93 118.70 128.90 2kmc s GLU 28 Ca -0.07 -1.27 -0.04 0.00 0.02 0.00 0.00 54.97 53.60 2kmc s GLU 28 Cb -0.16 -4.13 -0.02 0.00 0.10 0.00 0.00 34.13 29.92 2kmc s GLU 28 CO -0.00 -1.09 -0.02 0.42 0.02 0.00 0.00 175.26 174.59 2kmc s ILE 29 N 1.85 3.77 -0.51 -1.63 -1.09 -0.63 -4.94 121.20 118.03 2kmc s ILE 29 Ca 0.06 -0.37 -0.17 0.00 -2.23 0.00 0.00 60.65 57.94 2kmc s ILE 29 Cb -0.23 -2.70 0.08 0.00 -1.58 0.00 0.00 42.46 38.03 2kmc s ILE 29 CO 0.08 0.44 0.53 -0.89 -1.23 0.00 0.00 174.94 173.86 2kmc s THR 30 N 1.02 5.05 -0.04 2.92 2.01 -1.26 0.06 115.64 125.39 2kmc s THR 30 Ca 0.01 -0.93 -0.16 0.00 0.31 0.00 0.00 61.69 60.93 2kmc s THR 30 Cb -0.14 -4.27 -0.05 0.00 0.01 0.00 0.00 72.50 68.05 2kmc s THR 30 CO 0.01 -0.77 0.42 -0.76 -0.69 0.00 0.00 174.62 172.83 2kmc s LEU 31 N 2.11 4.40 -0.50 4.42 1.43 0.52 -4.85 118.68 126.22 2kmc s LEU 31 Ca 0.09 0.89 -0.20 0.00 -1.03 0.00 0.00 54.13 53.87 2kmc s LEU 31 Cb -0.23 -2.60 0.05 0.00 0.03 0.00 0.00 46.19 43.44 2kmc s LEU 31 CO 0.08 0.22 0.68 -0.60 0.23 0.00 0.00 176.35 176.96 2kmc s ARG 32 N -0.49 3.18 0.12 1.70 3.52 -1.26 0.21 118.95 125.93 2kmc s ARG 32 Ca 0.24 -0.70 0.05 0.00 -0.13 0.00 0.00 55.73 55.18 2kmc s ARG 32 Cb -0.16 -4.06 -0.04 0.00 -1.56 0.00 0.00 34.95 29.13 2kmc s ARG 32 CO 0.12 -1.23 -0.11 0.14 -0.81 0.00 0.00 175.30 173.41 2kmc s VAL 33 N 2.88 1.12 0.07 7.11 -7.23 0.04 -4.94 120.40 119.45 2kmc s VAL 33 Ca 0.19 -1.76 -0.06 0.00 -1.81 0.00 0.00 61.98 58.55 2kmc s VAL 33 Cb -0.17 -1.52 -0.05 0.00 0.56 0.00 0.00 36.38 35.20 2kmc s VAL 33 CO 0.14 -0.55 0.32 -0.44 -0.31 0.00 0.00 175.10 174.26 2kmc s SER 34 N -2.61 6.50 0.60 4.85 0.01 -1.26 -0.18 113.70 121.62 2kmc s SER 34 Ca 0.09 0.57 0.37 0.00 1.31 0.00 0.00 55.95 58.29 2kmc s SER 34 Cb -0.02 -2.09 1.93 0.00 0.21 0.00 0.00 66.02 66.05 2kmc s SER 34 CO 0.01 0.16 2.21 1.23 0.41 0.00 0.00 173.24 177.27 2kmc h GLY 35 N 3.44 0.00 0.25 3.44 0.00 -1.94 -1.00 103.07 107.26 2kmc h GLY 35 Ca -0.48 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.85 2kmc h GLY 35 CO 0.70 0.00 0.00 1.34 0.00 0.00 0.00 176.54 178.58 2kmc n ASP 36 N -3.27 0.38 -4.76 0.19 2.03 -1.26 -0.55 116.55 109.31 2kmc n ASP 36 Ca -0.02 -1.49 -0.39 0.00 0.52 0.00 0.00 54.79 53.40 2kmc n ASP 36 Cb 0.16 -0.02 -0.05 0.00 -0.72 0.00 0.00 41.12 40.48 2kmc n ASP 36 CO 0.00 0.00 0.00 -0.22 -1.92 0.00 0.00 177.20 175.06 2kmc s LEU 37 N -1.57 4.44 0.46 -2.67 2.96 -0.38 -4.84 118.68 117.08 2kmc s LEU 37 Ca 0.28 1.31 -0.18 0.00 -0.22 0.00 0.00 54.13 55.32 2kmc s LEU 37 Cb 0.14 -3.06 -0.09 0.00 0.50 0.00 0.00 46.19 43.67 2kmc s LEU 37 CO 0.22 0.08 0.94 -1.38 -1.32 0.00 0.00 176.35 174.89 2kmc s HIS 38 N -0.23 3.39 0.23 5.38 -3.43 -1.26 -0.10 115.29 119.27 2kmc s HIS 38 Ca 0.34 1.48 -0.07 0.00 -0.80 0.00 0.00 55.06 56.02 2kmc s HIS 38 Cb -0.19 -2.77 0.33 0.00 -1.43 0.00 0.00 32.58 28.51 2kmc s HIS 38 CO 0.20 -0.20 1.79 0.82 -2.00 0.00 0.00 174.74 175.35 2kmc h ILE 39 N 1.44 0.89 0.00 -5.38 1.08 -0.25 0.55 117.51 115.84 2kmc h ILE 39 Ca -0.48 -0.23 -0.01 0.00 -0.39 0.00 0.00 64.86 63.75 2kmc h ILE 39 Cb 1.18 0.16 -0.00 0.00 -3.07 0.00 0.00 36.82 35.09 2kmc h ILE 39 CO 0.62 0.12 -0.05 1.23 -0.69 0.00 0.00 178.15 179.38 2kmc h GLY 40 N 0.67 0.00 1.88 5.37 0.00 -1.20 0.50 103.07 110.28 2kmc h GLY 40 Ca 0.35 0.00 -0.21 0.00 0.00 0.00 0.00 47.33 47.47 2kmc h GLY 40 CO -0.24 0.00 -1.00 -1.33 0.00 0.00 0.00 176.54 173.97 2kmc h GLY 41 N 0.27 0.11 0.90 4.60 0.00 -1.15 -1.93 103.07 105.88 2kmc h GLY 41 Ca -0.00 -0.25 -0.05 0.00 0.00 0.00 0.00 47.33 47.04 2kmc h GLY 41 CO 0.01 0.22 0.03 -2.08 0.00 0.00 0.00 176.54 174.71 2kmc h VAL 42 N 0.04 1.25 -0.84 4.60 2.07 -0.54 -2.33 116.25 120.50 2kmc h VAL 42 Ca -0.04 -0.90 0.08 0.00 0.82 0.00 0.00 66.70 66.66 2kmc h VAL 42 Cb 1.70 1.19 -0.07 0.00 -1.52 0.00 0.00 31.29 32.60 2kmc h VAL 42 CO 0.14 0.30 0.50 0.24 0.02 0.00 0.00 177.57 178.77 2kmc h MET 43 N 0.38 0.84 -0.99 1.57 2.86 -0.91 -0.50 114.93 118.18 2kmc h MET 43 Ca 0.10 -0.05 0.02 0.00 -2.06 0.00 0.00 59.70 57.71 2kmc h MET 43 Cb 0.40 -0.19 -0.05 0.00 0.06 0.00 0.00 31.60 31.82 2kmc h MET 43 CO 0.01 0.56 0.65 1.25 1.06 0.00 0.00 176.91 180.44 2kmc h LEU 44 N 0.87 1.11 -1.10 1.22 5.85 -1.16 -1.80 115.31 120.30 2kmc h LEU 44 Ca 0.39 -0.02 -0.07 0.00 0.84 0.00 0.00 57.88 59.02 2kmc h LEU 44 Cb 0.28 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 41.03 2kmc h LEU 44 CO -0.21 0.78 -0.10 0.11 -0.34 0.00 0.00 178.44 178.68 2kmc h LYS 45 N 1.29 0.53 -0.22 1.25 1.57 -0.57 0.34 116.57 120.76 2kmc h LYS 45 Ca 0.38 -0.14 -0.01 0.00 -1.87 0.00 0.00 60.65 59.00 2kmc h LYS 45 Cb -0.07 -0.06 -0.01 0.00 0.08 0.00 0.00 32.23 32.17 2kmc h LYS 45 CO -0.10 0.63 0.09 -0.07 -0.57 0.00 0.00 179.45 179.43 2kmc h LEU 46 N 0.49 0.30 -0.25 2.94 -0.00 -0.54 0.39 115.31 118.65 2kmc h LEU 46 Ca 0.09 -0.16 -0.01 0.00 -0.00 0.00 0.00 57.88 57.81 2kmc h LEU 46 Cb 0.47 -0.08 -0.01 0.00 -0.00 0.00 0.00 40.66 41.04 2kmc h LEU 46 CO 0.03 0.38 0.13 0.58 -0.00 0.00 0.00 178.44 179.56 2kmc h VAL 47 N 0.21 1.12 0.00 1.22 2.07 -0.88 -1.44 116.25 118.56 2kmc h VAL 47 Ca 0.07 -0.34 -0.08 0.00 0.82 0.00 0.00 66.70 67.17 2kmc h VAL 47 Cb 0.16 0.89 -0.01 0.00 -1.52 0.00 0.00 31.29 30.82 2kmc h VAL 47 CO -0.01 0.12 -0.39 -0.33 0.02 0.00 0.00 177.57 176.98 2kmc h GLU 48 N 0.29 0.00 0.16 1.57 4.39 -0.92 0.34 114.58 120.41 2kmc h GLU 48 Ca 0.09 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.78 2kmc h GLU 48 Cb 0.08 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.73 2kmc h GLU 48 CO -0.01 0.39 -0.08 0.37 -1.16 0.00 0.00 179.01 178.52 2kmc h GLN 49 N 0.00 -0.21 0.03 2.33 5.75 -0.59 -3.33 115.11 119.09 2kmc h GLN 49 Ca -0.00 0.01 -0.22 0.00 -0.15 0.00 0.00 58.65 58.29 2kmc h GLN 49 Cb 0.86 0.05 -0.02 0.00 1.07 0.00 0.00 27.48 29.44 2kmc h GLN 49 CO 0.05 0.23 -1.04 0.52 -2.65 0.00 0.00 178.83 175.93 2kmc h MET 50 N -0.84 0.09 -5.82 1.69 2.86 -1.30 -3.48 114.93 108.12 2kmc h MET 50 Ca -0.02 -0.14 -0.34 0.00 -2.06 0.00 0.00 59.70 57.14 2kmc h MET 50 Cb 0.53 0.05 0.14 0.00 0.06 0.00 0.00 31.60 32.38 2kmc h MET 50 CO 0.04 1.04 -0.88 -1.71 1.06 0.00 0.00 176.91 176.46 2kmc n ASN 51 N -3.43 -5.18 -4.26 1.22 5.15 0.12 -5.01 115.26 103.87 2kmc n ASN 51 Ca -0.03 -0.83 -0.32 0.00 -0.60 0.00 0.00 54.58 52.81 2kmc n ASN 51 Cb 0.94 -4.40 -0.17 0.00 -0.53 0.00 0.00 39.78 35.62 2kmc n ASN 51 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 2kmc s ILE 52 N -3.45 2.05 -0.82 -1.44 1.01 -1.25 -5.08 121.20 112.22 2kmc s ILE 52 Ca 0.38 -1.06 -0.22 0.00 0.00 0.00 0.00 60.65 59.75 2kmc s ILE 52 Cb -0.09 -1.74 0.08 0.00 0.01 0.00 0.00 42.46 40.72 2kmc s ILE 52 CO 0.79 0.57 1.14 0.00 0.00 0.00 0.00 174.94 177.44 2kmc s ALA 53 N -0.10 3.08 0.36 9.38 0.00 -1.26 -4.96 121.76 128.27 2kmc s ALA 53 Ca -0.06 -2.16 0.05 0.00 0.00 0.00 0.00 51.96 49.79 2kmc s ALA 53 Cb -0.14 -4.08 -0.03 0.00 0.00 0.00 0.00 23.12 18.86 2kmc s ALA 53 CO 0.04 -3.05 0.17 -0.65 0.00 0.00 0.00 175.76 172.28 2kmc s GLN 54 N 3.97 1.81 -0.94 0.00 -1.52 -1.26 -5.08 119.66 116.65 2kmc s GLN 54 Ca 0.31 -2.07 -0.22 0.00 -1.95 0.00 0.00 55.36 51.42 2kmc s GLN 54 Cb -0.09 -0.25 0.07 0.00 -0.22 0.00 0.00 33.01 32.51 2kmc s GLN 54 CO 0.01 -0.52 1.31 0.34 -0.25 0.00 0.00 175.29 176.19 2kmc s ASP 55 N -3.49 6.46 0.00 5.90 2.15 -1.26 -4.77 116.67 121.66 2kmc s ASP 55 Ca 0.31 -1.43 0.18 0.00 0.43 0.00 0.00 52.55 52.04 2kmc s ASP 55 Cb 0.03 -2.52 0.65 0.00 -0.30 0.00 0.00 42.92 40.79 2kmc s ASP 55 CO 0.19 -1.44 1.48 0.79 -0.17 0.00 0.00 175.17 176.02 2kmc n TRP 56 N 8.30 0.26 0.15 -5.34 7.02 -1.26 -4.16 117.44 122.41 2kmc n TRP 56 Ca 0.24 -0.13 -0.07 0.00 -1.02 0.00 0.00 57.50 56.53 2kmc n TRP 56 Cb 0.50 0.00 -0.03 0.00 -2.42 0.00 0.00 31.31 29.36 2kmc n TRP 56 CO 0.00 0.00 0.00 0.77 -2.02 0.00 0.00 177.69 176.44 2kmc h SER 57 N 2.02 -0.36 -1.01 -0.99 0.02 -2.05 -3.29 113.55 107.89 2kmc h SER 57 Ca 0.00 0.01 -0.63 0.00 -0.84 0.00 0.00 61.79 60.33 2kmc h SER 57 Cb 0.45 0.09 -0.13 0.00 0.14 0.00 0.00 62.40 62.95 2kmc h SER 57 CO 0.00 -0.11 1.71 -0.67 -1.14 0.00 0.00 176.83 176.63 2kmc n ASP 58 N -4.02 7.46 -4.25 3.07 2.03 -1.26 -4.87 116.55 114.71 2kmc n ASP 58 Ca -0.05 -3.10 -0.25 0.00 0.52 0.00 0.00 54.79 51.91 2kmc n ASP 58 Cb 0.17 -1.33 -0.14 0.00 -0.72 0.00 0.00 41.12 39.10 2kmc n ASP 58 CO 0.00 0.00 0.00 -0.47 -1.92 0.00 0.00 177.20 174.81 2kmc s TYR 59 N -1.06 1.76 0.24 -0.67 6.14 -1.24 -3.21 117.35 119.30 2kmc s TYR 59 Ca 0.57 -0.38 -0.17 0.00 0.64 0.00 0.00 57.07 57.73 2kmc s TYR 59 Cb 0.26 -1.02 0.01 0.00 0.42 0.00 0.00 41.96 41.63 2kmc s TYR 59 CO -0.13 0.11 0.57 0.00 0.64 0.00 0.00 175.55 176.74 2kmc s ALA 60 N -0.90 -0.78 -0.02 3.97 0.00 -1.16 -4.94 121.76 117.92 2kmc s ALA 60 Ca 0.07 -0.48 -0.23 0.00 0.00 0.00 0.00 51.96 51.32 2kmc s ALA 60 Cb -0.09 0.93 -0.05 0.00 0.00 0.00 0.00 23.12 23.91 2kmc s ALA 60 CO 0.02 -0.90 0.68 -0.51 0.00 0.00 0.00 175.76 175.05 2kmc s LEU 61 N -2.94 4.38 -0.33 0.00 2.01 -1.25 -2.37 118.68 118.18 2kmc s LEU 61 Ca 0.14 1.23 -0.12 0.00 0.01 0.00 0.00 54.13 55.40 2kmc s LEU 61 Cb -0.02 -3.06 -0.01 0.00 0.01 0.00 0.00 46.19 43.11 2kmc s LEU 61 CO 0.04 -0.02 0.21 0.86 1.01 0.00 0.00 176.35 178.45 2kmc s TRP 62 N 0.30 3.21 -0.45 0.29 -0.11 0.35 0.22 118.94 122.75 2kmc s TRP 62 Ca 0.35 -0.40 -0.23 0.00 1.22 0.00 0.00 56.10 57.04 2kmc s TRP 62 Cb -0.18 -2.43 0.03 0.00 -1.50 0.00 0.00 33.47 29.38 2kmc s TRP 62 CO 0.19 -0.42 0.77 -0.46 -4.62 0.00 0.00 176.95 172.40 2kmc s TRP 63 N 1.67 3.00 -0.00 5.86 -0.11 0.09 -0.72 118.94 128.73 2kmc s TRP 63 Ca 0.05 0.12 -0.25 0.00 1.22 0.00 0.00 56.10 57.24 2kmc s TRP 63 Cb -0.17 -3.62 -0.19 0.00 -1.50 0.00 0.00 33.47 27.98 2kmc s TRP 63 CO 0.09 -0.98 1.33 1.49 -4.62 0.00 0.00 176.95 174.26 2kmc h GLU 64 N 8.97 -0.06 -0.91 5.86 4.81 -1.76 0.22 114.58 131.72 2kmc h GLU 64 Ca -0.25 0.00 0.04 0.00 -0.13 0.00 0.00 59.36 59.03 2kmc h GLU 64 Cb 1.09 0.01 -0.05 0.00 0.63 0.00 0.00 28.75 30.43 2kmc h GLU 64 CO 0.95 0.33 0.60 1.96 -0.73 0.00 0.00 179.01 182.11 2kmc h GLN 65 N -0.45 1.09 0.00 1.92 7.50 -1.93 -2.43 115.11 120.81 2kmc h GLN 65 Ca -0.01 -0.07 -0.02 0.00 0.50 0.00 0.00 58.65 59.06 2kmc h GLN 65 Cb 0.41 -0.24 -0.00 0.00 0.05 0.00 0.00 27.48 27.69 2kmc h GLN 65 CO 0.01 0.72 -1.14 1.63 -1.50 0.00 0.00 178.83 178.54 2kmc n LYS 66 N -4.45 0.61 -3.14 1.46 4.01 -1.21 -5.01 118.16 110.43 2kmc n LYS 66 Ca 0.12 0.10 -0.05 0.00 -0.51 0.00 0.00 58.31 57.97 2kmc n LYS 66 Cb 0.12 -1.80 0.00 0.00 -0.51 0.00 0.00 35.03 32.85 2kmc n LYS 66 CO 0.00 0.00 0.00 0.54 -1.11 0.00 0.00 177.40 176.83 2kmc n ARG 67 N -2.66 -1.52 -3.62 1.97 1.74 0.76 -5.05 116.66 108.27 2kmc n ARG 67 Ca -0.02 1.49 -0.16 0.00 -0.77 0.00 0.00 57.85 58.40 2kmc n ARG 67 Cb 0.59 -5.20 -0.07 0.00 -1.02 0.00 0.00 32.46 26.75 2kmc n ARG 67 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 2kmc s TRP 69 N -0.78 3.44 -0.66 0.00 0.52 -1.26 -0.73 118.94 119.47 2kmc s TRP 69 Ca -0.08 0.43 -0.26 0.00 0.02 0.00 0.00 56.10 56.21 2kmc s TRP 69 Cb -0.02 -2.21 0.04 0.00 -1.15 0.00 0.00 33.47 30.12 2kmc s TRP 69 CO 0.06 0.30 1.16 -0.51 0.02 0.00 0.00 176.95 177.98 2kmc s LEU 70 N 0.31 3.56 -0.00 2.99 2.01 0.13 -4.69 118.68 122.99 2kmc s LEU 70 Ca 0.11 -0.38 0.08 0.00 0.01 0.00 0.00 54.13 53.96 2kmc s LEU 70 Cb -0.12 -2.73 -0.10 0.00 0.01 0.00 0.00 46.19 43.25 2kmc s LEU 70 CO 0.00 -1.60 0.34 0.18 1.01 0.00 0.00 176.35 176.28 2kmc n LEU 71 N 8.61 0.34 -2.94 1.79 4.77 -1.26 -3.83 117.00 124.48 2kmc n LEU 71 Ca 0.03 -0.42 -0.30 0.00 -0.03 0.00 0.00 56.01 55.29 2kmc n LEU 71 Cb 0.48 0.00 -0.06 0.00 -2.33 0.00 0.00 43.42 41.51 2kmc n LEU 71 CO 0.69 0.08 2.81 0.29 -1.33 0.00 0.00 177.39 179.93 2kmc n LYS 72 N -1.29 3.05 0.27 3.23 5.02 -1.26 -4.60 118.16 122.58 2kmc n LYS 72 Ca 0.01 -1.78 0.17 0.00 -2.02 0.00 0.00 58.31 54.68 2kmc n LYS 72 Cb 0.15 -2.54 0.65 0.00 -0.02 0.00 0.00 35.03 33.27 2kmc n LYS 72 CO 0.00 0.00 0.00 1.79 -0.52 0.00 0.00 177.40 178.67 2kmc h THR 73 N 2.78 0.04 0.00 -0.18 1.35 -1.95 -0.90 112.91 114.05 2kmc h THR 73 Ca 0.65 -0.57 0.00 0.00 -0.55 0.00 0.00 66.41 65.94 2kmc h THR 73 Cb 0.59 1.55 0.00 0.00 -1.73 0.00 0.00 68.15 68.55 2kmc h THR 73 CO 1.33 0.01 0.00 -0.74 -0.25 0.00 0.00 175.52 175.88 2kmc h HIS 74 N 0.00 0.00 -4.07 4.73 -0.00 -1.95 0.36 115.15 114.22 2kmc h HIS 74 Ca -0.00 0.00 -0.46 0.00 -0.00 0.00 0.00 60.37 59.91 2kmc h HIS 74 Cb 0.55 0.00 -0.00 0.00 -0.00 0.00 0.00 27.41 27.96 2kmc h HIS 74 CO 0.00 0.00 0.32 -1.58 -0.00 0.00 0.00 177.93 176.67 2kmc s TRP 75 N -3.21 3.40 0.53 5.26 0.52 -0.34 -4.81 118.94 120.28 2kmc s TRP 75 Ca 0.08 1.46 0.01 0.00 0.02 0.00 0.00 56.10 57.66 2kmc s TRP 75 Cb 0.11 -2.76 0.02 0.00 -1.15 0.00 0.00 33.47 29.69 2kmc s TRP 75 CO 0.54 -0.23 0.75 0.95 0.02 0.00 0.00 176.95 178.99 2kmc s THR 76 N -2.41 3.10 0.13 2.01 -4.23 -1.26 -0.48 115.64 112.51 2kmc s THR 76 Ca 0.59 -0.58 -0.21 0.00 -1.18 0.00 0.00 61.69 60.31 2kmc s THR 76 Cb -0.10 -3.16 -0.01 0.00 1.34 0.00 0.00 72.50 70.57 2kmc s THR 76 CO 0.24 -0.12 1.68 -0.07 -0.54 0.00 0.00 174.62 175.81 2kmc h LEU 77 N 0.15 -0.36 -0.94 4.79 4.07 -0.18 0.26 115.31 123.10 2kmc h LEU 77 Ca -0.43 0.08 -0.08 0.00 0.08 0.00 0.00 57.88 57.53 2kmc h LEU 77 Cb 1.28 0.19 -0.02 0.00 1.08 0.00 0.00 40.66 43.20 2kmc h LEU 77 CO 0.54 -0.14 -0.09 -0.78 -1.08 0.00 0.00 178.44 176.89 2kmc h ASP 78 N -0.10 0.66 -0.48 -0.43 3.58 -1.02 0.01 116.42 118.64 2kmc h ASP 78 Ca 0.11 -0.18 -0.13 0.00 0.42 0.00 0.00 57.03 57.25 2kmc h ASP 78 Cb 0.26 -0.18 -0.01 0.00 1.72 0.00 0.00 39.33 41.12 2kmc h ASP 78 CO -0.25 0.79 -0.18 0.50 -2.88 0.00 0.00 179.24 177.21 2kmc h LYS 79 N 0.62 0.99 0.00 0.28 1.63 -1.61 -2.85 116.57 115.64 2kmc h LYS 79 Ca 0.11 -0.40 -0.15 0.00 -0.85 0.00 0.00 60.65 59.36 2kmc h LYS 79 Cb 0.52 -0.04 -0.02 0.00 -0.60 0.00 0.00 32.23 32.09 2kmc h LYS 79 CO 0.03 1.08 -0.70 0.00 -3.45 0.00 0.00 179.45 176.41 2kmc n GLY 81 N 0.49 0.96 3.56 0.00 0.00 -0.10 -5.08 105.19 105.02 2kmc n GLY 81 Ca -0.01 -0.06 -0.36 0.00 0.00 0.00 0.00 46.02 45.59 2kmc n GLY 81 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2kmc s VAL 82 N -2.00 4.69 0.00 1.61 0.11 -0.65 -5.02 120.40 119.15 2kmc s VAL 82 Ca 0.00 -0.05 0.00 0.00 -2.93 0.00 0.00 61.98 59.00 2kmc s VAL 82 Cb 0.00 -3.16 0.00 0.00 -1.53 0.00 0.00 36.38 31.69 2kmc s VAL 82 CO 0.00 0.39 0.00 0.00 -3.33 0.00 0.00 175.10 172.16 2kmc n GLN 83 N 4.23 1.66 -1.23 1.54 6.02 -1.26 -4.34 117.38 124.01 2kmc n GLN 83 Ca -0.16 0.00 -0.39 0.00 -0.01 0.00 0.00 57.00 56.44 2kmc n GLN 83 Cb 0.52 0.00 -0.04 0.00 1.02 0.00 0.00 30.24 31.74 2kmc n GLN 83 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 2kmc n ALA 84 N -3.00 4.29 0.00 -1.58 0.00 -1.26 -2.71 120.51 116.25 2kmc n ALA 84 Ca 0.00 -3.25 0.00 0.00 0.00 0.00 0.00 53.44 50.19 2kmc n ALA 84 Cb 0.00 -3.50 0.00 0.00 0.00 0.00 0.00 19.45 15.95 2kmc n ALA 84 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 2kmc n ASP 85 N 6.42 0.00 -4.80 0.00 2.03 -1.26 -5.10 116.55 113.83 2kmc n ASP 85 Ca 0.51 0.00 -0.34 0.00 0.52 0.00 0.00 54.79 55.48 2kmc n ASP 85 Cb 0.35 0.00 -0.04 0.00 -0.72 0.00 0.00 41.12 40.71 2kmc n ASP 85 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2kmc s ALA 86 N -1.00 2.91 -0.50 -1.67 0.00 -1.10 -5.01 121.76 115.39 2kmc s ALA 86 Ca 0.00 0.53 -0.17 0.00 0.00 0.00 0.00 51.96 52.32 2kmc s ALA 86 Cb 0.00 -3.22 0.08 0.00 0.00 0.00 0.00 23.12 19.97 2kmc s ALA 86 CO 0.00 -0.24 0.50 1.21 0.00 0.00 0.00 175.76 177.23 2kmc s ASN 87 N -2.13 6.18 -0.31 0.00 2.47 -1.26 -4.89 114.94 115.00 2kmc s ASN 87 Ca 0.65 -1.26 -0.09 0.00 0.42 0.00 0.00 52.86 52.58 2kmc s ASN 87 Cb -0.14 -2.23 -0.01 0.00 -1.45 0.00 0.00 41.25 37.43 2kmc s ASN 87 CO 0.20 -0.77 0.14 -0.22 -3.72 0.00 0.00 177.10 172.72 2kmc s LEU 88 N 2.00 4.03 -0.19 3.21 2.96 -1.26 -2.31 118.68 127.11 2kmc s LEU 88 Ca 0.08 -0.54 -0.09 0.00 -0.22 0.00 0.00 54.13 53.36 2kmc s LEU 88 Cb -0.23 -1.98 -0.05 0.00 0.50 0.00 0.00 46.19 44.43 2kmc s LEU 88 CO 0.08 -0.19 0.10 -0.22 -1.32 0.00 0.00 176.35 174.80 2kmc s LEU 89 N 1.59 4.00 -0.44 -0.68 2.96 0.11 -0.72 118.68 125.51 2kmc s LEU 89 Ca 0.04 0.14 -0.13 0.00 -0.22 0.00 0.00 54.13 53.97 2kmc s LEU 89 Cb -0.17 -2.03 0.06 0.00 0.50 0.00 0.00 46.19 44.56 2kmc s LEU 89 CO 0.05 0.17 0.32 0.12 -1.32 0.00 0.00 176.35 175.69 2kmc s PHE 90 N 0.43 3.28 0.02 5.38 5.36 0.19 0.13 117.98 132.76 2kmc s PHE 90 Ca 0.06 -1.12 -0.06 0.00 -0.96 0.00 0.00 56.93 54.85 2kmc s PHE 90 Cb -0.12 -2.95 -0.01 0.00 -0.34 0.00 0.00 43.02 39.60 2kmc s PHE 90 CO -0.00 -0.78 0.10 -0.08 -1.46 0.00 0.00 175.22 173.00 2kmc s THR 91 N 1.56 0.10 0.13 0.12 -1.32 -1.00 0.74 115.64 115.97 2kmc s THR 91 Ca 0.03 -0.86 -0.31 0.00 -1.21 0.00 0.00 61.69 59.35 2kmc s THR 91 Cb -0.23 -0.56 -0.09 0.00 -1.51 0.00 0.00 72.50 70.11 2kmc s THR 91 CO 0.05 -0.47 1.48 -2.16 -2.21 0.00 0.00 174.62 171.31 2kmc s PRO 92 N -1.80 4.27 0.00 7.08 0.04 -1.26 -3.01 135.00 140.32 2kmc s PRO 92 Ca -0.12 2.20 0.21 0.00 0.04 0.00 0.00 61.00 63.34 2kmc s PRO 92 Cb -0.06 -3.25 0.56 0.00 0.04 0.00 0.00 34.50 31.79 2kmc s PRO 92 CO -0.01 -0.53 1.47 0.00 0.04 0.00 0.00 177.00 177.97 2kmc n GLN 93 N 4.16 2.49 -1.84 4.56 10.64 -1.20 -4.97 117.38 131.22 2kmc n GLN 93 Ca 0.13 -2.30 -0.42 0.00 -1.83 0.00 0.00 57.00 52.58 2kmc n GLN 93 Cb 0.41 -1.51 -0.02 0.00 -0.86 0.00 0.00 30.24 28.25 2kmc n GLN 93 CO 0.00 0.00 0.00 -1.58 -1.83 0.00 0.00 177.06 173.65 2kmc s HIS 94 N -1.23 2.92 -0.56 2.61 2.46 -1.26 -4.94 115.29 115.29 2kmc s HIS 94 Ca 0.43 0.65 -0.18 0.00 0.47 0.00 0.00 55.06 56.43 2kmc s HIS 94 Cb 0.23 -4.01 0.11 0.00 -0.13 0.00 0.00 32.58 28.77 2kmc s HIS 94 CO 0.30 -3.62 0.62 0.15 -2.47 0.00 0.00 174.74 169.72 2kmc s LYS 95 N 0.44 3.03 0.00 2.88 -0.14 -1.26 -5.22 119.74 119.47 2kmc s LYS 95 Ca 0.68 -1.42 0.00 0.00 -1.36 0.00 0.00 55.97 53.87 2kmc s LYS 95 Cb -0.46 -4.26 0.00 0.00 -1.68 0.00 0.00 37.83 31.43 2kmc s LYS 95 CO 0.38 -1.43 0.51 0.00 -0.76 0.00 0.00 175.35 174.06