#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 1.41 0.02 -0.61 -5.25 -1.26 -5.13 121.20 110.38 2kmc s ILE -4 Ca 0.00 -2.09 -0.24 0.00 -0.99 0.00 0.00 60.65 57.34 2kmc s ILE -4 Cb 0.00 -2.41 -0.05 0.00 2.95 0.00 0.00 42.46 42.95 2kmc s ILE -4 CO 0.00 -0.31 0.71 1.51 -1.79 0.00 0.00 174.94 175.06 2kmc s ASP -3 N -3.39 7.13 -0.18 4.36 -4.77 -1.26 -4.97 116.67 113.59 2kmc s ASP -3 Ca 0.29 1.35 0.01 0.00 -3.30 0.00 0.00 52.55 50.89 2kmc s ASP -3 Cb 0.05 -2.43 0.21 0.00 -1.09 0.00 0.00 42.92 39.65 2kmc s ASP -3 CO 0.11 0.03 1.53 -0.81 0.70 0.00 0.00 175.17 176.73 2kmc n PRO -2 N 2.84 1.48 -3.67 2.11 -0.04 -1.26 -4.73 135.00 131.72 2kmc n PRO -2 Ca -0.04 -1.06 -0.15 0.00 -0.04 0.00 0.00 63.50 62.21 2kmc n PRO -2 Cb 0.50 -1.42 -0.15 0.00 -0.04 0.00 0.00 33.50 32.40 2kmc n PRO -2 CO 0.00 0.00 0.00 0.12 -0.04 0.00 0.00 175.50 175.58 2kmc s PHE -1 N -1.19 -0.28 0.00 0.54 5.36 -1.26 -5.09 117.98 116.06 2kmc s PHE -1 Ca 0.20 0.76 0.00 0.00 -0.96 0.00 0.00 56.93 56.93 2kmc s PHE -1 Cb 0.17 -0.16 0.00 0.00 -0.34 0.00 0.00 43.02 42.69 2kmc s PHE -1 CO 0.02 -0.30 0.08 2.41 -1.46 0.00 0.00 175.22 175.97 2kmc n THR 0 N 5.26 0.00 -4.00 0.12 -1.04 -1.26 -5.05 114.28 108.31 2kmc n THR 0 Ca -0.07 0.21 -0.10 0.00 -2.04 0.00 0.00 64.05 62.05 2kmc n THR 0 Cb 0.50 -0.46 -0.08 0.00 -1.82 0.00 0.00 70.33 68.47 2kmc n THR 0 CO 0.00 0.00 0.00 -0.04 -0.64 0.00 0.00 175.07 174.39 2kmc s MET 1 N -0.15 1.10 0.37 -2.82 -1.94 -1.26 -5.14 119.30 109.45 2kmc s MET 1 Ca 0.00 -1.23 -0.26 0.00 -1.71 0.00 0.00 55.69 52.49 2kmc s MET 1 Cb 0.00 0.35 -0.09 0.00 2.01 0.00 0.00 34.83 37.10 2kmc s MET 1 CO 0.00 -0.38 1.13 -1.17 -0.01 0.00 0.00 175.02 174.59 2kmc s LEU 2 N -2.99 4.27 -0.04 -0.03 2.96 -1.26 -4.59 118.68 117.01 2kmc s LEU 2 Ca 0.19 2.28 -0.03 0.00 -0.22 0.00 0.00 54.13 56.34 2kmc s LEU 2 Cb 0.04 -3.95 0.01 0.00 0.50 0.00 0.00 46.19 42.79 2kmc s LEU 2 CO 0.00 -0.51 0.06 -1.20 -1.32 0.00 0.00 176.35 173.39 2kmc n SER 3 N 0.33 -4.13 -0.54 3.68 7.64 -1.26 -4.90 113.62 114.44 2kmc n SER 3 Ca 0.03 0.93 0.09 0.00 1.01 0.00 0.00 58.87 60.93 2kmc n SER 3 Cb 0.47 -3.38 0.33 0.00 -1.01 0.00 0.00 64.21 60.61 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 1.00 1.59 -3.43 6.43 7.64 -1.26 -4.44 113.62 121.15 2kmc n SER 4 Ca -0.10 -1.77 -0.40 0.00 1.01 0.00 0.00 58.87 57.62 2kmc n SER 4 Cb 0.15 -0.13 -0.02 0.00 -1.01 0.00 0.00 64.21 63.20 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 1.08 4.44 3.63 0.23 0.00 -1.26 -4.96 105.19 108.35 2kmc n GLY 5 Ca 0.15 -1.62 -0.46 0.00 0.00 0.00 0.00 46.02 44.09 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 3.75 2.09 -2.06 1.61 2.03 -1.26 -4.49 116.55 118.22 2kmc n ASP 6 Ca 0.71 1.15 -0.14 0.00 0.52 0.00 0.00 54.79 57.02 2kmc n ASP 6 Cb 0.26 -1.34 -0.12 0.00 -0.72 0.00 0.00 41.12 39.21 2kmc n ASP 6 CO 0.00 0.00 0.00 0.18 -1.92 0.00 0.00 177.20 175.46 2kmc n LEU 7 N 2.00 5.57 -1.39 -2.67 4.77 -1.26 -4.13 117.00 119.90 2kmc n LEU 7 Ca 0.13 -3.31 0.10 0.00 -0.03 0.00 0.00 56.01 52.89 2kmc n LEU 7 Cb 0.29 -1.34 0.32 0.00 -2.33 0.00 0.00 43.42 40.36 2kmc n LEU 7 CO 0.62 1.63 0.77 1.07 -1.33 0.00 0.00 177.39 180.15 2kmc n THR 8 N 1.97 1.33 -3.33 -5.08 5.66 -1.26 -4.95 114.28 108.62 2kmc n THR 8 Ca 0.40 -1.00 -0.17 0.00 -3.05 0.00 0.00 64.05 60.23 2kmc n THR 8 Cb 0.79 0.26 0.06 0.00 -1.55 0.00 0.00 70.33 69.88 2kmc n THR 8 CO 0.00 0.00 0.00 -1.20 -3.05 0.00 0.00 175.07 170.82 2kmc n SER 9 N 1.24 -6.49 -4.41 1.09 7.64 -1.26 -5.01 113.62 106.43 2kmc n SER 9 Ca 0.23 -0.71 -0.33 0.00 1.01 0.00 0.00 58.87 59.07 2kmc n SER 9 Cb 0.71 -4.81 -0.14 0.00 -1.01 0.00 0.00 64.21 58.97 2kmc n SER 9 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2kmc s ALA 10 N -3.36 2.72 -0.50 -0.43 0.00 -1.26 -5.02 121.76 113.91 2kmc s ALA 10 Ca 0.41 -0.87 -0.18 0.00 0.00 0.00 0.00 51.96 51.32 2kmc s ALA 10 Cb -0.08 -1.29 0.06 0.00 0.00 0.00 0.00 23.12 21.82 2kmc s ALA 10 CO 0.77 0.25 0.56 -1.12 0.00 0.00 0.00 175.76 176.22 2kmc s SER 11 N 0.32 6.20 0.13 0.00 0.01 -1.26 -3.60 113.70 115.51 2kmc s SER 11 Ca -0.09 -1.04 0.02 0.00 1.31 0.00 0.00 55.95 56.15 2kmc s SER 11 Cb -0.15 -2.26 -0.04 0.00 0.21 0.00 0.00 66.02 63.78 2kmc s SER 11 CO 0.05 -0.83 0.28 -1.66 0.41 0.00 0.00 173.24 171.49 2kmc s TRP 12 N 2.36 3.49 -0.34 2.43 1.48 0.48 -4.62 118.94 124.22 2kmc s TRP 12 Ca 0.12 0.17 -0.28 0.00 -1.06 0.00 0.00 56.10 55.06 2kmc s TRP 12 Cb -0.21 -1.71 0.02 0.00 -1.16 0.00 0.00 33.47 30.41 2kmc s TRP 12 CO 0.10 0.52 1.01 -1.83 -4.06 0.00 0.00 176.95 172.69 2kmc s GLU 13 N -3.07 3.98 -0.23 3.25 1.03 -1.26 -0.79 118.70 121.60 2kmc s GLU 13 Ca 0.35 0.86 -0.02 0.00 0.03 0.00 0.00 54.97 56.20 2kmc s GLU 13 Cb -0.11 -3.76 0.02 0.00 -0.80 0.00 0.00 34.13 29.47 2kmc s GLU 13 CO 0.28 -0.91 -0.08 -1.17 -1.33 0.00 0.00 175.26 172.05 2kmc s LEU 14 N 3.57 3.00 -0.25 1.83 2.96 0.13 -4.74 118.68 125.18 2kmc s LEU 14 Ca 0.42 -0.77 -0.24 0.00 -0.22 0.00 0.00 54.13 53.32 2kmc s LEU 14 Cb -0.12 -1.65 -0.01 0.00 0.50 0.00 0.00 46.19 44.92 2kmc s LEU 14 CO 0.17 -0.09 0.82 0.54 -1.32 0.00 0.00 176.35 176.47 2kmc s VAL 15 N 1.34 4.84 -0.16 1.68 0.11 -1.26 -0.80 120.40 126.15 2kmc s VAL 15 Ca 0.02 1.54 0.01 0.00 -2.93 0.00 0.00 61.98 60.61 2kmc s VAL 15 Cb -0.16 -4.11 0.01 0.00 -1.53 0.00 0.00 36.38 30.59 2kmc s VAL 15 CO -0.05 -0.08 -0.18 -0.69 -3.33 0.00 0.00 175.10 170.76 2kmc s VAL 16 N 2.84 2.31 -0.34 2.04 1.01 0.51 -3.92 120.40 124.85 2kmc s VAL 16 Ca 0.34 -0.87 -0.21 0.00 0.00 0.00 0.00 61.98 61.24 2kmc s VAL 16 Cb -0.15 -1.97 0.00 0.00 0.00 0.00 0.00 36.38 34.26 2kmc s VAL 16 CO 0.08 0.53 0.67 -0.13 0.00 0.00 0.00 175.10 176.24 2kmc s ARG 17 N 1.05 3.76 -0.32 2.72 0.52 -0.91 -0.99 118.95 124.77 2kmc s ARG 17 Ca -0.01 0.18 -0.22 0.00 -0.52 0.00 0.00 55.73 55.15 2kmc s ARG 17 Cb -0.14 -3.79 -0.00 0.00 0.52 0.00 0.00 34.95 31.54 2kmc s ARG 17 CO -0.06 -0.71 0.72 0.08 0.02 0.00 0.00 175.30 175.35 2kmc s VAL 18 N 2.76 4.83 -0.27 3.52 1.01 0.20 0.31 120.40 132.76 2kmc s VAL 18 Ca 0.26 0.96 -0.10 0.00 0.00 0.00 0.00 61.98 63.11 2kmc s VAL 18 Cb -0.14 -4.11 -0.04 0.00 0.00 0.00 0.00 36.38 32.09 2kmc s VAL 18 CO 0.14 -0.26 0.15 -0.62 0.00 0.00 0.00 175.10 174.51 2kmc s ASP 19 N 1.69 5.72 -0.32 3.32 2.15 0.19 -0.38 116.67 129.03 2kmc s ASP 19 Ca 0.29 -0.07 -0.25 0.00 0.43 0.00 0.00 52.55 52.95 2kmc s ASP 19 Cb -0.14 -2.05 0.01 0.00 -0.30 0.00 0.00 42.92 40.43 2kmc s ASP 19 CO 0.13 -0.04 0.86 -1.00 -0.17 0.00 0.00 175.17 174.95 2kmc s HIS 20 N 1.67 3.17 -0.55 -5.34 3.76 -1.25 -4.17 115.29 112.59 2kmc s HIS 20 Ca 0.07 0.86 -0.32 0.00 -0.15 0.00 0.00 55.06 55.52 2kmc s HIS 20 Cb -0.16 -3.37 -0.13 0.00 1.11 0.00 0.00 32.58 30.03 2kmc s HIS 20 CO 0.08 -0.64 2.37 0.00 -0.85 0.00 0.00 174.74 175.70 2kmc n ALA 21 N 6.41 0.78 -3.25 -1.40 0.00 -1.26 -0.46 120.51 121.33 2kmc n ALA 21 Ca 0.06 -0.32 -0.23 0.00 0.00 0.00 0.00 53.44 52.94 2kmc n ALA 21 Cb 0.48 -2.62 0.02 0.00 0.00 0.00 0.00 19.45 17.33 2kmc n ALA 21 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 2kmc n ASN 22 N 11.41 -5.01 0.00 0.00 5.15 -1.26 -4.86 115.26 120.69 2kmc n ASN 22 Ca 0.47 -0.37 0.00 0.00 -0.60 0.00 0.00 54.58 54.08 2kmc n ASN 22 Cb 0.25 -4.07 0.00 0.00 -0.53 0.00 0.00 39.78 35.43 2kmc n ASN 22 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 2kmc n GLY 23 N -1.40 2.95 3.69 8.20 0.00 0.40 -5.14 105.19 113.89 2kmc n GLY 23 Ca -0.06 -0.31 -0.29 0.00 0.00 0.00 0.00 46.02 45.37 2kmc n GLY 23 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kmc s GLU 24 N 2.52 0.36 0.94 1.61 0.41 -1.25 -4.95 118.70 118.33 2kmc s GLU 24 Ca 0.00 0.38 -0.13 0.00 -0.41 0.00 0.00 54.97 54.81 2kmc s GLU 24 Cb 0.00 -1.74 0.16 0.00 -1.78 0.00 0.00 34.13 30.76 2kmc s GLU 24 CO 0.00 -2.75 1.16 -0.65 -0.49 0.00 0.00 175.26 172.53 2kmc s GLN 25 N -5.09 0.91 0.02 1.61 -1.52 -1.26 -3.79 119.66 110.53 2kmc s GLN 25 Ca 0.66 0.16 -0.30 0.00 -1.95 0.00 0.00 55.36 53.93 2kmc s GLN 25 Cb -0.17 -1.82 -0.04 0.00 -0.22 0.00 0.00 33.01 30.76 2kmc s GLN 25 CO 0.57 -2.33 1.06 -0.65 -0.25 0.00 0.00 175.29 173.68 2kmc s GLN 26 N -5.38 4.51 -0.11 2.91 -0.21 -1.26 -4.33 119.66 115.79 2kmc s GLN 26 Ca 0.66 1.54 -0.03 0.00 0.02 0.00 0.00 55.36 57.55 2kmc s GLN 26 Cb -0.13 -3.43 -0.03 0.00 1.00 0.00 0.00 33.01 30.42 2kmc s GLN 26 CO 0.53 -0.13 0.02 0.99 -2.12 0.00 0.00 175.29 174.58 2kmc s THR 27 N 1.07 4.50 -0.52 -0.19 2.01 0.49 -4.85 115.64 118.15 2kmc s THR 27 Ca 0.54 -0.17 -0.17 0.00 0.31 0.00 0.00 61.69 62.20 2kmc s THR 27 Cb -0.24 -2.92 0.09 0.00 0.01 0.00 0.00 72.50 69.44 2kmc s THR 27 CO 0.28 0.58 0.55 -1.61 -0.69 0.00 0.00 174.62 173.74 2kmc s GLU 28 N -0.69 3.04 -0.32 4.92 8.01 -1.26 0.59 118.70 133.00 2kmc s GLU 28 Ca 0.11 -1.28 -0.03 0.00 0.01 0.00 0.00 54.97 53.78 2kmc s GLU 28 Cb -0.12 -4.18 0.05 0.00 -4.31 0.00 0.00 34.13 25.57 2kmc s GLU 28 CO 0.02 -1.26 0.04 0.42 0.01 0.00 0.00 175.26 174.50 2kmc s ILE 29 N 2.16 3.26 -0.38 -1.63 -1.09 -0.16 -4.96 121.20 118.40 2kmc s ILE 29 Ca 0.09 -1.32 -0.20 0.00 -2.23 0.00 0.00 60.65 56.99 2kmc s ILE 29 Cb -0.24 -2.87 0.01 0.00 -1.58 0.00 0.00 42.46 37.78 2kmc s ILE 29 CO 0.07 -0.14 0.62 -0.89 -1.23 0.00 0.00 174.94 173.37 2kmc s THR 30 N 1.30 4.89 0.00 2.92 2.01 -1.26 -0.36 115.64 125.14 2kmc s THR 30 Ca -0.04 0.39 0.03 0.00 0.31 0.00 0.00 61.69 62.38 2kmc s THR 30 Cb -0.20 -4.10 -0.03 0.00 0.01 0.00 0.00 72.50 68.18 2kmc s THR 30 CO 0.00 -0.39 -0.06 -0.76 -0.69 0.00 0.00 174.62 172.73 2kmc s LEU 31 N 2.69 3.21 -0.44 4.42 1.43 0.02 -4.87 118.68 125.15 2kmc s LEU 31 Ca 0.23 -0.13 -0.20 0.00 -1.03 0.00 0.00 54.13 53.00 2kmc s LEU 31 Cb -0.15 -1.84 0.02 0.00 0.03 0.00 0.00 46.19 44.26 2kmc s LEU 31 CO 0.16 0.28 0.60 0.00 0.23 0.00 0.00 176.35 177.62 2kmc s ARG 32 N -1.44 3.24 0.22 1.70 1.70 -1.26 0.18 118.95 123.29 2kmc s ARG 32 Ca 0.17 -0.45 0.10 0.00 -0.47 0.00 0.00 55.73 55.08 2kmc s ARG 32 Cb -0.11 -3.95 -0.05 0.00 -0.57 0.00 0.00 34.95 30.27 2kmc s ARG 32 CO 0.08 -0.98 -0.18 0.14 -1.08 0.00 0.00 175.30 173.28 2kmc s VAL 33 N 2.69 2.06 0.20 4.99 -7.23 0.03 -4.73 120.40 118.41 2kmc s VAL 33 Ca 0.21 -2.21 0.06 0.00 -1.81 0.00 0.00 61.98 58.23 2kmc s VAL 33 Cb -0.15 -2.10 -0.04 0.00 0.56 0.00 0.00 36.38 34.66 2kmc s VAL 33 CO 0.18 -0.44 0.16 -0.44 -0.31 0.00 0.00 175.10 174.25 2kmc s SER 34 N -3.21 5.48 0.47 4.85 0.01 -1.24 -0.39 113.70 119.68 2kmc s SER 34 Ca 0.24 -0.20 0.31 0.00 1.31 0.00 0.00 55.95 57.61 2kmc s SER 34 Cb -0.04 -1.40 1.32 0.00 0.21 0.00 0.00 66.02 66.12 2kmc s SER 34 CO 0.10 0.02 1.93 1.23 0.41 0.00 0.00 173.24 176.93 2kmc h GLY 35 N 2.02 0.00 2.00 3.44 0.00 -1.79 -1.94 103.07 106.79 2kmc h GLY 35 Ca -0.48 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 46.84 2kmc h GLY 35 CO 0.62 0.00 -0.06 -0.55 0.00 0.00 0.00 176.54 176.55 2kmc h ASP 36 N 0.00 0.00 -3.88 0.19 5.19 -1.84 -2.45 116.42 113.62 2kmc h ASP 36 Ca 0.00 0.00 -0.49 0.00 -0.62 0.00 0.00 57.03 55.92 2kmc h ASP 36 Cb 0.42 0.00 0.01 0.00 0.18 0.00 0.00 39.33 39.95 2kmc h ASP 36 CO 0.00 0.06 0.43 -0.22 -3.12 0.00 0.00 179.24 176.39 2kmc s LEU 37 N -6.33 4.35 0.33 1.55 2.96 -0.73 -4.79 118.68 116.01 2kmc s LEU 37 Ca 0.02 2.11 -0.04 0.00 -0.22 0.00 0.00 54.13 56.00 2kmc s LEU 37 Cb 0.09 -3.92 -0.05 0.00 0.50 0.00 0.00 46.19 42.81 2kmc s LEU 37 CO 0.59 -0.28 0.58 -1.38 -1.32 0.00 0.00 176.35 174.54 2kmc s HIS 38 N -1.43 3.49 0.30 5.38 -3.43 -1.26 0.27 115.29 118.61 2kmc s HIS 38 Ca 0.51 0.59 0.03 0.00 -0.80 0.00 0.00 55.06 55.39 2kmc s HIS 38 Cb -0.26 -2.07 0.63 0.00 -1.43 0.00 0.00 32.58 29.45 2kmc s HIS 38 CO 0.33 0.11 1.85 0.82 -2.00 0.00 0.00 174.74 175.84 2kmc h ILE 39 N 1.07 0.91 0.00 -5.38 1.08 -0.08 0.13 117.51 115.23 2kmc h ILE 39 Ca -0.48 -0.31 -0.00 0.00 -0.39 0.00 0.00 64.86 63.67 2kmc h ILE 39 Cb 1.20 -0.09 -0.00 0.00 -3.07 0.00 0.00 36.82 34.86 2kmc h ILE 39 CO 0.64 0.17 -0.01 1.23 -0.69 0.00 0.00 178.15 179.49 2kmc h GLY 40 N 0.91 0.00 1.79 5.37 0.00 -0.72 -1.35 103.07 109.07 2kmc h GLY 40 Ca 0.48 0.00 -0.18 0.00 0.00 0.00 0.00 47.33 47.63 2kmc h GLY 40 CO -0.24 0.00 -0.79 -1.33 0.00 0.00 0.00 176.54 174.18 2kmc h GLY 41 N 0.04 0.22 0.93 4.60 0.00 -0.98 -2.50 103.07 105.39 2kmc h GLY 41 Ca -0.00 -0.35 -0.05 0.00 0.00 0.00 0.00 47.33 46.93 2kmc h GLY 41 CO 0.00 0.31 0.07 -2.08 0.00 0.00 0.00 176.54 174.84 2kmc h VAL 42 N 0.12 1.24 -0.32 4.60 2.07 -1.04 -1.29 116.25 121.63 2kmc h VAL 42 Ca -0.03 -0.85 0.06 0.00 0.82 0.00 0.00 66.70 66.70 2kmc h VAL 42 Cb 1.38 1.03 -0.06 0.00 -1.52 0.00 0.00 31.29 32.12 2kmc h VAL 42 CO 0.12 0.29 -0.03 0.24 0.02 0.00 0.00 177.57 178.21 2kmc h MET 43 N 0.50 0.05 -0.64 1.57 2.86 -1.31 -0.85 114.93 117.11 2kmc h MET 43 Ca 0.12 -0.00 0.08 0.00 -2.06 0.00 0.00 59.70 57.84 2kmc h MET 43 Cb 0.35 -0.01 -0.06 0.00 0.06 0.00 0.00 31.60 31.94 2kmc h MET 43 CO 0.01 0.03 0.31 1.25 1.06 0.00 0.00 176.91 179.57 2kmc h LEU 44 N 0.05 0.40 -0.89 1.22 5.85 -1.25 -2.30 115.31 118.39 2kmc h LEU 44 Ca 0.16 0.05 -0.06 0.00 0.84 0.00 0.00 57.88 58.87 2kmc h LEU 44 Cb 0.22 -0.01 -0.03 0.00 0.37 0.00 0.00 40.66 41.21 2kmc h LEU 44 CO -0.29 0.24 0.15 0.11 -0.34 0.00 0.00 178.44 178.32 2kmc h LYS 45 N 0.55 0.97 -0.46 1.25 1.57 -0.18 0.27 116.57 120.53 2kmc h LYS 45 Ca 0.31 -0.21 -0.01 0.00 -1.87 0.00 0.00 60.65 58.86 2kmc h LYS 45 Cb 0.30 -0.14 -0.02 0.00 0.08 0.00 0.00 32.23 32.45 2kmc h LYS 45 CO -0.24 0.86 0.24 -0.07 -0.57 0.00 0.00 179.45 179.67 2kmc h LEU 46 N 0.93 0.59 -0.49 2.94 -0.00 -0.71 0.38 115.31 118.95 2kmc h LEU 46 Ca 0.20 -0.10 -0.10 0.00 -0.00 0.00 0.00 57.88 57.88 2kmc h LEU 46 Cb 0.33 -0.15 -0.02 0.00 -0.00 0.00 0.00 40.66 40.82 2kmc h LEU 46 CO -0.00 0.53 -0.08 0.58 -0.00 0.00 0.00 178.44 179.47 2kmc h VAL 47 N 0.61 1.27 -0.12 1.22 2.07 -1.01 -2.84 116.25 117.44 2kmc h VAL 47 Ca 0.16 -1.20 -0.01 0.00 0.82 0.00 0.00 66.70 66.48 2kmc h VAL 47 Cb 0.08 1.04 -0.01 0.00 -1.52 0.00 0.00 31.29 30.88 2kmc h VAL 47 CO -0.02 0.42 0.04 -0.08 0.02 0.00 0.00 177.57 177.94 2kmc h GLU 48 N 0.77 0.19 0.36 1.57 4.81 -0.19 -0.34 114.58 121.76 2kmc h GLU 48 Ca 0.13 -0.04 -0.02 0.00 -0.13 0.00 0.00 59.36 59.30 2kmc h GLU 48 Cb 0.62 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 29.98 2kmc h GLU 48 CO 0.04 0.34 -0.17 0.37 -0.73 0.00 0.00 179.01 178.86 2kmc h GLN 49 N 0.01 -0.47 -0.02 1.92 5.75 -0.22 -2.57 115.11 119.51 2kmc h GLN 49 Ca 0.04 0.03 -0.12 0.00 -0.15 0.00 0.00 58.65 58.45 2kmc h GLN 49 Cb 0.23 0.11 -0.02 0.00 1.07 0.00 0.00 27.48 28.87 2kmc h GLN 49 CO -0.00 -0.28 -0.54 0.52 -2.65 0.00 0.00 178.83 175.88 2kmc h MET 50 N -0.54 0.06 -5.69 1.69 2.86 -1.59 -3.48 114.93 108.24 2kmc h MET 50 Ca -0.05 -0.04 -0.12 0.00 -2.06 0.00 0.00 59.70 57.44 2kmc h MET 50 Cb 0.41 0.00 0.01 0.00 0.06 0.00 0.00 31.60 32.08 2kmc h MET 50 CO 0.08 0.59 -0.77 -1.71 1.06 0.00 0.00 176.91 176.16 2kmc n ASN 51 N -3.90 -7.19 -3.86 1.22 2.85 -0.14 -5.01 115.26 99.22 2kmc n ASN 51 Ca -0.02 0.39 -0.28 0.00 -0.11 0.00 0.00 54.58 54.57 2kmc n ASN 51 Cb 0.55 -4.16 -0.17 0.00 1.24 0.00 0.00 39.78 37.25 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 -2.15 0.98 -1.03 -1.44 1.01 -1.25 -5.07 121.20 112.25 2kmc s ILE 52 Ca 0.26 -0.56 -0.21 0.00 0.00 0.00 0.00 60.65 60.15 2kmc s ILE 52 Cb -0.05 -1.19 0.08 0.00 0.01 0.00 0.00 42.46 41.30 2kmc s ILE 52 CO 0.78 0.10 1.39 0.00 0.00 0.00 0.00 174.94 177.21 2kmc s ALA 53 N 1.69 3.00 0.25 9.38 0.00 -1.26 -4.92 121.76 129.90 2kmc s ALA 53 Ca 0.01 -2.51 0.01 0.00 0.00 0.00 0.00 51.96 49.46 2kmc s ALA 53 Cb -0.15 -4.40 -0.03 0.00 0.00 0.00 0.00 23.12 18.54 2kmc s ALA 53 CO -0.07 -3.38 0.22 1.14 0.00 0.00 0.00 175.76 173.66 2kmc s GLN 54 N 4.14 1.43 -0.48 0.00 -2.07 -1.26 -5.11 119.66 116.31 2kmc s GLN 54 Ca 0.43 -1.73 -0.28 0.00 -1.82 0.00 0.00 55.36 51.96 2kmc s GLN 54 Cb -0.01 0.31 0.03 0.00 -1.09 0.00 0.00 33.01 32.25 2kmc s GLN 54 CO -0.08 -0.51 1.10 0.16 -1.32 0.00 0.00 175.29 174.65 2kmc s ASP 55 N -3.22 6.60 -1.24 12.60 -4.77 -1.26 -4.93 116.67 120.45 2kmc s ASP 55 Ca 0.38 0.38 -0.09 0.00 -3.30 0.00 0.00 52.55 49.91 2kmc s ASP 55 Cb 0.05 -2.53 0.19 0.00 -1.09 0.00 0.00 42.92 39.54 2kmc s ASP 55 CO 0.17 -1.23 1.74 0.79 0.70 0.00 0.00 175.17 177.34 2kmc n TRP 56 N 7.75 3.14 -2.17 2.11 7.02 -1.26 -4.96 117.44 129.07 2kmc n TRP 56 Ca 0.11 -2.85 -0.40 0.00 -1.02 0.00 0.00 57.50 53.33 2kmc n TRP 56 Cb 0.49 -1.86 -0.03 0.00 -2.42 0.00 0.00 31.31 27.49 2kmc n TRP 56 CO 0.00 0.00 0.00 0.45 -2.02 0.00 0.00 177.69 176.12 2kmc s SER 57 N 0.70 5.68 -0.40 -0.99 0.15 -1.26 -4.17 113.70 113.41 2kmc s SER 57 Ca 0.38 0.43 -0.13 0.00 0.70 0.00 0.00 55.95 57.34 2kmc s SER 57 Cb 0.07 -2.54 0.02 0.00 -1.71 0.00 0.00 66.02 61.86 2kmc s SER 57 CO 0.02 -2.03 0.48 0.47 1.20 0.00 0.00 173.24 173.37 2kmc n ASP 58 N 11.19 -7.87 -4.84 5.45 9.92 -1.26 -4.55 116.55 124.59 2kmc n ASP 58 Ca 0.17 0.69 -0.35 0.00 -0.53 0.00 0.00 54.79 54.78 2kmc n ASP 58 Cb 0.50 -5.31 -0.06 0.00 -0.64 0.00 0.00 41.12 35.61 2kmc n ASP 58 CO 0.00 0.00 0.00 -0.72 0.13 0.00 0.00 177.20 176.61 2kmc s TYR 59 N -2.40 3.48 0.22 1.24 -0.85 -1.26 0.50 117.35 118.28 2kmc s TYR 59 Ca 0.20 0.39 -0.17 0.00 -0.52 0.00 0.00 57.07 56.98 2kmc s TYR 59 Cb -0.06 -1.86 0.02 0.00 0.38 0.00 0.00 41.96 40.44 2kmc s TYR 59 CO 0.76 0.65 0.54 0.00 -1.52 0.00 0.00 175.55 175.98 2kmc s ALA 60 N -1.10 -0.76 0.01 9.51 0.00 -1.15 -4.78 121.76 123.50 2kmc s ALA 60 Ca 0.19 -0.45 -0.15 0.00 0.00 0.00 0.00 51.96 51.55 2kmc s ALA 60 Cb -0.12 0.91 -0.06 0.00 0.00 0.00 0.00 23.12 23.86 2kmc s ALA 60 CO 0.09 -0.86 0.42 -0.51 0.00 0.00 0.00 175.76 174.90 2kmc s LEU 61 N -2.93 4.47 -0.30 0.00 2.01 -1.26 -2.73 118.68 117.95 2kmc s LEU 61 Ca 0.14 0.98 -0.04 0.00 0.01 0.00 0.00 54.13 55.21 2kmc s LEU 61 Cb -0.02 -2.65 0.03 0.00 0.01 0.00 0.00 46.19 43.56 2kmc s LEU 61 CO 0.02 0.31 0.03 0.86 1.01 0.00 0.00 176.35 178.58 2kmc s TRP 62 N -1.11 3.19 -0.46 0.29 -0.11 0.24 -0.00 118.94 120.96 2kmc s TRP 62 Ca 0.25 -1.46 -0.27 0.00 1.22 0.00 0.00 56.10 55.84 2kmc s TRP 62 Cb -0.17 -2.18 0.03 0.00 -1.50 0.00 0.00 33.47 29.66 2kmc s TRP 62 CO 0.14 -0.71 1.01 -0.46 -4.62 0.00 0.00 176.95 172.31 2kmc s TRP 63 N 1.37 2.89 0.14 5.86 -0.11 -0.24 -0.15 118.94 128.69 2kmc s TRP 63 Ca -0.01 0.54 -0.12 0.00 1.22 0.00 0.00 56.10 57.72 2kmc s TRP 63 Cb -0.18 -4.15 -0.03 0.00 -1.50 0.00 0.00 33.47 27.61 2kmc s TRP 63 CO 0.00 -1.16 1.50 1.49 -4.62 0.00 0.00 176.95 174.16 2kmc h GLU 64 N 9.11 0.88 0.00 5.86 4.57 -1.47 0.62 114.58 134.14 2kmc h GLU 64 Ca -0.24 -0.40 0.00 0.00 -1.18 0.00 0.00 59.36 57.54 2kmc h GLU 64 Cb 1.07 -0.02 0.00 0.00 -0.16 0.00 0.00 28.75 29.64 2kmc h GLU 64 CO 1.07 1.05 0.00 1.96 -1.18 0.00 0.00 179.01 181.90 2kmc h GLN 65 N 0.69 0.00 0.00 1.92 4.20 -1.92 -2.93 115.11 117.08 2kmc h GLN 65 Ca 0.09 0.00 -0.09 0.00 0.06 0.00 0.00 58.65 58.71 2kmc h GLN 65 Cb 0.81 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.57 2kmc h GLN 65 CO 0.07 0.00 -1.56 1.63 -0.67 0.00 0.00 178.83 178.30 2kmc n LYS 66 N -2.73 1.42 -3.03 1.46 4.76 -1.10 -5.05 118.16 113.90 2kmc n LYS 66 Ca 0.01 -0.05 -0.03 0.00 -2.87 0.00 0.00 58.31 55.37 2kmc n LYS 66 Cb 0.24 -1.24 0.00 0.00 -1.84 0.00 0.00 35.03 32.20 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 -2.11 -1.61 -3.54 1.97 1.74 0.21 -5.06 116.66 108.26 2kmc n ARG 67 Ca -0.09 1.65 -0.18 0.00 -0.77 0.00 0.00 57.85 58.46 2kmc n ARG 67 Cb 0.54 -5.64 -0.06 0.00 -1.02 0.00 0.00 32.46 26.29 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 -1.22 3.34 -0.58 0.00 0.52 -1.26 -1.08 118.94 118.66 2kmc s TRP 69 Ca -0.11 0.46 -0.28 0.00 0.02 0.00 0.00 56.10 56.19 2kmc s TRP 69 Cb -0.00 -2.44 0.02 0.00 -1.15 0.00 0.00 33.47 29.89 2kmc s TRP 69 CO 0.09 -0.00 1.37 -0.51 0.02 0.00 0.00 176.95 177.93 2kmc s LEU 70 N 1.29 3.39 -0.01 2.99 2.01 1.00 -4.80 118.68 124.55 2kmc s LEU 70 Ca 0.15 0.21 0.14 0.00 0.01 0.00 0.00 54.13 54.63 2kmc s LEU 70 Cb -0.14 -3.03 -0.19 0.00 0.01 0.00 0.00 46.19 42.84 2kmc s LEU 70 CO 0.07 -1.69 0.42 0.18 1.01 0.00 0.00 176.35 176.33 2kmc n LEU 71 N 9.42 0.26 -4.19 1.79 4.77 -1.26 -3.98 117.00 123.81 2kmc n LEU 71 Ca 0.11 -0.20 -0.42 0.00 -0.03 0.00 0.00 56.01 55.47 2kmc n LEU 71 Cb 0.49 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.57 2kmc n LEU 71 CO 0.71 0.07 2.24 2.29 -1.33 0.00 0.00 177.39 181.36 2kmc n LYS 72 N -1.71 2.87 0.03 3.23 0.00 -1.26 -4.73 118.16 116.58 2kmc n LYS 72 Ca -0.00 -2.88 -0.04 0.00 -0.00 0.00 0.00 58.31 55.39 2kmc n LYS 72 Cb 0.30 -3.40 0.19 0.00 -0.00 0.00 0.00 35.03 32.12 2kmc n LYS 72 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.40 179.19 2kmc h THR 73 N 4.93 1.28 -0.01 0.58 1.35 -1.94 -2.39 112.91 116.71 2kmc h THR 73 Ca 0.48 -1.39 0.00 0.00 -0.55 0.00 0.00 66.41 64.95 2kmc h THR 73 Cb 0.77 1.48 0.00 0.00 -1.73 0.00 0.00 68.15 68.67 2kmc h THR 73 CO 1.64 0.43 -0.00 0.00 -0.25 0.00 0.00 175.52 177.34 2kmc n HIS 74 N -4.08 0.00 -3.01 4.73 1.44 -1.26 -0.02 115.22 113.03 2kmc n HIS 74 Ca -0.01 0.00 -0.40 0.00 -2.01 0.00 0.00 57.72 55.31 2kmc n HIS 74 Cb 0.45 -0.01 -0.06 0.00 0.12 0.00 0.00 29.99 30.49 2kmc n HIS 74 CO 0.00 0.00 0.00 -1.58 -2.81 0.00 0.00 176.34 171.95 2kmc s TRP 75 N -2.01 3.83 0.79 -1.40 0.52 -0.90 -4.85 118.94 114.91 2kmc s TRP 75 Ca 0.44 1.54 -0.11 0.00 0.02 0.00 0.00 56.10 57.98 2kmc s TRP 75 Cb 0.22 -2.77 0.06 0.00 -1.15 0.00 0.00 33.47 29.83 2kmc s TRP 75 CO 0.36 0.42 1.09 0.95 0.02 0.00 0.00 176.95 179.79 2kmc s THR 76 N -0.68 3.25 0.24 2.01 -4.23 -1.26 -1.13 115.64 113.84 2kmc s THR 76 Ca 0.36 0.41 -0.06 0.00 -1.18 0.00 0.00 61.69 61.22 2kmc s THR 76 Cb -0.22 -3.09 0.22 0.00 1.34 0.00 0.00 72.50 70.75 2kmc s THR 76 CO 0.24 -0.53 1.87 -0.07 -0.54 0.00 0.00 174.62 175.59 2kmc h LEU 77 N -1.07 0.92 -0.63 4.79 4.07 0.03 0.05 115.31 123.47 2kmc h LEU 77 Ca -0.46 0.00 -0.13 0.00 0.08 0.00 0.00 57.88 57.37 2kmc h LEU 77 Cb 1.25 -0.19 -0.01 0.00 1.08 0.00 0.00 40.66 42.79 2kmc h LEU 77 CO 0.57 0.61 -0.30 -0.78 -1.08 0.00 0.00 178.44 177.46 2kmc h ASP 78 N 1.06 0.78 -0.29 -0.43 3.58 -1.70 0.22 116.42 119.64 2kmc h ASP 78 Ca 0.37 -0.31 -0.03 0.00 0.42 0.00 0.00 57.03 57.47 2kmc h ASP 78 Cb 0.09 -0.22 -0.02 0.00 1.72 0.00 0.00 39.33 40.91 2kmc h ASP 78 CO -0.15 1.03 0.08 0.50 -2.88 0.00 0.00 179.24 177.83 2kmc h LYS 79 N 0.64 0.55 0.17 0.28 1.63 -1.57 -2.81 116.57 115.47 2kmc h LYS 79 Ca 0.07 -0.09 -0.24 0.00 -0.85 0.00 0.00 60.65 59.55 2kmc h LYS 79 Cb 0.83 -0.09 0.03 0.00 -0.60 0.00 0.00 32.23 32.39 2kmc h LYS 79 CO 0.07 0.51 -1.03 0.00 -3.45 0.00 0.00 179.45 175.55 2kmc n GLY 81 N 1.65 0.70 3.62 0.00 0.00 0.76 -5.06 105.19 106.85 2kmc n GLY 81 Ca -0.15 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.44 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 4.29 0.00 1.61 0.11 -1.10 -4.99 120.40 118.32 2kmc s VAL 82 Ca 0.00 1.40 0.00 0.00 -2.93 0.00 0.00 61.98 60.45 2kmc s VAL 82 Cb 0.00 -4.44 0.00 0.00 -1.53 0.00 0.00 36.38 30.41 2kmc s VAL 82 CO 0.00 -0.72 0.00 0.00 -3.33 0.00 0.00 175.10 171.05 2kmc n GLN 83 N 7.42 1.74 0.00 1.54 6.02 -1.26 -4.67 117.38 128.17 2kmc n GLN 83 Ca 0.13 0.00 0.06 0.00 -0.01 0.00 0.00 57.00 57.18 2kmc n GLN 83 Cb 0.48 0.00 0.27 0.00 1.02 0.00 0.00 30.24 32.01 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 1.60 1.16 -1.58 0.00 -1.26 -1.51 120.51 115.92 2kmc n ALA 84 Ca 0.00 -0.05 0.12 0.00 0.00 0.00 0.00 53.44 53.52 2kmc n ALA 84 Cb 0.00 -1.20 0.23 0.00 0.00 0.00 0.00 19.45 18.48 2kmc n ALA 84 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 2kmc n ASP 85 N -1.45 2.12 -4.79 0.00 5.75 -1.26 -4.85 116.55 112.06 2kmc n ASP 85 Ca 0.04 -1.60 -0.38 0.00 -0.01 0.00 0.00 54.79 52.83 2kmc n ASP 85 Cb 0.13 0.13 -0.06 0.00 -1.03 0.00 0.00 41.12 40.29 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 -2.18 3.59 -0.35 2.12 0.00 -0.57 -5.04 121.76 119.33 2kmc s ALA 86 Ca 0.28 -0.11 -0.25 0.00 0.00 0.00 0.00 51.96 51.88 2kmc s ALA 86 Cb 0.20 -2.57 0.01 0.00 0.00 0.00 0.00 23.12 20.76 2kmc s ALA 86 CO 0.40 0.30 0.89 -0.80 0.00 0.00 0.00 175.76 176.55 2kmc s ASN 87 N -0.55 6.68 -0.11 0.00 -0.87 -1.26 -4.80 114.94 114.03 2kmc s ASN 87 Ca 0.27 0.59 0.03 0.00 -1.57 0.00 0.00 52.86 52.18 2kmc s ASN 87 Cb -0.17 -2.45 0.01 0.00 -0.02 0.00 0.00 41.25 38.61 2kmc s ASN 87 CO 0.15 -0.80 -0.21 -0.22 -2.57 0.00 0.00 177.10 173.45 2kmc s LEU 88 N 3.34 1.99 -0.01 0.60 2.96 -1.25 -1.20 118.68 125.10 2kmc s LEU 88 Ca 0.37 -0.52 0.02 0.00 -0.22 0.00 0.00 54.13 53.77 2kmc s LEU 88 Cb -0.13 -1.30 -0.03 0.00 0.50 0.00 0.00 46.19 45.23 2kmc s LEU 88 CO 0.17 0.10 -0.03 -0.22 -1.32 0.00 0.00 176.35 175.05 2kmc s LEU 89 N 0.59 3.35 -0.27 -0.68 2.96 0.79 -2.14 118.68 123.28 2kmc s LEU 89 Ca -0.14 -0.05 0.03 0.00 -0.22 0.00 0.00 54.13 53.75 2kmc s LEU 89 Cb -0.17 -1.88 0.07 0.00 0.50 0.00 0.00 46.19 44.70 2kmc s LEU 89 CO 0.04 0.30 -0.08 0.12 -1.32 0.00 0.00 176.35 175.41 2kmc s PHE 90 N -1.00 3.21 -0.01 5.38 5.36 0.15 0.80 117.98 131.87 2kmc s PHE 90 Ca 0.17 -2.34 -0.05 0.00 -0.96 0.00 0.00 56.93 53.75 2kmc s PHE 90 Cb -0.11 -2.02 -0.00 0.00 -0.34 0.00 0.00 43.02 40.55 2kmc s PHE 90 CO 0.07 -0.88 0.10 -0.08 -1.46 0.00 0.00 175.22 172.97 2kmc s THR 91 N 1.11 0.07 0.30 0.12 -1.32 -1.10 0.55 115.64 115.36 2kmc s THR 91 Ca -0.06 -0.55 -0.28 0.00 -1.21 0.00 0.00 61.69 59.59 2kmc s THR 91 Cb -0.20 -0.33 -0.14 0.00 -1.51 0.00 0.00 72.50 70.33 2kmc s THR 91 CO -0.06 -0.30 1.10 -2.65 -2.21 0.00 0.00 174.62 170.50 2kmc n PRO 92 N 1.91 1.56 -2.05 7.08 -0.02 -1.26 -2.93 135.00 139.29 2kmc n PRO 92 Ca -0.20 0.55 -0.34 0.00 -2.02 0.00 0.00 63.50 61.48 2kmc n PRO 92 Cb 0.56 -1.98 -0.04 0.00 -0.02 0.00 0.00 33.50 32.02 2kmc n PRO 92 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2kmc n GLN 93 N 0.77 2.03 -0.37 -0.52 10.64 0.18 -4.53 117.38 125.58 2kmc n GLN 93 Ca 0.09 -2.59 0.11 0.00 -1.83 0.00 0.00 57.00 52.78 2kmc n GLN 93 Cb 0.33 -3.55 0.32 0.00 -0.86 0.00 0.00 30.24 26.47 2kmc n GLN 93 CO 0.00 0.00 0.00 -2.39 -1.83 0.00 0.00 177.06 172.84 2kmc n HIS 94 N 11.68 0.97 -0.93 2.61 1.44 -1.26 -4.99 115.22 124.75 2kmc n HIS 94 Ca 0.47 -0.50 0.00 0.00 -2.01 0.00 0.00 57.72 55.67 2kmc n HIS 94 Cb 0.45 -0.01 0.00 0.00 0.12 0.00 0.00 29.99 30.55 2kmc n HIS 94 CO 0.00 0.00 0.00 1.63 -2.81 0.00 0.00 176.34 175.16 2kmc n LYS 95 N 1.56 -2.61 0.00 -1.40 5.02 -1.26 -5.21 118.16 114.27 2kmc n LYS 95 Ca 0.24 1.96 0.00 0.00 -2.02 0.00 0.00 58.31 58.49 2kmc n LYS 95 Cb 0.62 -2.26 0.00 0.00 -0.02 0.00 0.00 35.03 33.37 2kmc n LYS 95 CO 0.00 0.00 0.00 -1.33 -0.52 0.00 0.00 177.40 175.55