#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 2.19 0.06 -0.61 -5.25 -1.26 -5.15 121.20 111.19 2kmc s ILE -4 Ca 0.00 -1.11 -0.28 0.00 -0.99 0.00 0.00 60.65 58.27 2kmc s ILE -4 Cb 0.00 -2.30 0.09 0.00 2.95 0.00 0.00 42.46 43.20 2kmc s ILE -4 CO 0.00 0.00 1.05 1.51 -1.79 0.00 0.00 174.94 175.71 2kmc s ASP -3 N -4.52 -0.17 0.00 4.36 -4.77 -1.26 -5.01 116.67 105.29 2kmc s ASP -3 Ca 0.55 -0.25 0.03 0.00 -3.30 0.00 0.00 52.55 49.58 2kmc s ASP -3 Cb -0.05 0.37 0.17 0.00 -1.09 0.00 0.00 42.92 42.31 2kmc s ASP -3 CO 0.34 -0.66 0.52 -2.65 0.70 0.00 0.00 175.17 173.42 2kmc n PRO -2 N -0.42 0.31 -0.71 2.11 -0.02 -1.26 -4.95 135.00 130.07 2kmc n PRO -2 Ca -0.07 0.00 0.09 0.00 -2.02 0.00 0.00 63.50 61.50 2kmc n PRO -2 Cb 0.61 -1.14 -0.03 0.00 -0.02 0.00 0.00 33.50 32.92 2kmc n PRO -2 CO 0.00 0.00 0.00 1.19 1.98 0.00 0.00 175.50 178.67 2kmc n PHE -1 N -0.64 -1.83 -0.76 6.00 3.72 -1.26 -4.48 117.46 118.20 2kmc n PHE -1 Ca 0.02 0.96 0.05 0.00 -0.05 0.00 0.00 57.45 58.43 2kmc n PHE -1 Cb 0.01 -1.66 0.37 0.00 -0.94 0.00 0.00 39.48 37.25 2kmc n PHE -1 CO 0.00 0.00 0.00 0.25 -0.05 0.00 0.00 176.76 176.96 2kmc n THR 0 N -3.30 2.58 -1.44 4.37 -2.24 -1.26 -4.78 114.28 108.21 2kmc n THR 0 Ca -0.02 -1.31 -0.40 0.00 -2.27 0.00 0.00 64.05 60.05 2kmc n THR 0 Cb 0.33 -0.31 -0.02 0.00 -2.10 0.00 0.00 70.33 68.23 2kmc n THR 0 CO 0.00 0.00 0.00 0.23 -0.57 0.00 0.00 175.07 174.73 2kmc n MET 1 N 0.52 2.78 0.00 -0.78 2.81 -1.26 -2.84 117.12 118.35 2kmc n MET 1 Ca 0.27 -2.27 0.00 0.00 -1.81 0.00 0.00 57.70 53.88 2kmc n MET 1 Cb 1.15 -3.03 0.00 0.00 -0.71 0.00 0.00 33.22 30.63 2kmc n MET 1 CO 0.00 0.00 0.00 -0.11 1.51 0.00 0.00 175.97 177.37 2kmc n LEU 2 N 5.51 0.00 -3.56 4.03 7.94 -1.26 -4.97 117.00 124.68 2kmc n LEU 2 Ca 0.58 0.00 -0.41 0.00 -1.11 0.00 0.00 56.01 55.07 2kmc n LEU 2 Cb 0.33 0.15 -0.01 0.00 0.53 0.00 0.00 43.42 44.42 2kmc n LEU 2 CO 0.89 -0.15 2.86 -1.54 -1.11 0.00 0.00 177.39 178.34 2kmc n SER 3 N -1.76 6.21 -2.00 1.96 3.41 -1.13 -4.16 113.62 116.16 2kmc n SER 3 Ca 0.00 -2.80 -0.01 0.00 -0.26 0.00 0.00 58.87 55.80 2kmc n SER 3 Cb 0.00 -1.58 0.03 0.00 -0.26 0.00 0.00 64.21 62.41 2kmc n SER 3 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 2kmc n SER 4 N 4.52 0.01 0.00 4.04 7.64 -1.26 -5.11 113.62 123.46 2kmc n SER 4 Ca 0.62 -2.06 0.00 0.00 1.01 0.00 0.00 58.87 58.44 2kmc n SER 4 Cb 0.31 0.06 0.00 0.00 -1.01 0.00 0.00 64.21 63.57 2kmc n SER 4 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2kmc n GLY 5 N -0.42 -0.35 3.27 0.23 0.00 -1.26 -4.54 105.19 102.13 2kmc n GLY 5 Ca -0.08 -1.13 -0.44 0.00 0.00 0.00 0.00 46.02 44.36 2kmc n GLY 5 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2kmc s ASP 6 N -4.00 6.28 -0.03 1.61 1.01 -1.26 -4.77 116.67 115.51 2kmc s ASP 6 Ca 0.00 -2.47 0.03 0.00 0.71 0.00 0.00 52.55 50.82 2kmc s ASP 6 Cb 0.00 -2.13 -0.04 0.00 1.01 0.00 0.00 42.92 41.76 2kmc s ASP 6 CO 0.00 -0.60 0.02 -0.11 0.21 0.00 0.00 175.17 174.69 2kmc n LEU 7 N 4.22 0.00 -3.90 1.23 7.94 -1.26 -5.05 117.00 120.18 2kmc n LEU 7 Ca 0.05 0.00 -0.11 0.00 -1.11 0.00 0.00 56.01 54.85 2kmc n LEU 7 Cb 0.43 0.07 -0.11 0.00 0.53 0.00 0.00 43.42 44.34 2kmc n LEU 7 CO 0.38 0.07 -0.28 0.28 -1.11 0.00 0.00 177.39 176.73 2kmc s THR 8 N -2.10 0.06 -0.08 1.96 -1.32 -1.26 -5.02 115.64 107.88 2kmc s THR 8 Ca -0.02 -0.52 0.07 0.00 -1.21 0.00 0.00 61.69 60.01 2kmc s THR 8 Cb 0.01 -0.26 -0.24 0.00 -1.51 0.00 0.00 72.50 70.50 2kmc s THR 8 CO 0.14 -0.29 0.53 -0.24 -2.21 0.00 0.00 174.62 172.54 2kmc n SER 9 N 2.07 1.24 -1.48 8.08 2.88 -1.26 -4.99 113.62 120.15 2kmc n SER 9 Ca -0.19 0.32 0.00 0.00 -1.33 0.00 0.00 58.87 57.67 2kmc n SER 9 Cb 0.57 -0.26 0.00 0.00 -0.75 0.00 0.00 64.21 63.76 2kmc n SER 9 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2kmc n ALA 10 N -2.71 -2.37 -3.12 -1.46 0.00 -1.26 -2.49 120.51 107.10 2kmc n ALA 10 Ca -0.23 0.31 -0.45 0.00 0.00 0.00 0.00 53.44 53.08 2kmc n ALA 10 Cb 1.05 -1.13 -0.03 0.00 0.00 0.00 0.00 19.45 19.35 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 -0.55 6.52 0.12 0.00 0.01 -1.25 -3.37 113.70 115.17 2kmc s SER 11 Ca 0.00 -2.04 -0.10 0.00 1.31 0.00 0.00 55.95 55.13 2kmc s SER 11 Cb 0.00 -2.30 -0.06 0.00 0.21 0.00 0.00 66.02 63.86 2kmc s SER 11 CO 0.00 -0.93 0.43 -1.66 0.41 0.00 0.00 173.24 171.50 2kmc s TRP 12 N 1.88 3.55 -0.30 2.43 1.48 -0.09 -4.57 118.94 123.33 2kmc s TRP 12 Ca 0.21 0.79 -0.27 0.00 -1.06 0.00 0.00 56.10 55.77 2kmc s TRP 12 Cb -0.13 -2.17 0.01 0.00 -1.16 0.00 0.00 33.47 30.01 2kmc s TRP 12 CO -0.04 0.46 0.95 -1.83 -4.06 0.00 0.00 176.95 172.44 2kmc s GLU 13 N -2.15 4.07 -0.09 3.25 -1.05 -1.26 -0.95 118.70 120.52 2kmc s GLU 13 Ca 0.37 0.94 0.02 0.00 -0.15 0.00 0.00 54.97 56.14 2kmc s GLU 13 Cb -0.13 -3.71 -0.02 0.00 -0.44 0.00 0.00 34.13 29.83 2kmc s GLU 13 CO 0.20 -0.75 -0.14 -1.17 0.95 0.00 0.00 175.26 174.34 2kmc s LEU 14 N 3.28 2.69 -0.28 1.83 2.96 0.10 -4.78 118.68 124.48 2kmc s LEU 14 Ca 0.40 -0.28 -0.17 0.00 -0.22 0.00 0.00 54.13 53.86 2kmc s LEU 14 Cb -0.13 -1.57 -0.03 0.00 0.50 0.00 0.00 46.19 44.95 2kmc s LEU 14 CO 0.12 0.24 0.45 0.54 -1.32 0.00 0.00 176.35 176.38 2kmc s VAL 15 N -0.12 5.11 -0.34 1.68 0.11 -1.26 -0.68 120.40 124.90 2kmc s VAL 15 Ca -0.02 0.66 -0.07 0.00 -2.93 0.00 0.00 61.98 59.63 2kmc s VAL 15 Cb -0.14 -3.79 0.04 0.00 -1.53 0.00 0.00 36.38 30.96 2kmc s VAL 15 CO 0.04 0.08 0.11 -0.69 -3.33 0.00 0.00 175.10 171.30 2kmc s VAL 16 N 2.21 3.82 -0.45 2.04 1.01 0.49 -3.86 120.40 125.66 2kmc s VAL 16 Ca 0.18 -1.12 -0.26 0.00 0.00 0.00 0.00 61.98 60.78 2kmc s VAL 16 Cb -0.16 -3.17 0.03 0.00 0.00 0.00 0.00 36.38 33.08 2kmc s VAL 16 CO 0.10 -0.18 0.93 -0.13 0.00 0.00 0.00 175.10 175.82 2kmc s ARG 17 N 1.41 3.56 -0.35 2.72 0.52 -0.23 -1.04 118.95 125.54 2kmc s ARG 17 Ca -0.01 0.20 -0.25 0.00 -0.52 0.00 0.00 55.73 55.15 2kmc s ARG 17 Cb -0.20 -3.92 0.01 0.00 0.52 0.00 0.00 34.95 31.37 2kmc s ARG 17 CO 0.03 -1.20 0.86 0.08 0.02 0.00 0.00 175.30 175.09 2kmc s VAL 18 N 3.75 4.67 -0.13 3.52 1.01 0.24 0.58 120.40 134.04 2kmc s VAL 18 Ca 0.37 1.14 -0.13 0.00 0.00 0.00 0.00 61.98 63.36 2kmc s VAL 18 Cb -0.10 -4.26 -0.05 0.00 0.00 0.00 0.00 36.38 31.97 2kmc s VAL 18 CO 0.26 -0.43 0.29 -0.62 0.00 0.00 0.00 175.10 174.60 2kmc s ASP 19 N 1.79 6.49 0.00 3.32 2.15 0.24 -0.69 116.67 129.96 2kmc s ASP 19 Ca 0.35 0.58 0.04 0.00 0.43 0.00 0.00 52.55 53.95 2kmc s ASP 19 Cb -0.13 -2.18 -0.03 0.00 -0.30 0.00 0.00 42.92 40.28 2kmc s ASP 19 CO 0.16 0.18 -0.09 -1.00 -0.17 0.00 0.00 175.17 174.25 2kmc s HIS 20 N 0.01 2.82 0.02 -5.34 3.76 -1.26 -4.20 115.29 111.10 2kmc s HIS 20 Ca 0.17 -0.08 -0.21 0.00 -0.15 0.00 0.00 55.06 54.79 2kmc s HIS 20 Cb -0.13 -1.59 -0.16 0.00 1.11 0.00 0.00 32.58 31.80 2kmc s HIS 20 CO 0.05 0.33 1.29 0.00 -0.85 0.00 0.00 174.74 175.57 2kmc h ALA 21 N 4.65 0.17 -3.12 -1.40 0.00 -1.97 -3.44 119.26 114.15 2kmc h ALA 21 Ca -0.48 -0.34 -0.27 0.00 0.00 0.00 0.00 54.91 53.82 2kmc h ALA 21 Cb 1.16 -0.03 -0.34 0.00 0.00 0.00 0.00 17.79 18.58 2kmc h ALA 21 CO 0.52 0.07 -0.61 -0.80 0.00 0.00 0.00 179.25 178.43 2kmc s ASN 22 N -6.13 0.43 0.00 0.00 0.01 -1.26 -5.12 114.94 102.88 2kmc s ASN 22 Ca -0.14 0.35 0.00 0.00 -0.71 0.00 0.00 52.86 52.36 2kmc s ASN 22 Cb 0.04 0.29 0.00 0.00 0.41 0.00 0.00 41.25 41.99 2kmc s ASN 22 CO 0.75 -0.21 0.00 0.61 -1.51 0.00 0.00 177.10 176.73 2kmc n GLY 23 N 4.97 2.49 1.35 0.66 0.00 -1.26 -4.92 105.19 108.47 2kmc n GLY 23 Ca -0.12 -1.62 0.18 0.00 0.00 0.00 0.00 46.02 44.46 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 1.40 -2.83 -1.57 1.61 -0.58 -1.26 -4.69 120.64 112.73 2kmc n GLU 24 Ca 0.00 2.01 -0.11 0.00 -0.42 0.00 0.00 57.16 58.64 2kmc n GLU 24 Cb 0.00 -3.41 0.06 0.00 -0.57 0.00 0.00 31.44 27.52 2kmc n GLU 24 CO 0.00 0.00 0.00 1.04 -0.48 0.00 0.00 177.13 177.69 2kmc n GLN 25 N -4.12 0.28 -2.20 3.49 6.02 -1.26 -4.88 117.38 114.72 2kmc n GLN 25 Ca -0.02 -1.31 -0.36 0.00 -0.01 0.00 0.00 57.00 55.30 2kmc n GLN 25 Cb 0.62 -0.31 -0.04 0.00 1.02 0.00 0.00 30.24 31.53 2kmc n GLN 25 CO 0.00 0.00 0.00 -0.65 -1.01 0.00 0.00 177.06 175.40 2kmc s GLN 26 N -3.68 2.83 -0.49 -1.09 -0.21 -1.26 -4.61 119.66 111.15 2kmc s GLN 26 Ca 0.32 -0.02 -0.28 0.00 0.02 0.00 0.00 55.36 55.39 2kmc s GLN 26 Cb -0.02 -4.67 0.02 0.00 1.00 0.00 0.00 33.01 29.34 2kmc s GLN 26 CO 0.21 -2.75 1.31 0.99 -2.12 0.00 0.00 175.29 172.93 2kmc s THR 27 N 8.27 3.96 -0.45 -0.19 2.01 0.13 -4.58 115.64 124.78 2kmc s THR 27 Ca 0.60 0.92 -0.16 0.00 0.31 0.00 0.00 61.69 63.36 2kmc s THR 27 Cb -0.08 -4.44 0.05 0.00 0.01 0.00 0.00 72.50 68.03 2kmc s THR 27 CO 0.09 -1.02 0.39 -1.83 -0.69 0.00 0.00 174.62 171.57 2kmc s GLU 28 N 4.98 3.00 -0.17 4.92 -1.05 -1.26 0.79 118.70 129.91 2kmc s GLU 28 Ca 0.53 -1.17 -0.09 0.00 -0.15 0.00 0.00 54.97 54.10 2kmc s GLU 28 Cb -0.10 -4.07 -0.05 0.00 -0.44 0.00 0.00 34.13 29.47 2kmc s GLU 28 CO 0.29 -0.95 0.12 0.42 0.95 0.00 0.00 175.26 176.09 2kmc s ILE 29 N 1.78 5.28 -0.53 1.83 -1.09 -0.21 -4.84 121.20 123.42 2kmc s ILE 29 Ca 0.06 0.14 -0.17 0.00 -2.23 0.00 0.00 60.65 58.45 2kmc s ILE 29 Cb -0.22 -3.37 0.10 0.00 -1.58 0.00 0.00 42.46 37.39 2kmc s ILE 29 CO 0.09 0.49 0.52 -0.89 -1.23 0.00 0.00 174.94 173.91 2kmc s THR 30 N 0.01 5.11 -0.09 2.92 2.01 -1.26 -0.38 115.64 123.96 2kmc s THR 30 Ca 0.09 -1.17 -0.02 0.00 0.31 0.00 0.00 61.69 60.89 2kmc s THR 30 Cb -0.11 -4.30 -0.03 0.00 0.01 0.00 0.00 72.50 68.06 2kmc s THR 30 CO -0.00 -0.82 0.01 -0.76 -0.69 0.00 0.00 174.62 172.35 2kmc s LEU 31 N 1.91 3.60 -0.44 4.42 1.43 0.14 -4.84 118.68 124.90 2kmc s LEU 31 Ca 0.06 0.14 -0.20 0.00 -1.03 0.00 0.00 54.13 53.11 2kmc s LEU 31 Cb -0.26 -1.83 0.03 0.00 0.03 0.00 0.00 46.19 44.16 2kmc s LEU 31 CO 0.06 0.37 0.58 -0.13 0.23 0.00 0.00 176.35 177.46 2kmc s ARG 32 N -0.81 3.20 0.12 1.70 0.52 -1.26 0.02 118.95 122.44 2kmc s ARG 32 Ca 0.12 -0.56 0.09 0.00 -0.52 0.00 0.00 55.73 54.87 2kmc s ARG 32 Cb -0.11 -3.98 -0.04 0.00 0.52 0.00 0.00 34.95 31.34 2kmc s ARG 32 CO 0.02 -1.00 -0.16 0.14 0.02 0.00 0.00 175.30 174.33 2kmc s VAL 33 N 2.60 2.97 0.36 3.52 -7.23 -0.12 -4.73 120.40 117.77 2kmc s VAL 33 Ca 0.19 -1.50 -0.04 0.00 -1.81 0.00 0.00 61.98 58.82 2kmc s VAL 33 Cb -0.16 -2.38 -0.04 0.00 0.56 0.00 0.00 36.38 34.36 2kmc s VAL 33 CO 0.16 0.07 0.62 -0.94 -0.31 0.00 0.00 175.10 174.70 2kmc s SER 34 N -2.26 6.37 0.58 4.85 1.04 -1.25 -0.91 113.70 122.12 2kmc s SER 34 Ca 0.19 0.71 0.38 0.00 0.48 0.00 0.00 55.95 57.71 2kmc s SER 34 Cb -0.10 -2.15 1.85 0.00 0.10 0.00 0.00 66.02 65.73 2kmc s SER 34 CO 0.11 -0.32 2.14 1.23 0.98 0.00 0.00 173.24 177.38 2kmc h GLY 35 N 1.06 0.00 -2.15 7.32 0.00 -1.49 -1.64 103.07 106.17 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 0.64 0.00 0.00 1.22 0.00 0.00 0.00 176.54 178.40 2kmc n ASP 36 N -2.98 3.21 -4.67 0.19 9.92 -1.26 -2.52 116.55 118.44 2kmc n ASP 36 Ca -0.01 -2.22 -0.38 0.00 -0.53 0.00 0.00 54.79 51.64 2kmc n ASP 36 Cb 0.17 -0.44 -0.07 0.00 -0.64 0.00 0.00 41.12 40.14 2kmc n ASP 36 CO 0.00 0.00 0.00 -0.22 0.13 0.00 0.00 177.20 177.11 2kmc s LEU 37 N -1.30 4.15 0.44 0.64 2.96 -0.62 -4.93 118.68 120.02 2kmc s LEU 37 Ca 0.35 0.52 -0.19 0.00 -0.22 0.00 0.00 54.13 54.58 2kmc s LEU 37 Cb 0.21 -2.53 -0.10 0.00 0.50 0.00 0.00 46.19 44.28 2kmc s LEU 37 CO 0.18 -0.09 0.94 -1.38 -1.32 0.00 0.00 176.35 174.68 2kmc s HIS 38 N 1.38 3.36 0.23 5.38 -3.43 -1.26 -1.95 115.29 119.00 2kmc s HIS 38 Ca 0.19 1.53 -0.07 0.00 -0.80 0.00 0.00 55.06 55.91 2kmc s HIS 38 Cb -0.15 -2.80 0.38 0.00 -1.43 0.00 0.00 32.58 28.59 2kmc s HIS 38 CO 0.08 -0.16 1.69 0.82 -2.00 0.00 0.00 174.74 175.17 2kmc h ILE 39 N 1.63 0.57 -0.05 -5.38 1.08 -0.52 0.11 117.51 114.94 2kmc h ILE 39 Ca -0.48 -0.09 -0.02 0.00 -0.39 0.00 0.00 64.86 63.88 2kmc h ILE 39 Cb 1.18 0.28 -0.01 0.00 -3.07 0.00 0.00 36.82 35.21 2kmc h ILE 39 CO 0.62 0.05 -0.05 1.23 -0.69 0.00 0.00 178.15 179.30 2kmc h GLY 40 N 0.26 0.08 1.66 5.37 0.00 -1.43 -0.43 103.07 108.58 2kmc h GLY 40 Ca 0.37 -0.04 -0.18 0.00 0.00 0.00 0.00 47.33 47.48 2kmc h GLY 40 CO -0.47 0.04 -0.74 -1.33 0.00 0.00 0.00 176.54 174.03 2kmc h GLY 41 N 0.33 0.36 0.94 4.60 0.00 -1.03 -2.33 103.07 105.93 2kmc h GLY 41 Ca 0.02 -0.52 -0.04 0.00 0.00 0.00 0.00 47.33 46.78 2kmc h GLY 41 CO 0.01 0.47 0.10 -2.08 0.00 0.00 0.00 176.54 175.03 2kmc h VAL 42 N 0.22 1.23 -0.69 4.60 2.07 -0.56 -2.79 116.25 120.33 2kmc h VAL 42 Ca -0.03 -0.79 0.10 0.00 0.82 0.00 0.00 66.70 66.79 2kmc h VAL 42 Cb 1.32 0.97 -0.07 0.00 -1.52 0.00 0.00 31.29 31.98 2kmc h VAL 42 CO 0.12 0.28 0.32 0.24 0.02 0.00 0.00 177.57 178.55 2kmc h MET 43 N 0.52 0.52 -0.84 1.57 2.86 -0.97 -1.11 114.93 117.49 2kmc h MET 43 Ca 0.13 -0.03 0.03 0.00 -2.06 0.00 0.00 59.70 57.77 2kmc h MET 43 Cb 0.32 -0.12 -0.05 0.00 0.06 0.00 0.00 31.60 31.81 2kmc h MET 43 CO 0.00 0.34 0.54 1.25 1.06 0.00 0.00 176.91 180.11 2kmc h LEU 44 N 0.54 0.90 -0.99 1.22 6.46 -1.25 -2.42 115.31 119.76 2kmc h LEU 44 Ca 0.35 -0.01 -0.10 0.00 -0.12 0.00 0.00 57.88 57.99 2kmc h LEU 44 Cb 0.40 -0.20 -0.01 0.00 -0.73 0.00 0.00 40.66 40.11 2kmc h LEU 44 CO -0.29 0.62 -0.46 0.11 -0.62 0.00 0.00 178.44 177.80 2kmc h LYS 45 N 1.05 0.11 0.25 1.25 1.57 -0.96 -0.86 116.57 118.98 2kmc h LYS 45 Ca 0.33 -0.05 -0.01 0.00 -1.87 0.00 0.00 60.65 59.05 2kmc h LYS 45 Cb -0.00 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.31 2kmc h LYS 45 CO -0.11 0.55 -0.12 -0.07 -0.57 0.00 0.00 179.45 179.12 2kmc h LEU 46 N 0.09 -0.29 -0.53 2.94 -0.00 -0.91 -0.13 115.31 116.49 2kmc h LEU 46 Ca 0.00 -0.07 0.07 0.00 -0.00 0.00 0.00 57.88 57.88 2kmc h LEU 46 Cb 0.84 0.07 -0.06 0.00 -0.00 0.00 0.00 40.66 41.52 2kmc h LEU 46 CO 0.06 -0.11 0.21 0.58 -0.00 0.00 0.00 178.44 179.18 2kmc h VAL 47 N -0.45 0.84 -0.06 1.22 2.07 -1.20 -0.62 116.25 118.05 2kmc h VAL 47 Ca -0.03 -0.14 -0.02 0.00 0.82 0.00 0.00 66.70 67.32 2kmc h VAL 47 Cb 0.34 0.41 -0.01 0.00 -1.52 0.00 0.00 31.29 30.51 2kmc h VAL 47 CO 0.06 0.07 -0.08 -0.08 0.02 0.00 0.00 177.57 177.56 2kmc h GLU 48 N 0.40 0.08 0.16 1.57 4.81 -1.06 0.37 114.58 120.91 2kmc h GLU 48 Ca 0.25 -0.01 -0.01 0.00 -0.13 0.00 0.00 59.36 59.46 2kmc h GLU 48 Cb 0.26 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 29.62 2kmc h GLU 48 CO -0.24 0.17 -0.08 0.37 -0.73 0.00 0.00 179.01 178.50 2kmc h GLN 49 N 0.08 -0.20 0.05 1.92 5.75 0.48 -3.40 115.11 119.78 2kmc h GLN 49 Ca 0.02 0.01 -0.23 0.00 -0.15 0.00 0.00 58.65 58.31 2kmc h GLN 49 Cb 0.20 0.05 -0.02 0.00 1.07 0.00 0.00 27.48 28.78 2kmc h GLN 49 CO 0.01 0.20 -1.20 0.52 -2.65 0.00 0.00 178.83 175.71 2kmc h MET 50 N -0.91 0.10 -5.68 1.69 2.86 -1.25 -3.50 114.93 108.24 2kmc h MET 50 Ca -0.02 -0.16 -0.11 0.00 -2.06 0.00 0.00 59.70 57.34 2kmc h MET 50 Cb 0.50 0.06 0.00 0.00 0.06 0.00 0.00 31.60 32.23 2kmc h MET 50 CO 0.04 1.08 -0.33 0.09 1.06 0.00 0.00 176.91 178.84 2kmc n ASN 51 N -4.22 -7.15 -4.51 1.22 3.02 0.11 -5.01 115.26 98.73 2kmc n ASN 51 Ca -0.27 -0.18 -0.32 0.00 -0.03 0.00 0.00 54.58 53.78 2kmc n ASN 51 Cb 0.75 -4.46 -0.12 0.00 -0.61 0.00 0.00 39.78 35.35 2kmc n ASN 51 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 2kmc s ILE 52 N -2.89 3.20 -0.77 2.41 1.01 -1.26 -5.04 121.20 117.86 2kmc s ILE 52 Ca 0.05 -0.82 -0.25 0.00 0.00 0.00 0.00 60.65 59.63 2kmc s ILE 52 Cb -0.01 -2.32 -0.07 0.00 0.01 0.00 0.00 42.46 40.07 2kmc s ILE 52 CO 0.79 0.49 2.11 0.00 0.00 0.00 0.00 174.94 178.33 2kmc s ALA 53 N -0.85 1.47 0.25 9.38 0.00 -1.26 -4.83 121.76 125.93 2kmc s ALA 53 Ca 0.14 -0.99 -0.20 0.00 0.00 0.00 0.00 51.96 50.91 2kmc s ALA 53 Cb -0.11 -4.49 0.07 0.00 0.00 0.00 0.00 23.12 18.58 2kmc s ALA 53 CO 0.03 -4.93 0.94 1.14 0.00 0.00 0.00 175.76 172.95 2kmc s GLN 54 N 7.68 1.62 -0.21 0.00 -2.07 -1.26 -4.95 119.66 120.47 2kmc s GLN 54 Ca 0.79 -1.03 -0.16 0.00 -1.82 0.00 0.00 55.36 53.14 2kmc s GLN 54 Cb -0.11 0.46 -0.04 0.00 -1.09 0.00 0.00 33.01 32.24 2kmc s GLN 54 CO 0.08 -0.76 0.42 0.16 -1.32 0.00 0.00 175.29 173.88 2kmc s ASP 55 N -3.24 6.44 0.00 12.60 -4.77 -1.26 -4.93 116.67 121.51 2kmc s ASP 55 Ca 0.18 0.52 0.19 0.00 -3.30 0.00 0.00 52.55 50.14 2kmc s ASP 55 Cb -0.03 -2.24 0.52 0.00 -1.09 0.00 0.00 42.92 40.08 2kmc s ASP 55 CO 0.07 -0.11 1.44 0.79 0.70 0.00 0.00 175.17 178.06 2kmc n TRP 56 N 4.64 0.72 0.08 2.11 7.02 -1.26 -4.38 117.44 126.38 2kmc n TRP 56 Ca -0.08 -0.36 -0.13 0.00 -1.02 0.00 0.00 57.50 55.91 2kmc n TRP 56 Cb 0.51 0.00 -0.08 0.00 -2.42 0.00 0.00 31.31 29.32 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 3.47 -0.16 -3.16 -0.99 0.02 -2.05 -3.36 113.55 107.32 2kmc h SER 57 Ca 0.00 -0.19 -0.76 0.00 -0.84 0.00 0.00 61.79 60.00 2kmc h SER 57 Cb 0.79 0.04 -0.24 0.00 0.14 0.00 0.00 62.40 63.13 2kmc h SER 57 CO 0.00 0.10 -0.16 -0.62 -1.14 0.00 0.00 176.83 175.01 2kmc s ASP 58 N -5.24 6.25 -0.17 3.07 -1.08 -1.26 -5.00 116.67 113.24 2kmc s ASP 58 Ca -0.15 -1.87 -0.28 0.00 -0.52 0.00 0.00 52.55 49.74 2kmc s ASP 58 Cb 0.03 -2.22 0.08 0.00 -1.46 0.00 0.00 42.92 39.36 2kmc s ASP 58 CO 0.63 -0.84 0.74 -0.47 0.52 0.00 0.00 175.17 175.75 2kmc s TYR 59 N 1.51 -0.68 0.21 -5.34 6.14 -1.26 -4.03 117.35 113.90 2kmc s TYR 59 Ca 0.05 1.43 -0.23 0.00 0.64 0.00 0.00 57.07 58.97 2kmc s TYR 59 Cb -0.27 0.35 0.04 0.00 0.42 0.00 0.00 41.96 42.50 2kmc s TYR 59 CO 0.02 -0.47 0.77 0.00 0.64 0.00 0.00 175.55 176.51 2kmc s ALA 60 N -0.43 -1.43 -0.03 3.97 0.00 -1.16 -4.82 121.76 117.86 2kmc s ALA 60 Ca -0.05 0.02 -0.29 0.00 0.00 0.00 0.00 51.96 51.64 2kmc s ALA 60 Cb -0.02 0.78 -0.03 0.00 0.00 0.00 0.00 23.12 23.85 2kmc s ALA 60 CO 0.05 -0.97 0.94 -0.51 0.00 0.00 0.00 175.76 175.27 2kmc s LEU 61 N -2.87 4.34 -0.32 0.00 2.01 -1.25 -2.87 118.68 117.72 2kmc s LEU 61 Ca 0.09 1.57 -0.10 0.00 0.01 0.00 0.00 54.13 55.70 2kmc s LEU 61 Cb -0.04 -3.49 -0.01 0.00 0.01 0.00 0.00 46.19 42.66 2kmc s LEU 61 CO 0.01 -0.27 0.17 0.86 1.01 0.00 0.00 176.35 178.13 2kmc s TRP 62 N 1.16 3.19 -0.50 0.29 -0.11 0.27 0.28 118.94 123.52 2kmc s TRP 62 Ca 0.49 -0.55 -0.28 0.00 1.22 0.00 0.00 56.10 56.99 2kmc s TRP 62 Cb -0.20 -2.38 0.03 0.00 -1.50 0.00 0.00 33.47 29.42 2kmc s TRP 62 CO 0.25 -0.46 1.09 -0.46 -4.62 0.00 0.00 176.95 172.75 2kmc s TRP 63 N 1.63 2.80 -0.02 5.86 -0.11 0.13 -0.03 118.94 129.19 2kmc s TRP 63 Ca 0.05 0.55 -0.25 0.00 1.22 0.00 0.00 56.10 57.67 2kmc s TRP 63 Cb -0.17 -4.34 -0.18 0.00 -1.50 0.00 0.00 33.47 27.28 2kmc s TRP 63 CO 0.07 -1.29 1.18 1.49 -4.62 0.00 0.00 176.95 173.77 2kmc h GLU 64 N 9.26 -0.15 -0.11 5.86 4.22 -1.76 0.12 114.58 132.02 2kmc h GLU 64 Ca -0.24 0.01 -0.09 0.00 0.08 0.00 0.00 59.36 59.13 2kmc h GLU 64 Cb 1.06 0.03 -0.01 0.00 0.50 0.00 0.00 28.75 30.33 2kmc h GLU 64 CO 1.11 0.27 -0.33 1.96 -2.18 0.00 0.00 179.01 179.85 2kmc h GLN 65 N -0.63 0.22 0.00 1.92 4.20 -1.91 -2.46 115.11 116.45 2kmc h GLN 65 Ca -0.02 -0.09 0.00 0.00 0.06 0.00 0.00 58.65 58.61 2kmc h GLN 65 Cb 0.49 -0.01 0.00 0.00 0.30 0.00 0.00 27.48 28.26 2kmc h GLN 65 CO 0.03 0.53 -0.84 1.63 -0.67 0.00 0.00 178.83 179.50 2kmc n LYS 66 N -4.10 0.36 -3.25 1.46 4.76 -1.22 -4.99 118.16 111.17 2kmc n LYS 66 Ca -0.01 0.06 -0.13 0.00 -2.87 0.00 0.00 58.31 55.36 2kmc n LYS 66 Cb 0.41 -1.69 0.05 0.00 -1.84 0.00 0.00 35.03 31.97 2kmc n LYS 66 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 2kmc n ARG 67 N -2.19 -1.98 -3.78 1.97 5.12 0.36 -5.04 116.66 111.13 2kmc n ARG 67 Ca 0.02 0.96 -0.13 0.00 -1.93 0.00 0.00 57.85 56.77 2kmc n ARG 67 Cb 0.46 -5.65 -0.09 0.00 -1.16 0.00 0.00 32.46 26.02 2kmc n ARG 67 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 2kmc s TRP 69 N -1.05 3.43 -0.63 0.00 0.52 -1.26 0.21 118.94 120.16 2kmc s TRP 69 Ca -0.11 0.56 -0.25 0.00 0.02 0.00 0.00 56.10 56.31 2kmc s TRP 69 Cb -0.05 -2.36 0.04 0.00 -1.15 0.00 0.00 33.47 29.95 2kmc s TRP 69 CO 0.03 0.18 1.09 -0.51 0.02 0.00 0.00 176.95 177.76 2kmc s LEU 70 N 0.66 3.77 0.00 2.99 2.01 0.14 -4.74 118.68 123.52 2kmc s LEU 70 Ca 0.16 -0.40 0.11 0.00 0.01 0.00 0.00 54.13 54.00 2kmc s LEU 70 Cb -0.13 -2.75 -0.03 0.00 0.01 0.00 0.00 46.19 43.29 2kmc s LEU 70 CO 0.04 -1.49 0.62 0.18 1.01 0.00 0.00 176.35 176.71 2kmc n LEU 71 N 8.24 1.12 -3.57 1.79 4.77 -1.26 -3.84 117.00 124.24 2kmc n LEU 71 Ca 0.02 -0.71 -0.40 0.00 -0.03 0.00 0.00 56.01 54.89 2kmc n LEU 71 Cb 0.48 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.55 2kmc n LEU 71 CO 0.67 0.23 2.86 0.29 -1.33 0.00 0.00 177.39 180.12 2kmc n LYS 72 N -0.44 2.99 0.16 3.23 5.02 -1.26 -4.67 118.16 123.19 2kmc n LYS 72 Ca 0.04 -2.37 0.13 0.00 -2.02 0.00 0.00 58.31 54.08 2kmc n LYS 72 Cb 0.22 -3.07 0.56 0.00 -0.02 0.00 0.00 35.03 32.71 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 3.70 0.00 -0.01 -0.18 1.35 -1.95 -0.79 112.91 115.03 2kmc h THR 73 Ca 0.65 -0.19 0.00 0.00 -0.55 0.00 0.00 66.41 66.33 2kmc h THR 73 Cb 0.51 0.89 0.00 0.00 -1.73 0.00 0.00 68.15 67.81 2kmc h THR 73 CO 1.85 0.00 -0.39 1.41 -0.25 0.00 0.00 175.52 178.13 2kmc n HIS 74 N -2.35 0.00 -3.40 4.73 8.25 -1.26 -1.19 115.22 120.00 2kmc n HIS 74 Ca 0.01 0.00 -0.35 0.00 -0.26 0.00 0.00 57.72 57.12 2kmc n HIS 74 Cb 0.18 -0.11 -0.06 0.00 1.12 0.00 0.00 29.99 31.13 2kmc n HIS 74 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 2kmc s TRP 75 N -2.60 3.58 0.57 4.41 0.52 -0.30 -4.85 118.94 120.27 2kmc s TRP 75 Ca 0.20 1.00 -0.04 0.00 0.02 0.00 0.00 56.10 57.28 2kmc s TRP 75 Cb 0.18 -2.33 0.02 0.00 -1.15 0.00 0.00 33.47 30.20 2kmc s TRP 75 CO 0.58 0.42 0.85 0.95 0.02 0.00 0.00 176.95 179.78 2kmc s THR 76 N -1.49 3.38 0.20 2.01 -4.23 -1.26 -0.34 115.64 113.91 2kmc s THR 76 Ca 0.38 -0.23 -0.10 0.00 -1.18 0.00 0.00 61.69 60.56 2kmc s THR 76 Cb -0.14 -3.33 0.13 0.00 1.34 0.00 0.00 72.50 70.50 2kmc s THR 76 CO 0.19 -0.31 1.77 -0.07 -0.54 0.00 0.00 174.62 175.67 2kmc h LEU 77 N -0.09 0.37 -0.69 4.79 -0.00 -1.42 0.93 115.31 119.20 2kmc h LEU 77 Ca -0.45 0.05 0.01 0.00 -0.00 0.00 0.00 57.88 57.50 2kmc h LEU 77 Cb 1.27 -0.01 -0.04 0.00 -0.00 0.00 0.00 40.66 41.88 2kmc h LEU 77 CO 0.59 0.23 0.45 -0.78 -0.00 0.00 0.00 178.44 178.93 2kmc h ASP 78 N 0.52 0.76 0.38 -0.43 1.82 -1.74 0.65 116.42 118.38 2kmc h ASP 78 Ca 0.29 -0.01 -0.15 0.00 -0.39 0.00 0.00 57.03 56.76 2kmc h ASP 78 Cb 0.27 -0.18 -0.01 0.00 0.68 0.00 0.00 39.33 40.08 2kmc h ASP 78 CO -0.23 0.54 -0.64 0.50 -1.61 0.00 0.00 179.24 177.80 2kmc h LYS 79 N 0.90 0.24 0.00 0.28 1.63 -1.62 -2.99 116.57 115.02 2kmc h LYS 79 Ca 0.26 -0.18 -0.18 0.00 -0.85 0.00 0.00 60.65 59.71 2kmc h LYS 79 Cb -0.06 0.03 -0.02 0.00 -0.60 0.00 0.00 32.23 31.58 2kmc h LYS 79 CO -0.07 0.80 -0.82 0.00 -3.45 0.00 0.00 179.45 175.91 2kmc n GLY 81 N 0.79 0.83 3.64 0.00 0.00 0.19 -5.05 105.19 105.58 2kmc n GLY 81 Ca -0.01 0.00 -0.41 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 -2.09 4.87 0.02 1.61 0.11 -1.00 -5.02 120.40 118.90 2kmc s VAL 82 Ca 0.00 1.44 0.00 0.00 -2.93 0.00 0.00 61.98 60.49 2kmc s VAL 82 Cb 0.00 -4.07 0.00 0.00 -1.53 0.00 0.00 36.38 30.78 2kmc s VAL 82 CO 0.00 -0.05 0.03 0.00 -3.33 0.00 0.00 175.10 171.74 2kmc n GLN 83 N 5.94 0.70 0.08 1.54 1.13 -1.26 -4.60 117.38 120.91 2kmc n GLN 83 Ca 0.04 -0.08 -0.03 0.00 -1.94 0.00 0.00 57.00 54.99 2kmc n GLN 83 Cb 0.48 -0.02 -0.07 0.00 0.11 0.00 0.00 30.24 30.75 2kmc n GLN 83 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 2kmc h ALA 84 N -0.21 0.52 -0.05 -1.58 0.00 -1.95 -3.16 119.26 112.83 2kmc h ALA 84 Ca -0.01 -0.78 0.00 0.00 0.00 0.00 0.00 54.91 54.12 2kmc h ALA 84 Cb 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.77 2kmc h ALA 84 CO 0.01 1.02 0.00 -0.40 0.00 0.00 0.00 179.25 179.88 2kmc n ASP 85 N -3.25 1.25 -4.67 0.00 5.75 -1.26 -4.46 116.55 109.91 2kmc n ASP 85 Ca -0.01 -1.47 -0.42 0.00 -0.01 0.00 0.00 54.79 52.88 2kmc n ASP 85 Cb 0.87 -0.02 -0.04 0.00 -1.03 0.00 0.00 41.12 40.90 2kmc n ASP 85 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 2kmc s ALA 86 N -1.95 3.53 -0.20 2.12 0.00 -1.20 -4.99 121.76 119.07 2kmc s ALA 86 Ca 0.38 0.07 -0.29 0.00 0.00 0.00 0.00 51.96 52.11 2kmc s ALA 86 Cb 0.20 -3.28 -0.03 0.00 0.00 0.00 0.00 23.12 20.00 2kmc s ALA 86 CO 0.32 -0.71 1.64 1.21 0.00 0.00 0.00 175.76 178.22 2kmc s ASN 87 N 1.17 6.37 -0.13 0.00 2.47 -1.26 -4.83 114.94 118.73 2kmc s ASN 87 Ca 0.39 1.69 0.02 0.00 0.42 0.00 0.00 52.86 55.38 2kmc s ASN 87 Cb -0.16 -2.53 -0.00 0.00 -1.45 0.00 0.00 41.25 37.10 2kmc s ASN 87 CO 0.12 -1.25 -0.19 -0.22 -3.72 0.00 0.00 177.10 171.84 2kmc s LEU 88 N 5.21 2.32 -0.00 3.21 2.96 -1.25 -2.41 118.68 128.72 2kmc s LEU 88 Ca 0.73 -0.50 0.01 0.00 -0.22 0.00 0.00 54.13 54.15 2kmc s LEU 88 Cb -0.26 -1.50 -0.04 0.00 0.50 0.00 0.00 46.19 44.89 2kmc s LEU 88 CO 0.30 0.12 0.00 -0.22 -1.32 0.00 0.00 176.35 175.23 2kmc s LEU 89 N 0.61 3.52 -0.29 -0.68 2.96 0.95 -1.07 118.68 124.68 2kmc s LEU 89 Ca -0.10 -0.00 0.03 0.00 -0.22 0.00 0.00 54.13 53.83 2kmc s LEU 89 Cb -0.16 -2.02 0.07 0.00 0.50 0.00 0.00 46.19 44.58 2kmc s LEU 89 CO 0.03 0.28 -0.05 0.12 -1.32 0.00 0.00 176.35 175.41 2kmc s PHE 90 N -1.09 3.44 0.02 5.38 5.36 0.20 0.94 117.98 132.23 2kmc s PHE 90 Ca 0.20 -2.57 -0.06 0.00 -0.96 0.00 0.00 56.93 53.53 2kmc s PHE 90 Cb -0.12 -2.29 -0.01 0.00 -0.34 0.00 0.00 43.02 40.27 2kmc s PHE 90 CO 0.10 -0.90 0.10 -0.08 -1.46 0.00 0.00 175.22 172.98 2kmc s THR 91 N 1.03 0.11 0.28 0.12 -1.32 -1.14 0.82 115.64 115.54 2kmc s THR 91 Ca -0.02 -0.90 -0.30 0.00 -1.21 0.00 0.00 61.69 59.27 2kmc s THR 91 Cb -0.20 -0.64 -0.13 0.00 -1.51 0.00 0.00 72.50 70.03 2kmc s THR 91 CO -0.06 -0.49 1.32 -0.81 -2.21 0.00 0.00 174.62 172.36 2kmc n PRO 92 N 1.13 1.99 0.07 7.08 -0.04 -1.26 -3.01 135.00 140.96 2kmc n PRO 92 Ca -0.21 0.70 -0.21 0.00 -0.04 0.00 0.00 63.50 63.74 2kmc n PRO 92 Cb 0.57 -2.30 -0.15 0.00 -0.04 0.00 0.00 33.50 31.58 2kmc n PRO 92 CO 0.00 0.00 0.00 -0.56 -0.04 0.00 0.00 175.50 174.90 2kmc h GLN 93 N 3.35 0.35 0.00 0.54 3.07 -1.88 -3.40 115.11 117.14 2kmc h GLN 93 Ca -0.45 -0.61 0.00 0.00 0.09 0.00 0.00 58.65 57.69 2kmc h GLN 93 Cb 1.29 0.23 0.00 0.00 0.08 0.00 0.00 27.48 29.07 2kmc h GLN 93 CO 0.69 1.26 0.00 0.72 0.09 0.00 0.00 178.83 181.59 2kmc n HIS 94 N -3.55 0.00 -2.56 0.06 8.25 -1.26 -4.98 115.22 111.18 2kmc n HIS 94 Ca -0.23 -0.17 -0.41 0.00 -0.26 0.00 0.00 57.72 56.65 2kmc n HIS 94 Cb 1.07 -0.02 -0.03 0.00 1.12 0.00 0.00 29.99 32.13 2kmc n HIS 94 CO 0.00 0.00 0.00 0.15 0.64 0.00 0.00 176.34 177.13 2kmc s LYS 95 N -0.34 3.31 0.00 -0.41 -0.14 -1.26 -5.15 119.74 115.74 2kmc s LYS 95 Ca 0.00 -0.52 0.00 0.00 -1.36 0.00 0.00 55.97 54.09 2kmc s LYS 95 Cb 0.00 -4.54 0.00 0.00 -1.68 0.00 0.00 37.83 31.61 2kmc s LYS 95 CO 0.00 -2.16 0.00 -0.12 -0.76 0.00 0.00 175.35 172.31