#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kmc n ILE -4 N 0.00-11.16 -4.52 -0.61 5.41 -1.26 -5.06 119.36 102.16 2kmc n ILE -4 Ca 0.00 2.33 -0.29 0.00 1.00 0.00 0.00 62.75 65.78 2kmc n ILE -4 Cb 0.00 -5.95 -0.13 0.00 -0.71 0.00 0.00 39.64 32.84 2kmc n ILE -4 CO 0.00 0.00 0.00 1.51 0.00 0.00 0.00 176.55 178.06 2kmc s ASP -3 N -0.53 3.33 -0.15 4.38 1.47 -1.26 -5.03 116.67 118.87 2kmc s ASP -3 Ca -0.22 -0.69 0.04 0.00 1.18 0.00 0.00 52.55 52.86 2kmc s ASP -3 Cb 0.01 -0.27 0.33 0.00 -0.34 0.00 0.00 42.92 42.66 2kmc s ASP -3 CO 0.58 0.20 1.24 -0.81 0.68 0.00 0.00 175.17 177.06 2kmc n PRO -2 N 1.13 2.10 -0.02 2.11 -0.04 -1.26 -3.95 135.00 135.08 2kmc n PRO -2 Ca -0.18 -1.36 -0.00 0.00 -0.04 0.00 0.00 63.50 61.92 2kmc n PRO -2 Cb 0.53 -1.67 -0.04 0.00 -0.04 0.00 0.00 33.50 32.27 2kmc n PRO -2 CO 0.00 0.00 0.00 1.19 -0.04 0.00 0.00 175.50 176.65 2kmc n PHE -1 N 0.01 0.00 -2.35 0.54 3.72 -1.26 -4.44 117.46 113.67 2kmc n PHE -1 Ca 0.20 0.00 -0.37 0.00 -0.05 0.00 0.00 57.45 57.23 2kmc n PHE -1 Cb 0.86 -0.20 -0.04 0.00 -0.94 0.00 0.00 39.48 39.16 2kmc n PHE -1 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 176.76 177.70 2kmc s THR 0 N -2.24 3.69 -1.40 4.37 2.01 -1.25 -4.29 115.64 116.53 2kmc s THR 0 Ca -0.02 -0.34 -0.03 0.00 0.31 0.00 0.00 61.69 61.60 2kmc s THR 0 Cb 0.02 -4.61 0.02 0.00 0.01 0.00 0.00 72.50 67.94 2kmc s THR 0 CO 0.22 -1.53 0.29 0.23 -0.69 0.00 0.00 174.62 173.14 2kmc n MET 1 N 9.00 -3.17 0.00 4.92 2.81 -1.26 -4.67 117.12 124.74 2kmc n MET 1 Ca 0.29 0.74 0.00 0.00 -1.81 0.00 0.00 57.70 56.92 2kmc n MET 1 Cb 0.50 -5.46 0.00 0.00 -0.71 0.00 0.00 33.22 27.55 2kmc n MET 1 CO 0.00 0.00 0.00 1.28 1.51 0.00 0.00 175.97 178.76 2kmc n LEU 2 N -3.42 0.00 0.00 4.03 4.77 -1.26 -4.84 117.00 116.29 2kmc n LEU 2 Ca -0.13 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.85 2kmc n LEU 2 Cb 0.61 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.70 2kmc n LEU 2 CO 0.36 -0.30 0.00 -1.20 -1.33 0.00 0.00 177.39 174.92 2kmc n SER 3 N -3.02 0.00 -0.69 -1.43 7.64 -1.26 -3.98 113.62 110.89 2kmc n SER 3 Ca 0.00 0.00 0.06 0.00 1.01 0.00 0.00 58.87 59.94 2kmc n SER 3 Cb 0.00 0.00 0.12 0.00 -1.01 0.00 0.00 64.21 63.32 2kmc n SER 3 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 2kmc n SER 4 N 1.57 1.45 0.00 6.43 7.64 -1.26 -4.92 113.62 124.53 2kmc n SER 4 Ca 0.00 -3.01 0.00 0.00 1.01 0.00 0.00 58.87 56.87 2kmc n SER 4 Cb 0.00 -0.41 0.00 0.00 -1.01 0.00 0.00 64.21 62.79 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 -0.65 0.10 3.78 0.23 0.00 -1.26 -4.16 105.19 103.23 2kmc n GLY 5 Ca 0.13 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.76 2kmc n GLY 5 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kmc s ASP 6 N -0.30 6.94 0.00 1.61 2.15 -1.26 -4.83 116.67 120.98 2kmc s ASP 6 Ca 0.00 1.12 0.00 0.00 0.43 0.00 0.00 52.55 54.10 2kmc s ASP 6 Cb 0.00 -2.34 0.00 0.00 -0.30 0.00 0.00 42.92 40.28 2kmc s ASP 6 CO 0.00 0.16 0.00 0.18 -0.17 0.00 0.00 175.17 175.34 2kmc n LEU 7 N 2.48 0.00 0.00 -1.34 4.32 -1.26 -4.83 117.00 116.37 2kmc n LEU 7 Ca -0.09 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 55.90 2kmc n LEU 7 Cb 0.51 -0.23 0.00 0.00 -1.62 0.00 0.00 43.42 42.08 2kmc n LEU 7 CO 0.42 -0.27 0.00 1.07 -1.22 0.00 0.00 177.39 177.39 2kmc n THR 8 N -2.00 0.00 0.24 -5.08 5.66 -1.26 -5.01 114.28 106.83 2kmc n THR 8 Ca 0.00 0.00 0.10 0.00 -3.05 0.00 0.00 64.05 61.10 2kmc n THR 8 Cb 0.00 0.00 0.58 0.00 -1.55 0.00 0.00 70.33 69.36 2kmc n THR 8 CO 0.00 0.00 0.00 0.28 -3.05 0.00 0.00 175.07 172.30 2kmc h SER 9 N 0.00 0.00 -1.96 1.09 0.02 -1.96 -3.39 113.55 107.35 2kmc h SER 9 Ca 0.00 0.00 -0.59 0.00 -0.84 0.00 0.00 61.79 60.36 2kmc h SER 9 Cb 0.00 0.00 -0.11 0.00 0.14 0.00 0.00 62.40 62.43 2kmc h SER 9 CO 0.00 0.20 1.12 0.00 -1.14 0.00 0.00 176.83 177.01 2kmc s ALA 10 N -4.03 2.85 -0.19 3.77 0.00 -1.26 -4.95 121.76 117.95 2kmc s ALA 10 Ca -0.02 -1.90 0.01 0.00 0.00 0.00 0.00 51.96 50.05 2kmc s ALA 10 Cb 0.13 -4.28 0.03 0.00 0.00 0.00 0.00 23.12 19.00 2kmc s ALA 10 CO 0.63 -3.30 -0.14 -1.12 0.00 0.00 0.00 175.76 171.83 2kmc s SER 11 N 4.16 3.26 0.06 0.00 0.01 -1.26 -4.11 113.70 115.83 2kmc s SER 11 Ca 0.37 -0.78 0.09 0.00 1.31 0.00 0.00 55.95 56.93 2kmc s SER 11 Cb -0.06 -1.31 -0.03 0.00 0.21 0.00 0.00 66.02 64.82 2kmc s SER 11 CO 0.03 -0.09 -0.23 -1.66 0.41 0.00 0.00 173.24 171.70 2kmc s TRP 12 N 1.36 2.42 -0.07 2.43 1.48 0.75 -4.84 118.94 122.47 2kmc s TRP 12 Ca 0.01 -0.34 -0.25 0.00 -1.06 0.00 0.00 56.10 54.46 2kmc s TRP 12 Cb -0.15 -1.39 -0.03 0.00 -1.16 0.00 0.00 33.47 30.74 2kmc s TRP 12 CO -0.10 0.23 0.80 -1.83 -4.06 0.00 0.00 176.95 171.99 2kmc s GLU 13 N -1.53 4.44 -0.17 3.25 -1.05 -1.26 -0.58 118.70 121.80 2kmc s GLU 13 Ca 0.14 1.05 -0.02 0.00 -0.15 0.00 0.00 54.97 55.98 2kmc s GLU 13 Cb -0.10 -3.48 -0.01 0.00 -0.44 0.00 0.00 34.13 30.10 2kmc s GLU 13 CO 0.05 -0.06 -0.09 -1.17 0.95 0.00 0.00 175.26 174.94 2kmc s LEU 14 N 1.17 2.82 -0.25 1.83 2.96 0.12 -4.80 118.68 122.53 2kmc s LEU 14 Ca 0.41 -0.34 -0.22 0.00 -0.22 0.00 0.00 54.13 53.76 2kmc s LEU 14 Cb -0.18 -1.67 -0.01 0.00 0.50 0.00 0.00 46.19 44.82 2kmc s LEU 14 CO 0.19 0.09 0.72 0.54 -1.32 0.00 0.00 176.35 176.57 2kmc s VAL 15 N 0.82 4.91 -0.27 1.68 0.11 -1.26 -1.52 120.40 124.87 2kmc s VAL 15 Ca -0.03 1.30 -0.04 0.00 -2.93 0.00 0.00 61.98 60.27 2kmc s VAL 15 Cb -0.15 -4.02 0.02 0.00 -1.53 0.00 0.00 36.38 30.70 2kmc s VAL 15 CO 0.01 -0.03 0.02 -0.69 -3.33 0.00 0.00 175.10 171.07 2kmc s VAL 16 N 2.67 3.47 -0.42 2.04 1.01 0.17 -3.73 120.40 125.62 2kmc s VAL 16 Ca 0.30 -0.83 -0.24 0.00 0.00 0.00 0.00 61.98 61.20 2kmc s VAL 16 Cb -0.15 -2.78 0.02 0.00 0.00 0.00 0.00 36.38 33.47 2kmc s VAL 16 CO 0.08 0.14 0.84 -0.60 0.00 0.00 0.00 175.10 175.56 2kmc s ARG 17 N 1.42 3.58 -0.41 2.72 3.52 0.13 -1.05 118.95 128.86 2kmc s ARG 17 Ca 0.02 0.15 -0.26 0.00 -0.13 0.00 0.00 55.73 55.51 2kmc s ARG 17 Cb -0.17 -3.88 0.02 0.00 -1.56 0.00 0.00 34.95 29.36 2kmc s ARG 17 CO -0.01 -1.05 0.97 0.08 -0.81 0.00 0.00 175.30 174.48 2kmc s VAL 18 N 3.38 4.49 -0.51 7.11 1.01 0.32 0.33 120.40 136.53 2kmc s VAL 18 Ca 0.33 1.12 -0.17 0.00 0.00 0.00 0.00 61.98 63.26 2kmc s VAL 18 Cb -0.12 -4.41 0.08 0.00 0.00 0.00 0.00 36.38 31.93 2kmc s VAL 18 CO 0.22 -0.68 0.54 -0.62 0.00 0.00 0.00 175.10 174.56 2kmc s ASP 19 N 2.05 6.19 0.10 3.32 2.15 0.13 -1.04 116.67 129.57 2kmc s ASP 19 Ca 0.40 -1.24 -0.31 0.00 0.43 0.00 0.00 52.55 51.83 2kmc s ASP 19 Cb -0.11 -2.24 -0.07 0.00 -0.30 0.00 0.00 42.92 40.20 2kmc s ASP 19 CO 0.22 -0.84 1.29 -1.00 -0.17 0.00 0.00 175.17 174.67 2kmc s HIS 20 N 2.17 3.35 -1.84 -5.34 3.76 -1.22 -4.27 115.29 111.90 2kmc s HIS 20 Ca 0.09 1.16 0.11 0.00 -0.15 0.00 0.00 55.06 56.27 2kmc s HIS 20 Cb -0.23 -3.54 0.64 0.00 1.11 0.00 0.00 32.58 30.56 2kmc s HIS 20 CO 0.08 -1.78 1.15 0.00 -0.85 0.00 0.00 174.74 173.34 2kmc n ALA 21 N 3.77 1.85 0.77 -1.40 0.00 -1.26 -0.60 120.51 123.64 2kmc n ALA 21 Ca 0.10 -0.07 0.11 0.00 0.00 0.00 0.00 53.44 53.58 2kmc n ALA 21 Cb 0.44 -1.18 0.01 0.00 0.00 0.00 0.00 19.45 18.72 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 -1.08 0.68 -1.06 0.00 4.13 -1.26 -4.96 115.26 111.71 2kmc n ASN 22 Ca 0.08 -0.47 -0.09 0.00 1.68 0.00 0.00 54.58 55.77 2kmc n ASN 22 Cb 0.05 0.83 -0.00 0.00 -1.54 0.00 0.00 39.78 39.12 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 1.43 -0.00 0.12 7.41 0.00 0.23 -4.94 105.19 109.44 2kmc n GLY 23 Ca 0.03 -0.50 -0.19 0.00 0.00 0.00 0.00 46.02 45.36 2kmc n GLY 23 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 2kmc h GLU 24 N -0.03 0.33 0.00 1.61 4.11 -1.93 -3.49 114.58 115.18 2kmc h GLU 24 Ca -0.22 -0.56 0.00 0.00 0.07 0.00 0.00 59.36 58.65 2kmc h GLU 24 Cb 1.16 0.21 0.00 0.00 0.50 0.00 0.00 28.75 30.62 2kmc h GLU 24 CO 0.26 1.22 0.00 0.94 0.07 0.00 0.00 179.01 181.50 2kmc n GLN 25 N -3.53 0.00 -4.46 1.06 -0.06 -1.26 -5.12 117.38 104.01 2kmc n GLN 25 Ca -0.16 0.00 -0.34 0.00 -2.00 0.00 0.00 57.00 54.50 2kmc n GLN 25 Cb 1.06 0.00 -0.10 0.00 -4.06 0.00 0.00 30.24 27.14 2kmc n GLN 25 CO 0.00 0.00 0.00 -0.65 -0.20 0.00 0.00 177.06 176.21 2kmc s GLN 26 N -2.00 2.86 -0.16 3.69 -0.21 -1.26 -3.41 119.66 119.16 2kmc s GLN 26 Ca 0.00 -0.49 0.00 0.00 0.02 0.00 0.00 55.36 54.89 2kmc s GLN 26 Cb 0.00 -2.69 0.00 0.00 1.00 0.00 0.00 33.01 31.32 2kmc s GLN 26 CO 0.00 0.68 -0.16 0.99 -2.12 0.00 0.00 175.29 174.68 2kmc s THR 27 N -0.89 2.56 -0.52 -0.19 2.01 -0.21 -4.92 115.64 113.49 2kmc s THR 27 Ca 0.14 -0.80 -0.16 0.00 0.31 0.00 0.00 61.69 61.18 2kmc s THR 27 Cb -0.11 -2.08 0.10 0.00 0.01 0.00 0.00 72.50 70.42 2kmc s THR 27 CO 0.03 0.51 0.49 -1.61 -0.69 0.00 0.00 174.62 173.35 2kmc s GLU 28 N 0.97 3.00 -0.14 4.92 8.01 -1.26 0.12 118.70 134.32 2kmc s GLU 28 Ca -0.02 -1.48 -0.06 0.00 0.01 0.00 0.00 54.97 53.42 2kmc s GLU 28 Cb -0.15 -4.22 -0.04 0.00 -4.31 0.00 0.00 34.13 25.42 2kmc s GLU 28 CO -0.03 -1.22 0.07 0.42 0.01 0.00 0.00 175.26 174.50 2kmc s ILE 29 N 1.78 4.86 -0.24 -1.63 -1.09 -0.22 -4.94 121.20 119.73 2kmc s ILE 29 Ca 0.05 -0.02 -0.03 0.00 -2.23 0.00 0.00 60.65 58.42 2kmc s ILE 29 Cb -0.27 -3.13 0.01 0.00 -1.58 0.00 0.00 42.46 37.50 2kmc s ILE 29 CO 0.05 0.54 -0.05 -0.89 -1.23 0.00 0.00 174.94 173.36 2kmc s THR 30 N -0.33 3.06 -0.07 2.92 2.01 -1.26 0.46 115.64 122.44 2kmc s THR 30 Ca 0.09 -0.82 0.05 0.00 0.31 0.00 0.00 61.69 61.31 2kmc s THR 30 Cb -0.12 -2.48 -0.01 0.00 0.01 0.00 0.00 72.50 69.89 2kmc s THR 30 CO 0.02 0.29 -0.22 -0.76 -0.69 0.00 0.00 174.62 173.26 2kmc s LEU 31 N 1.39 2.27 -0.42 4.42 1.43 -0.57 -4.92 118.68 122.27 2kmc s LEU 31 Ca 0.03 -0.44 -0.19 0.00 -1.03 0.00 0.00 54.13 52.49 2kmc s LEU 31 Cb -0.16 -1.44 0.02 0.00 0.03 0.00 0.00 46.19 44.64 2kmc s LEU 31 CO -0.04 0.24 0.56 -0.60 0.23 0.00 0.00 176.35 176.74 2kmc s ARG 32 N -0.15 3.27 0.17 1.70 3.52 -1.26 0.15 118.95 126.35 2kmc s ARG 32 Ca -0.03 -0.46 0.07 0.00 -0.13 0.00 0.00 55.73 55.18 2kmc s ARG 32 Cb -0.14 -3.94 -0.04 0.00 -1.56 0.00 0.00 34.95 29.28 2kmc s ARG 32 CO 0.04 -0.91 -0.01 0.14 -0.81 0.00 0.00 175.30 173.75 2kmc s VAL 33 N 2.55 3.72 -1.21 7.11 -7.23 0.26 -4.85 120.40 120.74 2kmc s VAL 33 Ca 0.19 -1.40 0.19 0.00 -1.81 0.00 0.00 61.98 59.14 2kmc s VAL 33 Cb -0.15 -2.86 0.71 0.00 0.56 0.00 0.00 36.38 34.64 2kmc s VAL 33 CO 0.16 -0.09 1.62 -1.20 -0.31 0.00 0.00 175.10 175.28 2kmc n SER 34 N -0.06 4.67 0.00 4.85 7.64 -1.26 -0.18 113.62 129.28 2kmc n SER 34 Ca -0.10 -2.40 0.00 0.00 1.01 0.00 0.00 58.87 57.38 2kmc n SER 34 Cb 0.55 -0.57 0.00 0.00 -1.01 0.00 0.00 64.21 63.18 2kmc n SER 34 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2kmc n GLY 35 N 1.17 1.02 0.00 0.23 0.00 -1.26 -4.59 105.19 101.76 2kmc n GLY 35 Ca 0.26 0.00 0.08 0.00 0.00 0.00 0.00 46.02 46.36 2kmc n GLY 35 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 2kmc n ASP 36 N 2.04 0.00 -4.70 1.61 5.68 -1.26 -1.65 116.55 118.28 2kmc n ASP 36 Ca 0.00 -1.11 -0.42 0.00 -0.50 0.00 0.00 54.79 52.76 2kmc n ASP 36 Cb 0.00 0.00 -0.03 0.00 -1.14 0.00 0.00 41.12 39.95 2kmc n ASP 36 CO 0.00 0.00 0.00 -0.22 -1.33 0.00 0.00 177.20 175.65 2kmc s LEU 37 N -1.62 4.32 0.46 -2.12 2.96 -1.26 -4.82 118.68 116.60 2kmc s LEU 37 Ca 0.24 1.71 -0.20 0.00 -0.22 0.00 0.00 54.13 55.66 2kmc s LEU 37 Cb 0.11 -3.57 -0.10 0.00 0.50 0.00 0.00 46.19 43.14 2kmc s LEU 37 CO 0.18 -0.40 0.98 -1.38 -1.32 0.00 0.00 176.35 174.42 2kmc s HIS 38 N 1.48 3.23 0.26 5.38 -3.43 -1.26 -0.63 115.29 120.32 2kmc s HIS 38 Ca 0.53 1.58 -0.01 0.00 -0.80 0.00 0.00 55.06 56.36 2kmc s HIS 38 Cb -0.22 -2.91 0.51 0.00 -1.43 0.00 0.00 32.58 28.53 2kmc s HIS 38 CO 0.25 -0.35 1.78 0.82 -2.00 0.00 0.00 174.74 175.23 2kmc h ILE 39 N 1.68 0.79 -0.44 -5.38 1.08 -1.08 -0.87 117.51 113.28 2kmc h ILE 39 Ca -0.49 -0.24 0.07 0.00 -0.39 0.00 0.00 64.86 63.81 2kmc h ILE 39 Cb 1.19 0.03 -0.02 0.00 -3.07 0.00 0.00 36.82 34.95 2kmc h ILE 39 CO 0.60 0.13 0.30 1.23 -0.69 0.00 0.00 178.15 179.72 2kmc h GLY 40 N 0.69 0.39 1.16 5.37 0.00 -1.79 -0.97 103.07 107.93 2kmc h GLY 40 Ca 0.45 -0.12 -0.18 0.00 0.00 0.00 0.00 47.33 47.48 2kmc h GLY 40 CO -0.33 0.09 -0.50 -1.33 0.00 0.00 0.00 176.54 174.47 2kmc h GLY 41 N 0.31 0.97 0.98 4.60 0.00 -1.44 -2.72 103.07 105.77 2kmc h GLY 41 Ca 0.20 -1.09 -0.03 0.00 0.00 0.00 0.00 47.33 46.40 2kmc h GLY 41 CO -0.04 0.98 0.21 -2.08 0.00 0.00 0.00 176.54 175.61 2kmc h VAL 42 N 0.69 1.22 -0.83 4.60 2.07 -1.18 -2.22 116.25 120.61 2kmc h VAL 42 Ca 0.03 -0.69 0.10 0.00 0.82 0.00 0.00 66.70 66.95 2kmc h VAL 42 Cb 1.11 0.67 -0.07 0.00 -1.52 0.00 0.00 31.29 31.48 2kmc h VAL 42 CO 0.11 0.26 0.47 0.24 0.02 0.00 0.00 177.57 178.68 2kmc h MET 43 N 0.73 0.77 -0.44 1.57 2.86 -1.13 -1.45 114.93 117.82 2kmc h MET 43 Ca 0.18 -0.05 -0.09 0.00 -2.06 0.00 0.00 59.70 57.68 2kmc h MET 43 Cb 0.21 -0.17 -0.01 0.00 0.06 0.00 0.00 31.60 31.68 2kmc h MET 43 CO -0.01 0.51 -0.07 1.25 1.06 0.00 0.00 176.91 179.65 2kmc h LEU 44 N 0.79 0.83 -1.11 1.22 5.85 -1.22 -3.16 115.31 118.50 2kmc h LEU 44 Ca 0.40 -0.34 -0.05 0.00 0.84 0.00 0.00 57.88 58.73 2kmc h LEU 44 Cb 0.38 -0.22 -0.02 0.00 0.37 0.00 0.00 40.66 41.16 2kmc h LEU 44 CO -0.25 0.98 0.07 0.11 -0.34 0.00 0.00 178.44 179.00 2kmc h LYS 45 N 0.67 0.69 -0.08 1.25 1.57 -0.68 -2.22 116.57 117.77 2kmc h LYS 45 Ca 0.12 -0.15 0.02 0.00 -1.87 0.00 0.00 60.65 58.77 2kmc h LYS 45 Cb 0.59 -0.10 -0.02 0.00 0.08 0.00 0.00 32.23 32.78 2kmc h LYS 45 CO 0.04 0.66 -0.03 -0.07 -0.57 0.00 0.00 179.45 179.47 2kmc h LEU 46 N 0.66 -0.12 -1.10 2.94 -0.00 -1.28 -0.09 115.31 116.33 2kmc h LEU 46 Ca 0.14 0.03 0.06 0.00 -0.00 0.00 0.00 57.88 58.12 2kmc h LEU 46 Cb 0.32 0.07 -0.06 0.00 -0.00 0.00 0.00 40.66 40.98 2kmc h LEU 46 CO 0.00 -0.05 0.61 0.58 -0.00 0.00 0.00 178.44 179.59 2kmc h VAL 47 N -0.03 1.08 -0.18 1.22 2.07 -1.42 -1.42 116.25 117.57 2kmc h VAL 47 Ca 0.04 -0.37 -0.13 0.00 0.82 0.00 0.00 66.70 67.06 2kmc h VAL 47 Cb 0.09 -0.10 -0.01 0.00 -1.52 0.00 0.00 31.29 29.75 2kmc h VAL 47 CO -0.09 0.20 -0.44 -0.33 0.02 0.00 0.00 177.57 176.92 2kmc h GLU 48 N 1.09 0.45 0.19 1.57 5.08 -0.95 -1.98 114.58 120.02 2kmc h GLU 48 Ca 0.41 -0.24 -0.01 0.00 -1.00 0.00 0.00 59.36 58.51 2kmc h GLU 48 Cb 0.19 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.45 2kmc h GLU 48 CO -0.15 0.81 -0.09 1.96 -1.00 0.00 0.00 179.01 180.54 2kmc h GLN 49 N 0.37 -0.24 -0.10 2.33 1.08 0.05 -3.26 115.11 115.34 2kmc h GLN 49 Ca 0.03 0.02 -0.02 0.00 -1.45 0.00 0.00 58.65 57.22 2kmc h GLN 49 Cb 0.93 0.05 -0.00 0.00 -0.05 0.00 0.00 27.48 28.41 2kmc h GLN 49 CO 0.08 0.05 -0.02 0.52 -0.95 0.00 0.00 178.83 178.51 2kmc h MET 50 N -0.53 0.19 -5.69 1.46 2.86 -1.49 -3.48 114.93 108.25 2kmc h MET 50 Ca -0.03 -0.07 -0.12 0.00 -2.06 0.00 0.00 59.70 57.42 2kmc h MET 50 Cb 0.40 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.06 2kmc h MET 50 CO 0.04 0.50 -0.48 -1.71 1.06 0.00 0.00 176.91 176.32 2kmc n ASN 51 N -4.77 -7.15 -4.11 1.22 2.85 -0.74 -5.03 115.26 97.53 2kmc n ASN 51 Ca -0.06 -0.01 -0.25 0.00 -0.11 0.00 0.00 54.58 54.15 2kmc n ASN 51 Cb 0.24 -4.37 -0.16 0.00 1.24 0.00 0.00 39.78 36.73 2kmc n ASN 51 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 2kmc s ILE 52 N -2.68 1.28 -1.42 -1.44 1.01 -1.26 -5.05 121.20 111.64 2kmc s ILE 52 Ca 0.13 -0.64 -0.15 0.00 0.00 0.00 0.00 60.65 60.00 2kmc s ILE 52 Cb -0.03 -1.11 0.05 0.00 0.01 0.00 0.00 42.46 41.38 2kmc s ILE 52 CO 0.79 0.37 2.12 0.00 0.00 0.00 0.00 174.94 178.22 2kmc n ALA 53 N 3.15 5.11 -2.39 9.38 0.00 -1.26 -4.85 120.51 129.64 2kmc n ALA 53 Ca -0.18 -3.88 -0.08 0.00 0.00 0.00 0.00 53.44 49.30 2kmc n ALA 53 Cb 0.53 -3.55 -0.10 0.00 0.00 0.00 0.00 19.45 16.33 2kmc n ALA 53 CO 0.00 0.00 0.00 1.14 0.00 0.00 0.00 177.50 178.64 2kmc s GLN 54 N 3.39 0.54 -0.51 0.00 -2.07 -1.26 -5.12 119.66 114.63 2kmc s GLN 54 Ca 0.48 -1.01 -0.26 0.00 -1.82 0.00 0.00 55.36 52.75 2kmc s GLN 54 Cb 0.12 0.19 0.03 0.00 -1.09 0.00 0.00 33.01 32.26 2kmc s GLN 54 CO -0.05 -0.10 1.02 0.34 -1.32 0.00 0.00 175.29 175.18 2kmc s ASP 55 N -2.47 6.47 -1.38 12.60 2.15 -1.26 -4.93 116.67 127.85 2kmc s ASP 55 Ca -0.00 0.06 -0.14 0.00 0.43 0.00 0.00 52.55 52.89 2kmc s ASP 55 Cb 0.02 -2.49 0.07 0.00 -0.30 0.00 0.00 42.92 40.23 2kmc s ASP 55 CO -0.07 -1.22 2.02 0.79 -0.17 0.00 0.00 175.17 176.51 2kmc n TRP 56 N 7.64 3.82 -0.28 -5.34 7.02 -1.26 -4.80 117.44 124.23 2kmc n TRP 56 Ca 0.07 -2.94 0.10 0.00 -1.02 0.00 0.00 57.50 53.71 2kmc n TRP 56 Cb 0.48 -2.48 0.25 0.00 -2.42 0.00 0.00 31.31 27.15 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 6.41 0.13 -1.15 -0.99 0.02 -1.97 -3.38 113.55 112.62 2kmc h SER 57 Ca 0.50 0.16 0.03 0.00 -0.84 0.00 0.00 61.79 61.64 2kmc h SER 57 Cb 0.71 0.19 -0.23 0.00 0.14 0.00 0.00 62.40 63.21 2kmc h SER 57 CO 1.71 -0.05 -0.34 -0.62 -1.14 0.00 0.00 176.83 176.39 2kmc s ASP 58 N -5.19 -1.15 0.14 3.07 -1.08 -1.26 -4.82 116.67 106.38 2kmc s ASP 58 Ca -0.12 0.52 0.09 0.00 -0.52 0.00 0.00 52.55 52.53 2kmc s ASP 58 Cb 0.24 1.94 -0.04 0.00 -1.46 0.00 0.00 42.92 43.60 2kmc s ASP 58 CO 0.77 -0.28 -0.18 -0.72 0.52 0.00 0.00 175.17 175.28 2kmc s TYR 59 N 2.79 2.50 0.20 -5.34 1.13 -1.26 -1.28 117.35 116.09 2kmc s TYR 59 Ca 0.16 -0.28 -0.22 0.00 -1.41 0.00 0.00 57.07 55.33 2kmc s TYR 59 Cb -0.13 -1.30 0.07 0.00 -1.10 0.00 0.00 41.96 39.50 2kmc s TYR 59 CO -0.22 0.42 1.02 0.00 -2.51 0.00 0.00 175.55 174.25 2kmc s ALA 60 N -1.30 -1.53 -0.06 9.51 0.00 -1.21 -4.86 121.76 122.31 2kmc s ALA 60 Ca 0.19 -0.35 -0.11 0.00 0.00 0.00 0.00 51.96 51.69 2kmc s ALA 60 Cb -0.10 0.75 -0.05 0.00 0.00 0.00 0.00 23.12 23.73 2kmc s ALA 60 CO 0.11 -1.06 0.27 -0.51 0.00 0.00 0.00 175.76 174.56 2kmc s LEU 61 N -3.37 4.43 -0.27 0.00 2.01 -1.26 -2.42 118.68 117.81 2kmc s LEU 61 Ca 0.21 0.70 -0.03 0.00 0.01 0.00 0.00 54.13 55.02 2kmc s LEU 61 Cb -0.03 -2.31 0.02 0.00 0.01 0.00 0.00 46.19 43.88 2kmc s LEU 61 CO 0.06 0.37 -0.02 0.86 1.01 0.00 0.00 176.35 178.63 2kmc s TRP 62 N -1.04 3.11 -0.47 0.29 -0.11 0.29 0.03 118.94 121.04 2kmc s TRP 62 Ca 0.19 -1.42 -0.27 0.00 1.22 0.00 0.00 56.10 55.83 2kmc s TRP 62 Cb -0.14 -2.12 0.03 0.00 -1.50 0.00 0.00 33.47 29.74 2kmc s TRP 62 CO 0.08 -0.69 1.01 -0.46 -4.62 0.00 0.00 176.95 172.27 2kmc s TRP 63 N 1.37 2.88 0.11 5.86 -0.11 0.17 -0.61 118.94 128.61 2kmc s TRP 63 Ca 0.00 0.51 -0.15 0.00 1.22 0.00 0.00 56.10 57.69 2kmc s TRP 63 Cb -0.17 -4.16 -0.04 0.00 -1.50 0.00 0.00 33.47 27.60 2kmc s TRP 63 CO -0.02 -1.17 1.51 0.93 -4.62 0.00 0.00 176.95 173.58 2kmc h GLU 64 N 9.14 0.71 0.00 5.86 5.08 -1.86 0.25 114.58 133.76 2kmc h GLU 64 Ca -0.24 -0.28 0.00 0.00 -1.00 0.00 0.00 59.36 57.85 2kmc h GLU 64 Cb 1.07 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.28 2kmc h GLU 64 CO 1.07 0.87 0.00 1.04 -1.00 0.00 0.00 179.01 180.99 2kmc n GLN 65 N -4.37 0.71 0.00 2.33 6.02 -1.26 -2.79 117.38 118.01 2kmc n GLN 65 Ca -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 57.00 56.98 2kmc n GLN 65 Cb 0.36 -1.50 0.00 0.00 1.02 0.00 0.00 30.24 30.12 2kmc n GLN 65 CO 0.00 0.00 0.00 1.63 -1.01 0.00 0.00 177.06 177.68 2kmc n LYS 66 N -1.11 3.91 -3.27 -1.09 4.76 -1.16 -5.07 118.16 115.14 2kmc n LYS 66 Ca 0.18 0.00 -0.15 0.00 -2.87 0.00 0.00 58.31 55.48 2kmc n LYS 66 Cb 0.14 -0.40 0.01 0.00 -1.84 0.00 0.00 35.03 32.95 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 -0.67 -1.74 -3.56 1.97 1.74 0.87 -5.04 116.66 110.24 2kmc n ARG 67 Ca 0.00 1.46 -0.17 0.00 -0.77 0.00 0.00 57.85 58.36 2kmc n ARG 67 Cb 0.00 -4.24 -0.06 0.00 -1.02 0.00 0.00 32.46 27.14 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 -1.09 3.37 -0.51 0.00 0.52 -1.26 -0.65 118.94 119.32 2kmc s TRP 69 Ca -0.10 0.51 -0.28 0.00 0.02 0.00 0.00 56.10 56.25 2kmc s TRP 69 Cb -0.01 -2.43 -0.01 0.00 -1.15 0.00 0.00 33.47 29.87 2kmc s TRP 69 CO 0.09 0.05 1.66 -0.51 0.02 0.00 0.00 176.95 178.26 2kmc s LEU 70 N 1.12 3.40 0.00 2.99 2.01 0.10 -4.72 118.68 123.58 2kmc s LEU 70 Ca 0.16 0.59 0.00 0.00 0.01 0.00 0.00 54.13 54.88 2kmc s LEU 70 Cb -0.14 -3.01 0.00 0.00 0.01 0.00 0.00 46.19 43.05 2kmc s LEU 70 CO 0.06 -1.93 0.55 0.18 1.01 0.00 0.00 176.35 176.23 2kmc n LEU 71 N 10.81 1.09 -3.74 1.79 4.77 -1.26 -4.21 117.00 126.24 2kmc n LEU 71 Ca 0.18 -1.09 -0.42 0.00 -0.03 0.00 0.00 56.01 54.66 2kmc n LEU 71 Cb 0.49 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.59 2kmc n LEU 71 CO 0.70 0.27 1.89 0.29 -1.33 0.00 0.00 177.39 179.22 2kmc n LYS 72 N -0.08 4.30 0.24 3.23 4.01 -1.26 -4.72 118.16 123.89 2kmc n LYS 72 Ca 0.00 -3.82 0.11 0.00 -0.51 0.00 0.00 58.31 54.09 2kmc n LYS 72 Cb 0.06 -2.71 0.62 0.00 -0.51 0.00 0.00 35.03 32.49 2kmc n LYS 72 CO 0.00 0.00 0.00 1.79 -1.11 0.00 0.00 177.40 178.08 2kmc h THR 73 N 3.15 0.63 0.00 -0.18 1.35 -1.94 -0.49 112.91 115.43 2kmc h THR 73 Ca 0.47 -0.76 0.00 0.00 -0.55 0.00 0.00 66.41 65.58 2kmc h THR 73 Cb 0.49 1.49 0.00 0.00 -1.73 0.00 0.00 68.15 68.39 2kmc h THR 73 CO 1.48 0.17 0.00 1.57 -0.25 0.00 0.00 175.52 178.49 2kmc n HIS 74 N -3.62 0.00 -4.04 4.73 -0.00 -1.26 -2.78 115.22 108.25 2kmc n HIS 74 Ca -0.01 0.00 -0.29 0.00 -0.00 0.00 0.00 57.72 57.42 2kmc n HIS 74 Cb 0.30 -0.22 -0.06 0.00 -0.00 0.00 0.00 29.99 30.01 2kmc n HIS 74 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 2kmc s TRP 75 N -2.45 3.23 0.70 1.57 0.52 -0.19 -4.96 118.94 117.36 2kmc s TRP 75 Ca 0.31 0.06 -0.07 0.00 0.02 0.00 0.00 56.10 56.43 2kmc s TRP 75 Cb 0.20 -1.60 0.06 0.00 -1.15 0.00 0.00 33.47 30.97 2kmc s TRP 75 CO 0.42 0.53 1.02 0.95 0.02 0.00 0.00 176.95 179.89 2kmc s THR 76 N -1.55 2.40 0.16 2.01 -4.23 -1.26 -1.03 115.64 112.13 2kmc s THR 76 Ca 0.31 -0.20 -0.16 0.00 -1.18 0.00 0.00 61.69 60.46 2kmc s THR 76 Cb -0.11 -3.05 0.03 0.00 1.34 0.00 0.00 72.50 70.70 2kmc s THR 76 CO 0.23 -0.06 1.76 -0.07 -0.54 0.00 0.00 174.62 175.95 2kmc h LEU 77 N -0.61 0.21 -0.99 4.79 4.07 -0.57 -0.01 115.31 122.21 2kmc h LEU 77 Ca -0.45 0.03 -0.10 0.00 0.08 0.00 0.00 57.88 57.45 2kmc h LEU 77 Cb 1.31 -0.00 -0.01 0.00 1.08 0.00 0.00 40.66 43.03 2kmc h LEU 77 CO 0.61 0.16 -0.33 -0.78 -1.08 0.00 0.00 178.44 177.02 2kmc h ASP 78 N 0.34 0.33 -0.26 -0.43 3.58 -1.54 0.14 116.42 118.58 2kmc h ASP 78 Ca 0.17 -0.12 -0.18 0.00 0.42 0.00 0.00 57.03 57.32 2kmc h ASP 78 Cb 0.11 -0.09 0.00 0.00 1.72 0.00 0.00 39.33 41.07 2kmc h ASP 78 CO -0.14 0.64 -0.52 0.50 -2.88 0.00 0.00 179.24 176.84 2kmc h LYS 79 N 0.28 0.82 -0.27 0.28 1.63 -1.75 -3.15 116.57 114.42 2kmc h LYS 79 Ca 0.04 -0.53 -0.15 0.00 -0.85 0.00 0.00 60.65 59.16 2kmc h LYS 79 Cb 0.72 0.07 -0.01 0.00 -0.60 0.00 0.00 32.23 32.41 2kmc h LYS 79 CO 0.05 1.16 -0.43 0.00 -3.45 0.00 0.00 179.45 176.78 2kmc n GLY 81 N 0.08 1.09 3.58 0.00 0.00 0.44 -5.08 105.19 105.30 2kmc n GLY 81 Ca -0.02 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.60 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 5.10 0.08 1.61 0.11 -0.83 -5.00 120.40 119.47 2kmc s VAL 82 Ca 0.00 0.47 0.01 0.00 -2.93 0.00 0.00 61.98 59.53 2kmc s VAL 82 Cb 0.00 -3.83 -0.00 0.00 -1.53 0.00 0.00 36.38 31.02 2kmc s VAL 82 CO 0.00 -0.01 0.03 0.00 -3.33 0.00 0.00 175.10 171.79 2kmc n GLN 83 N 5.51 0.83 0.09 1.54 6.02 -1.26 -4.50 117.38 125.61 2kmc n GLN 83 Ca -0.07 -0.65 0.09 0.00 -0.01 0.00 0.00 57.00 56.37 2kmc n GLN 83 Cb 0.50 0.36 0.42 0.00 1.02 0.00 0.00 30.24 32.54 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 -2.63 1.44 0.57 -1.58 0.00 -1.26 -1.19 120.51 115.86 2kmc n ALA 84 Ca -0.03 0.07 0.12 0.00 0.00 0.00 0.00 53.44 53.60 2kmc n ALA 84 Cb 0.12 -1.29 0.45 0.00 0.00 0.00 0.00 19.45 18.73 2kmc n ALA 84 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 2kmc n ASP 85 N -2.00 0.58 -4.60 0.00 8.00 -1.26 -4.78 116.55 112.48 2kmc n ASP 85 Ca 0.01 0.59 -0.30 0.00 0.71 0.00 0.00 54.79 55.81 2kmc n ASP 85 Cb 0.15 -0.73 -0.09 0.00 -0.02 0.00 0.00 41.12 40.42 2kmc n ASP 85 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2kmc s ALA 86 N -3.16 3.04 0.05 2.24 0.00 -0.33 -5.11 121.76 118.48 2kmc s ALA 86 Ca 0.08 -1.21 -0.19 0.00 0.00 0.00 0.00 51.96 50.64 2kmc s ALA 86 Cb 0.12 -0.97 -0.06 0.00 0.00 0.00 0.00 23.12 22.21 2kmc s ALA 86 CO 0.47 0.66 0.54 1.21 0.00 0.00 0.00 175.76 178.64 2kmc s ASN 87 N -2.23 7.00 -0.10 0.00 2.47 -1.26 -4.84 114.94 115.98 2kmc s ASN 87 Ca 0.22 1.19 0.02 0.00 0.42 0.00 0.00 52.86 54.71 2kmc s ASN 87 Cb -0.11 -2.34 0.01 0.00 -1.45 0.00 0.00 41.25 37.36 2kmc s ASN 87 CO 0.15 0.26 -0.15 -0.22 -3.72 0.00 0.00 177.10 173.41 2kmc s LEU 88 N -0.97 1.73 -0.17 3.21 2.96 -1.24 -3.37 118.68 120.83 2kmc s LEU 88 Ca 0.28 -0.42 -0.07 0.00 -0.22 0.00 0.00 54.13 53.70 2kmc s LEU 88 Cb -0.19 -1.07 -0.04 0.00 0.50 0.00 0.00 46.19 45.39 2kmc s LEU 88 CO 0.18 0.03 0.07 -0.22 -1.32 0.00 0.00 176.35 175.08 2kmc s LEU 89 N 0.89 3.87 -0.38 -0.68 2.96 0.22 -0.70 118.68 124.86 2kmc s LEU 89 Ca -0.09 0.12 -0.12 0.00 -0.22 0.00 0.00 54.13 53.83 2kmc s LEU 89 Cb -0.15 -1.97 0.03 0.00 0.50 0.00 0.00 46.19 44.60 2kmc s LEU 89 CO 0.00 0.21 0.23 0.12 -1.32 0.00 0.00 176.35 175.58 2kmc s PHE 90 N 0.18 3.25 -0.03 5.38 5.36 0.15 0.10 117.98 132.37 2kmc s PHE 90 Ca 0.05 -0.91 -0.02 0.00 -0.96 0.00 0.00 56.93 55.09 2kmc s PHE 90 Cb -0.12 -2.48 0.01 0.00 -0.34 0.00 0.00 43.02 40.09 2kmc s PHE 90 CO 0.00 -0.64 0.07 -0.08 -1.46 0.00 0.00 175.22 173.11 2kmc s THR 91 N 1.57 -0.01 0.20 0.12 -1.32 -1.01 0.22 115.64 115.42 2kmc s THR 91 Ca 0.02 0.02 -0.30 0.00 -1.21 0.00 0.00 61.69 60.23 2kmc s THR 91 Cb -0.19 -0.11 -0.09 0.00 -1.51 0.00 0.00 72.50 70.59 2kmc s THR 91 CO 0.07 0.01 1.41 -2.84 -2.21 0.00 0.00 174.62 171.06 2kmc s PRO 92 N 0.17 4.31 0.00 7.08 0.02 -1.26 -3.29 135.00 142.03 2kmc s PRO 92 Ca -0.01 2.20 0.25 0.00 0.02 0.00 0.00 61.00 63.46 2kmc s PRO 92 Cb -0.02 -3.16 1.51 0.00 0.02 0.00 0.00 34.50 32.85 2kmc s PRO 92 CO -0.00 -0.39 1.91 0.00 -0.33 0.00 0.00 177.00 178.19 2kmc n GLN 93 N 2.85 0.89 -1.91 5.54 10.64 -0.41 -4.87 117.38 130.12 2kmc n GLN 93 Ca 0.08 0.00 -0.15 0.00 -1.83 0.00 0.00 57.00 55.10 2kmc n GLN 93 Cb 0.41 -1.44 -0.03 0.00 -0.86 0.00 0.00 30.24 28.32 2kmc n GLN 93 CO 0.00 0.00 0.00 1.58 -1.83 0.00 0.00 177.06 176.81 2kmc n HIS 94 N -0.94 -0.40 -2.90 2.61 -0.00 -1.14 -4.78 115.22 107.67 2kmc n HIS 94 Ca 0.19 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.37 2kmc n HIS 94 Cb 0.09 -2.95 -0.00 0.00 -0.12 0.00 0.00 29.99 27.00 2kmc n HIS 94 CO 0.00 0.00 0.00 0.36 0.46 0.00 0.00 176.34 177.16 2kmc n LYS 95 N -2.51 -0.04 0.00 1.57 2.85 -1.26 -4.90 118.16 113.88 2kmc n LYS 95 Ca -0.17 0.02 0.12 0.00 -1.05 0.00 0.00 58.31 57.24 2kmc n LYS 95 Cb 0.58 -0.04 0.10 0.00 -0.65 0.00 0.00 35.03 35.01 2kmc n LYS 95 CO 0.00 0.00 0.00 -1.33 -0.05 0.00 0.00 177.40 176.02