#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 0.32 -3.87 -0.61 -5.35 -1.26 -5.00 119.36 103.59 2kmc n ILE -4 Ca 0.00 -0.08 -0.20 0.00 -0.27 0.00 0.00 62.75 62.20 2kmc n ILE -4 Cb 0.00 -1.83 -0.17 0.00 -1.74 0.00 0.00 39.64 35.91 2kmc n ILE -4 CO 0.00 0.00 0.00 -0.62 -1.76 0.00 0.00 176.55 174.17 2kmc s ASP -3 N 0.87 0.98 0.48 7.28 2.15 -1.26 -5.13 116.67 122.04 2kmc s ASP -3 Ca 0.73 -0.04 -0.24 0.00 0.43 0.00 0.00 52.55 53.43 2kmc s ASP -3 Cb -0.56 -0.31 -0.08 0.00 -0.30 0.00 0.00 42.92 41.67 2kmc s ASP -3 CO 0.39 -0.15 1.29 -0.81 -0.17 0.00 0.00 175.17 175.73 2kmc n PRO -2 N 4.62 1.81 -2.73 4.34 -0.04 -1.26 -5.02 135.00 136.73 2kmc n PRO -2 Ca -0.16 0.65 -0.22 0.00 -0.04 0.00 0.00 63.50 63.73 2kmc n PRO -2 Cb 0.50 -2.46 0.09 0.00 -0.04 0.00 0.00 33.50 31.59 2kmc n PRO -2 CO 0.00 0.00 0.00 -0.06 -0.04 0.00 0.00 175.50 175.40 2kmc s PHE -1 N -1.25 1.68 -0.59 0.54 0.40 -1.26 -5.02 117.98 112.49 2kmc s PHE -1 Ca 0.66 -0.38 -0.28 0.00 -0.60 0.00 0.00 56.93 56.33 2kmc s PHE -1 Cb -0.46 -2.74 0.02 0.00 0.51 0.00 0.00 43.02 40.35 2kmc s PHE -1 CO 0.54 -1.45 1.31 0.99 0.70 0.00 0.00 175.22 177.31 2kmc s THR 0 N -2.96 3.88 0.32 0.64 2.01 -1.26 -5.00 115.64 113.27 2kmc s THR 0 Ca 0.64 0.74 0.03 0.00 0.31 0.00 0.00 61.69 63.42 2kmc s THR 0 Cb -0.06 -4.61 -0.02 0.00 0.01 0.00 0.00 72.50 67.82 2kmc s THR 0 CO 0.42 -1.31 0.48 -0.04 -0.69 0.00 0.00 174.62 173.48 2kmc s MET 1 N 5.30 3.35 -1.86 4.92 -1.94 -1.26 -4.45 119.30 123.36 2kmc s MET 1 Ca 0.47 -0.64 0.00 0.00 -1.71 0.00 0.00 55.69 53.80 2kmc s MET 1 Cb -0.09 -2.77 0.00 0.00 2.01 0.00 0.00 34.83 33.98 2kmc s MET 1 CO 0.24 0.19 0.00 1.28 -0.01 0.00 0.00 175.02 176.72 2kmc n LEU 2 N -1.65 -1.56 -2.74 -0.03 4.77 -1.26 -4.86 117.00 109.67 2kmc n LEU 2 Ca -0.05 0.29 -0.05 0.00 -0.03 0.00 0.00 56.01 56.17 2kmc n LEU 2 Cb 0.57 -2.66 0.03 0.00 -2.33 0.00 0.00 43.42 39.03 2kmc n LEU 2 CO 0.46 -0.69 0.22 -0.24 -1.33 0.00 0.00 177.39 175.81 2kmc n SER 3 N -1.25 -2.90 -2.76 -1.43 2.88 -1.26 -4.97 113.62 101.92 2kmc n SER 3 Ca -0.20 -2.71 -0.09 0.00 -1.33 0.00 0.00 58.87 54.54 2kmc n SER 3 Cb 0.64 1.58 0.07 0.00 -0.75 0.00 0.00 64.21 65.75 2kmc n SER 3 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 2kmc n SER 4 N 2.41 -0.76 -2.05 -3.46 7.64 -1.26 -4.96 113.62 111.17 2kmc n SER 4 Ca 0.13 -2.85 -0.10 0.00 1.01 0.00 0.00 58.87 57.06 2kmc n SER 4 Cb 0.60 0.58 0.04 0.00 -1.01 0.00 0.00 64.21 64.43 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 -0.15 0.17 0.16 0.23 0.00 -1.26 -4.94 105.19 99.41 2kmc n GLY 5 Ca 0.06 -0.22 -0.03 0.00 0.00 0.00 0.00 46.02 45.82 2kmc n GLY 5 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 2kmc h ASP 6 N -1.17 0.19 -4.43 1.61 5.19 -1.93 -3.44 116.42 112.44 2kmc h ASP 6 Ca -0.28 -0.10 -0.38 0.00 -0.62 0.00 0.00 57.03 55.65 2kmc h ASP 6 Cb 1.17 -0.05 -0.23 0.00 0.18 0.00 0.00 39.33 40.39 2kmc h ASP 6 CO 0.26 0.73 -0.77 -1.48 -3.12 0.00 0.00 179.24 174.86 2kmc s LEU 7 N -7.89 2.20 -1.37 1.55 0.05 -1.26 -5.06 118.68 106.90 2kmc s LEU 7 Ca -0.03 -0.47 -0.11 0.00 0.05 0.00 0.00 54.13 53.57 2kmc s LEU 7 Cb 0.12 -0.43 0.10 0.00 -2.05 0.00 0.00 46.19 43.94 2kmc s LEU 7 CO 0.78 -0.05 2.12 0.41 -0.55 0.00 0.00 176.35 179.06 2kmc n THR 8 N 1.77 4.09 0.00 5.48 -1.04 -1.26 -4.80 114.28 118.52 2kmc n THR 8 Ca -0.19 -3.78 0.00 0.00 -2.04 0.00 0.00 64.05 58.04 2kmc n THR 8 Cb 0.55 -2.44 0.00 0.00 -1.82 0.00 0.00 70.33 66.62 2kmc n THR 8 CO 0.00 0.00 0.00 -1.20 -0.64 0.00 0.00 175.07 173.23 2kmc n SER 9 N 4.47 0.00 -3.55 8.00 7.64 -1.26 -3.86 113.62 125.06 2kmc n SER 9 Ca 0.48 0.00 -0.07 0.00 1.01 0.00 0.00 58.87 60.30 2kmc n SER 9 Cb 0.35 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 63.53 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 -0.09 -1.95 -0.03 -0.43 0.00 -1.26 -4.95 121.76 113.05 2kmc s ALA 10 Ca 0.00 1.36 -0.00 0.00 0.00 0.00 0.00 51.96 53.32 2kmc s ALA 10 Cb 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 23.12 23.13 2kmc s ALA 10 CO 0.00 -0.58 0.03 0.45 0.00 0.00 0.00 175.76 175.66 2kmc s SER 11 N -2.12 0.41 0.09 0.00 0.15 -1.26 0.17 113.70 111.14 2kmc s SER 11 Ca 0.06 0.03 -0.10 0.00 0.70 0.00 0.00 55.95 56.64 2kmc s SER 11 Cb -0.01 -0.12 0.00 0.00 -1.71 0.00 0.00 66.02 64.18 2kmc s SER 11 CO -0.06 -0.15 0.22 -1.66 1.20 0.00 0.00 173.24 172.79 2kmc s TRP 12 N 1.33 0.09 -0.34 3.44 1.48 0.14 -4.95 118.94 120.13 2kmc s TRP 12 Ca -0.06 -0.50 -0.20 0.00 -1.06 0.00 0.00 56.10 54.28 2kmc s TRP 12 Cb -0.13 -0.01 -0.00 0.00 -1.16 0.00 0.00 33.47 32.17 2kmc s TRP 12 CO -0.03 -0.57 0.61 -1.21 -4.06 0.00 0.00 176.95 171.70 2kmc s GLU 13 N -3.83 3.72 -0.20 3.25 2.02 -1.26 -0.29 118.70 122.11 2kmc s GLU 13 Ca 0.04 0.08 -0.16 0.00 0.02 0.00 0.00 54.97 54.96 2kmc s GLU 13 Cb 0.04 -3.79 -0.04 0.00 0.10 0.00 0.00 34.13 30.44 2kmc s GLU 13 CO -0.11 -0.68 0.38 -1.17 0.02 0.00 0.00 175.26 173.70 2kmc s LEU 14 N 2.64 4.15 -0.27 1.80 2.96 0.16 -4.72 118.68 125.40 2kmc s LEU 14 Ca 0.24 0.49 -0.17 0.00 -0.22 0.00 0.00 54.13 54.46 2kmc s LEU 14 Cb -0.15 -2.49 -0.03 0.00 0.50 0.00 0.00 46.19 44.03 2kmc s LEU 14 CO 0.14 -0.07 0.48 0.54 -1.32 0.00 0.00 176.35 176.12 2kmc s VAL 15 N 1.30 5.09 -0.11 1.68 0.11 -1.26 -1.25 120.40 125.96 2kmc s VAL 15 Ca 0.18 0.74 0.03 0.00 -2.93 0.00 0.00 61.98 60.00 2kmc s VAL 15 Cb -0.15 -3.81 0.01 0.00 -1.53 0.00 0.00 36.38 30.90 2kmc s VAL 15 CO 0.08 0.07 -0.19 -0.69 -3.33 0.00 0.00 175.10 171.04 2kmc s VAL 16 N 2.26 1.78 -0.27 2.04 1.01 0.83 -4.27 120.40 123.79 2kmc s VAL 16 Ca 0.19 -0.83 -0.15 0.00 0.00 0.00 0.00 61.98 61.20 2kmc s VAL 16 Cb -0.16 -1.58 -0.04 0.00 0.00 0.00 0.00 36.38 34.60 2kmc s VAL 16 CO 0.10 0.50 0.36 -0.13 0.00 0.00 0.00 175.10 175.93 2kmc s ARG 17 N 0.72 4.01 -0.09 2.72 0.52 -0.43 -0.25 118.95 126.15 2kmc s ARG 17 Ca -0.11 0.02 -0.19 0.00 -0.52 0.00 0.00 55.73 54.93 2kmc s ARG 17 Cb -0.16 -3.65 -0.04 0.00 0.52 0.00 0.00 34.95 31.61 2kmc s ARG 17 CO 0.02 -0.27 0.52 0.08 0.02 0.00 0.00 175.30 175.67 2kmc s VAL 18 N 2.04 5.13 -0.17 3.52 1.01 0.18 -0.23 120.40 131.89 2kmc s VAL 18 Ca 0.14 1.04 -0.12 0.00 0.00 0.00 0.00 61.98 63.05 2kmc s VAL 18 Cb -0.16 -3.85 -0.05 0.00 0.00 0.00 0.00 36.38 32.32 2kmc s VAL 18 CO 0.10 0.34 0.23 -0.62 0.00 0.00 0.00 175.10 175.14 2kmc s ASP 19 N 0.49 6.36 -0.15 3.32 -1.08 0.18 -1.03 116.67 124.76 2kmc s ASP 19 Ca 0.28 0.42 -0.03 0.00 -0.52 0.00 0.00 52.55 52.70 2kmc s ASP 19 Cb -0.16 -2.14 -0.03 0.00 -1.46 0.00 0.00 42.92 39.13 2kmc s ASP 19 CO 0.12 0.16 -0.04 -1.00 0.52 0.00 0.00 175.17 174.93 2kmc s HIS 20 N 0.26 3.02 -1.14 -5.34 3.76 -1.26 -4.49 115.29 110.10 2kmc s HIS 20 Ca 0.14 -0.29 0.27 0.00 -0.15 0.00 0.00 55.06 55.02 2kmc s HIS 20 Cb -0.12 -1.94 1.20 0.00 1.11 0.00 0.00 32.58 32.83 2kmc s HIS 20 CO 0.02 -0.02 1.87 0.00 -0.85 0.00 0.00 174.74 175.76 2kmc n ALA 21 N 3.46 2.25 -0.05 -1.40 0.00 -1.26 -3.80 120.51 119.71 2kmc n ALA 21 Ca -0.17 -0.10 -0.02 0.00 0.00 0.00 0.00 53.44 53.14 2kmc n ALA 21 Cb 0.52 -1.43 -0.01 0.00 0.00 0.00 0.00 19.45 18.54 2kmc n ALA 21 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 177.50 176.53 2kmc h ASN 22 N 0.00 0.00 0.00 0.00 -1.24 -1.97 -3.48 115.58 108.88 2kmc h ASN 22 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.01 2kmc h ASN 22 Cb 0.39 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.44 2kmc h ASN 22 CO 0.00 0.50 0.00 0.61 -1.29 0.00 0.00 177.43 177.25 2kmc n GLY 23 N 1.72 1.56 0.00 1.57 0.00 -1.25 -5.07 105.19 103.72 2kmc n GLY 23 Ca -0.03 -1.73 0.00 0.00 0.00 0.00 0.00 46.02 44.25 2kmc n GLY 23 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2kmc n GLU 24 N 0.00 0.00 -3.79 1.61 0.28 -1.26 -4.67 120.64 112.81 2kmc n GLU 24 Ca 0.00 -0.15 -0.35 0.00 -0.16 0.00 0.00 57.16 56.50 2kmc n GLU 24 Cb 0.00 -0.26 -0.09 0.00 1.43 0.00 0.00 31.44 32.52 2kmc n GLU 24 CO 0.00 0.00 0.00 -1.14 -0.16 0.00 0.00 177.13 175.83 2kmc s GLN 25 N 0.00 4.05 0.19 3.44 -0.44 -1.26 -4.93 119.66 120.70 2kmc s GLN 25 Ca 0.00 -0.29 -0.31 0.00 -2.50 0.00 0.00 55.36 52.26 2kmc s GLN 25 Cb 0.00 -3.39 -0.09 0.00 -1.64 0.00 0.00 33.01 27.88 2kmc s GLN 25 CO 0.00 0.18 1.45 -0.65 0.50 0.00 0.00 175.29 176.77 2kmc s GLN 26 N 0.69 4.28 -0.15 1.67 -0.21 -1.26 -4.59 119.66 120.09 2kmc s GLN 26 Ca 0.06 2.24 -0.09 0.00 0.02 0.00 0.00 55.36 57.59 2kmc s GLN 26 Cb -0.13 -3.16 -0.05 0.00 1.00 0.00 0.00 33.01 30.68 2kmc s GLN 26 CO 0.01 -0.46 0.17 0.99 -2.12 0.00 0.00 175.29 173.88 2kmc s THR 27 N 0.61 5.43 -0.43 -0.19 2.01 -0.20 -4.84 115.64 118.03 2kmc s THR 27 Ca 0.63 0.27 -0.17 0.00 0.31 0.00 0.00 61.69 62.74 2kmc s THR 27 Cb -0.41 -3.46 0.03 0.00 0.01 0.00 0.00 72.50 68.67 2kmc s THR 27 CO 0.36 0.53 0.43 -1.61 -0.69 0.00 0.00 174.62 173.64 2kmc s GLU 28 N -0.40 3.07 -0.11 4.92 8.01 -1.26 0.49 118.70 133.41 2kmc s GLU 28 Ca 0.13 -0.88 -0.03 0.00 0.01 0.00 0.00 54.97 54.20 2kmc s GLU 28 Cb -0.12 -4.00 -0.03 0.00 -4.31 0.00 0.00 34.13 25.66 2kmc s GLU 28 CO 0.02 -0.90 0.01 0.42 0.01 0.00 0.00 175.26 174.82 2kmc s ILE 29 N 2.07 4.34 -0.30 -1.63 -1.09 0.65 -4.96 121.20 120.28 2kmc s ILE 29 Ca 0.10 -0.22 0.03 0.00 -2.23 0.00 0.00 60.65 58.34 2kmc s ILE 29 Cb -0.18 -2.86 0.08 0.00 -1.58 0.00 0.00 42.46 37.91 2kmc s ILE 29 CO 0.12 0.56 -0.03 -0.89 -1.23 0.00 0.00 174.94 173.47 2kmc s THR 30 N -0.46 2.20 0.01 2.92 2.01 -1.26 -0.12 115.64 120.94 2kmc s THR 30 Ca 0.08 -1.95 0.03 0.00 0.31 0.00 0.00 61.69 60.16 2kmc s THR 30 Cb -0.12 -2.45 -0.03 0.00 0.01 0.00 0.00 72.50 69.90 2kmc s THR 30 CO 0.02 -0.30 -0.06 -0.76 -0.69 0.00 0.00 174.62 172.84 2kmc s LEU 31 N 1.02 3.21 -0.45 4.42 1.43 -0.38 -4.91 118.68 123.03 2kmc s LEU 31 Ca 0.00 -0.14 -0.20 0.00 -1.03 0.00 0.00 54.13 52.76 2kmc s LEU 31 Cb -0.19 -1.85 0.03 0.00 0.03 0.00 0.00 46.19 44.20 2kmc s LEU 31 CO -0.07 0.28 0.62 -0.60 0.23 0.00 0.00 176.35 176.81 2kmc s ARG 32 N -1.49 3.24 0.08 1.70 3.52 -1.26 0.39 118.95 125.13 2kmc s ARG 32 Ca 0.18 -0.48 0.08 0.00 -0.13 0.00 0.00 55.73 55.38 2kmc s ARG 32 Cb -0.11 -3.98 -0.04 0.00 -1.56 0.00 0.00 34.95 29.27 2kmc s ARG 32 CO 0.08 -1.03 -0.20 0.14 -0.81 0.00 0.00 175.30 173.48 2kmc s VAL 33 N 2.75 2.71 0.21 7.11 -7.23 0.60 -4.90 120.40 121.65 2kmc s VAL 33 Ca 0.21 -1.38 0.04 0.00 -1.81 0.00 0.00 61.98 59.03 2kmc s VAL 33 Cb -0.15 -2.18 -0.03 0.00 0.56 0.00 0.00 36.38 34.57 2kmc s VAL 33 CO 0.17 0.22 0.35 -0.44 -0.31 0.00 0.00 175.10 175.09 2kmc s SER 34 N -1.76 6.33 0.57 4.85 0.01 -1.26 -0.68 113.70 121.75 2kmc s SER 34 Ca 0.16 0.14 0.28 0.00 1.31 0.00 0.00 55.95 57.84 2kmc s SER 34 Cb -0.10 -1.90 1.71 0.00 0.21 0.00 0.00 66.02 65.94 2kmc s SER 34 CO 0.07 -0.04 2.22 1.23 0.41 0.00 0.00 173.24 177.13 2kmc h GLY 35 N 1.53 0.00 -3.68 3.44 0.00 -0.39 -0.62 103.07 103.36 2kmc h GLY 35 Ca -0.50 0.00 -0.13 0.00 0.00 0.00 0.00 47.33 46.70 2kmc h GLY 35 CO 0.64 0.00 0.16 1.34 0.00 0.00 0.00 176.54 178.68 2kmc n ASP 36 N -3.91 5.29 -4.61 0.19 2.03 -1.26 -3.38 116.55 110.90 2kmc n ASP 36 Ca -0.03 -3.10 -0.38 0.00 0.52 0.00 0.00 54.79 51.80 2kmc n ASP 36 Cb 0.10 -0.73 -0.10 0.00 -0.72 0.00 0.00 41.12 39.68 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 -2.90 4.05 0.46 -2.67 2.96 -0.24 -4.97 118.68 115.37 2kmc s LEU 37 Ca 0.55 0.17 -0.21 0.00 -0.22 0.00 0.00 54.13 54.43 2kmc s LEU 37 Cb 0.43 -2.28 -0.10 0.00 0.50 0.00 0.00 46.19 44.75 2kmc s LEU 37 CO 0.15 -0.10 1.00 -1.38 -1.32 0.00 0.00 176.35 174.70 2kmc s HIS 38 N 1.77 3.14 0.29 5.38 -3.43 -1.26 -2.46 115.29 118.71 2kmc s HIS 38 Ca 0.11 1.59 0.02 0.00 -0.80 0.00 0.00 55.06 55.99 2kmc s HIS 38 Cb -0.15 -2.97 0.59 0.00 -1.43 0.00 0.00 32.58 28.62 2kmc s HIS 38 CO 0.09 -0.50 1.82 0.82 -2.00 0.00 0.00 174.74 174.97 2kmc h ILE 39 N 1.73 0.87 -0.41 -5.38 1.08 0.05 -0.12 117.51 115.32 2kmc h ILE 39 Ca -0.49 -0.32 0.09 0.00 -0.39 0.00 0.00 64.86 63.75 2kmc h ILE 39 Cb 1.20 -0.15 -0.02 0.00 -3.07 0.00 0.00 36.82 34.78 2kmc h ILE 39 CO 0.60 0.17 0.28 1.23 -0.69 0.00 0.00 178.15 179.74 2kmc h GLY 40 N 0.94 0.20 1.37 5.37 0.00 -1.04 0.28 103.07 110.18 2kmc h GLY 40 Ca 0.51 -0.06 -0.27 0.00 0.00 0.00 0.00 47.33 47.51 2kmc h GLY 40 CO -0.29 0.04 -1.15 -1.33 0.00 0.00 0.00 176.54 173.80 2kmc h GLY 41 N 0.15 0.60 1.00 4.60 0.00 -1.26 -2.97 103.07 105.18 2kmc h GLY 41 Ca 0.19 -1.21 -0.04 0.00 0.00 0.00 0.00 47.33 46.27 2kmc h GLY 41 CO -0.03 1.06 0.19 -2.08 0.00 0.00 0.00 176.54 175.69 2kmc h VAL 42 N 0.25 1.24 -0.34 4.60 2.07 -0.89 -1.26 116.25 121.91 2kmc h VAL 42 Ca -0.15 -0.80 0.07 0.00 0.82 0.00 0.00 66.70 66.64 2kmc h VAL 42 Cb 1.82 0.66 -0.07 0.00 -1.52 0.00 0.00 31.29 32.18 2kmc h VAL 42 CO 0.21 0.30 -0.12 0.24 0.02 0.00 0.00 177.57 178.23 2kmc h MET 43 N 0.82 -0.05 -0.43 1.57 2.86 -0.54 0.29 114.93 119.45 2kmc h MET 43 Ca 0.19 0.00 -0.11 0.00 -2.06 0.00 0.00 59.70 57.72 2kmc h MET 43 Cb 0.27 0.01 -0.02 0.00 0.06 0.00 0.00 31.60 31.93 2kmc h MET 43 CO -0.01 -0.03 -0.18 1.25 1.06 0.00 0.00 176.91 179.01 2kmc h LEU 44 N -0.05 0.82 -1.27 1.22 5.85 -1.35 -2.93 115.31 117.60 2kmc h LEU 44 Ca 0.17 -0.28 -0.07 0.00 0.84 0.00 0.00 57.88 58.54 2kmc h LEU 44 Cb 0.31 -0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.10 2kmc h LEU 44 CO -0.38 0.99 -0.32 0.11 -0.34 0.00 0.00 178.44 178.50 2kmc h LYS 45 N 0.72 0.07 -0.21 1.25 1.57 -0.44 0.11 116.57 119.64 2kmc h LYS 45 Ca 0.11 -0.03 0.02 0.00 -1.87 0.00 0.00 60.65 58.88 2kmc h LYS 45 Cb 0.69 -0.01 -0.02 0.00 0.08 0.00 0.00 32.23 32.97 2kmc h LYS 45 CO 0.05 0.39 0.07 -0.07 -0.57 0.00 0.00 179.45 179.32 2kmc h LEU 46 N 0.07 0.07 -0.54 2.94 -0.00 -0.78 0.32 115.31 117.38 2kmc h LEU 46 Ca 0.01 0.02 -0.08 0.00 -0.00 0.00 0.00 57.88 57.83 2kmc h LEU 46 Cb 0.60 0.02 -0.02 0.00 -0.00 0.00 0.00 40.66 41.26 2kmc h LEU 46 CO 0.04 0.07 0.02 0.58 -0.00 0.00 0.00 178.44 179.15 2kmc h VAL 47 N 0.16 1.26 -0.47 1.22 2.07 -1.40 -2.59 116.25 116.50 2kmc h VAL 47 Ca 0.09 -1.08 0.00 0.00 0.82 0.00 0.00 66.70 66.54 2kmc h VAL 47 Cb 0.07 0.88 -0.02 0.00 -1.52 0.00 0.00 31.29 30.70 2kmc h VAL 47 CO -0.10 0.39 0.30 -0.08 0.02 0.00 0.00 177.57 178.10 2kmc h GLU 48 N 0.83 0.63 -0.60 1.57 4.81 -0.45 0.42 114.58 121.79 2kmc h GLU 48 Ca 0.16 -0.04 -0.07 0.00 -0.13 0.00 0.00 59.36 59.27 2kmc h GLU 48 Cb 0.51 -0.14 -0.03 0.00 0.63 0.00 0.00 28.75 29.72 2kmc h GLU 48 CO 0.02 0.43 0.10 0.37 -0.73 0.00 0.00 179.01 179.20 2kmc h GLN 49 N 0.63 0.96 0.16 1.92 5.75 -0.28 -2.95 115.11 121.30 2kmc h GLN 49 Ca 0.17 -0.24 -0.29 0.00 -0.15 0.00 0.00 58.65 58.14 2kmc h GLN 49 Cb -0.05 -0.12 0.02 0.00 1.07 0.00 0.00 27.48 28.39 2kmc h GLN 49 CO -0.04 0.89 -1.29 0.52 -2.65 0.00 0.00 178.83 176.26 2kmc h MET 50 N 0.91 0.40 -5.94 1.69 2.86 -1.22 -3.48 114.93 110.15 2kmc h MET 50 Ca 0.19 -0.64 -0.41 0.00 -2.06 0.00 0.00 59.70 56.77 2kmc h MET 50 Cb 0.39 0.23 0.10 0.00 0.06 0.00 0.00 31.60 32.38 2kmc h MET 50 CO 0.01 1.29 -0.71 -1.71 1.06 0.00 0.00 176.91 176.85 2kmc n ASN 51 N -3.63 -5.51 -4.51 1.22 2.85 0.15 -4.97 115.26 100.86 2kmc n ASN 51 Ca -0.11 -0.61 -0.38 0.00 -0.11 0.00 0.00 54.58 53.37 2kmc n ASN 51 Cb 1.03 -4.75 -0.11 0.00 1.24 0.00 0.00 39.78 37.18 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 -3.33 4.88 -1.28 -1.44 1.01 -1.25 -5.01 121.20 114.77 2kmc s ILE 52 Ca 0.54 -0.11 -0.11 0.00 0.00 0.00 0.00 60.65 60.98 2kmc s ILE 52 Cb -0.25 -3.38 0.16 0.00 0.01 0.00 0.00 42.46 39.01 2kmc s ILE 52 CO 0.76 0.20 1.83 0.00 0.00 0.00 0.00 174.94 177.72 2kmc n ALA 53 N 5.01 5.10 -2.49 9.38 0.00 -1.26 -4.92 120.51 131.33 2kmc n ALA 53 Ca -0.14 -4.27 -0.28 0.00 0.00 0.00 0.00 53.44 48.74 2kmc n ALA 53 Cb 0.51 -3.04 -0.02 0.00 0.00 0.00 0.00 19.45 16.90 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 0.83 2.23 -0.90 0.00 -2.07 -1.26 -5.06 119.66 113.44 2kmc s GLN 54 Ca 0.41 -2.16 -0.20 0.00 -1.82 0.00 0.00 55.36 51.59 2kmc s GLN 54 Cb 0.08 -1.95 0.11 0.00 -1.09 0.00 0.00 33.01 30.16 2kmc s GLN 54 CO -0.00 -0.63 1.14 0.34 -1.32 0.00 0.00 175.29 174.82 2kmc s ASP 55 N -4.23 6.55 -0.02 12.60 2.15 -1.26 -4.84 116.67 127.62 2kmc s ASP 55 Ca 0.25 -1.83 -0.01 0.00 0.43 0.00 0.00 52.55 51.39 2kmc s ASP 55 Cb -0.02 -2.42 -0.00 0.00 -0.30 0.00 0.00 42.92 40.18 2kmc s ASP 55 CO 0.16 -1.17 0.12 -0.50 -0.17 0.00 0.00 175.17 173.61 2kmc h TRP 56 N 9.05 -0.03 0.00 -5.34 4.06 -1.97 -3.46 115.95 118.26 2kmc h TRP 56 Ca 0.10 -0.00 0.00 0.00 2.06 0.00 0.00 58.89 61.05 2kmc h TRP 56 Cb 1.03 0.01 0.00 0.00 -1.00 0.00 0.00 29.16 29.20 2kmc h TRP 56 CO 1.15 -0.02 0.00 0.43 -3.56 0.00 0.00 178.44 176.44 2kmc n SER 57 N -2.60 0.00 -1.85 -3.49 7.64 -1.26 -3.45 113.62 108.61 2kmc n SER 57 Ca -0.00 0.00 -0.21 0.00 1.01 0.00 0.00 58.87 59.67 2kmc n SER 57 Cb 0.01 0.00 0.12 0.00 -1.01 0.00 0.00 64.21 63.33 2kmc n SER 57 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 2kmc n ASP 58 N 0.95 4.70 -4.73 6.43 8.00 -1.26 -5.01 116.55 125.62 2kmc n ASP 58 Ca 0.00 -3.76 -0.42 0.00 0.71 0.00 0.00 54.79 51.32 2kmc n ASP 58 Cb 0.00 -0.70 -0.02 0.00 -0.02 0.00 0.00 41.12 40.38 2kmc n ASP 58 CO 0.00 0.00 0.00 -0.72 -0.39 0.00 0.00 177.20 176.09 2kmc s TYR 59 N -3.51 2.99 0.32 1.24 1.13 -1.22 -0.35 117.35 117.94 2kmc s TYR 59 Ca 0.54 0.81 -0.12 0.00 -1.41 0.00 0.00 57.07 56.88 2kmc s TYR 59 Cb 0.45 -3.91 0.02 0.00 -1.10 0.00 0.00 41.96 37.41 2kmc s TYR 59 CO 0.02 -3.17 0.61 0.00 -2.51 0.00 0.00 175.55 170.50 2kmc s ALA 60 N 0.49 -0.29 -0.10 9.51 0.00 -0.93 -4.88 121.76 125.56 2kmc s ALA 60 Ca 0.65 -0.91 -0.15 0.00 0.00 0.00 0.00 51.96 51.54 2kmc s ALA 60 Cb -0.44 0.94 -0.05 0.00 0.00 0.00 0.00 23.12 23.57 2kmc s ALA 60 CO 0.39 -0.91 0.37 -0.51 0.00 0.00 0.00 175.76 175.10 2kmc s LEU 61 N -3.07 4.32 -0.32 0.00 2.01 -1.26 -1.72 118.68 118.64 2kmc s LEU 61 Ca 0.21 0.72 -0.05 0.00 0.01 0.00 0.00 54.13 55.01 2kmc s LEU 61 Cb -0.03 -2.50 0.04 0.00 0.01 0.00 0.00 46.19 43.71 2kmc s LEU 61 CO 0.12 0.15 0.08 0.86 1.01 0.00 0.00 176.35 178.57 2kmc s TRP 62 N 0.00 3.24 -0.50 0.29 -0.11 0.26 0.16 118.94 122.28 2kmc s TRP 62 Ca 0.21 -1.46 -0.27 0.00 1.22 0.00 0.00 56.10 55.80 2kmc s TRP 62 Cb -0.15 -2.23 0.03 0.00 -1.50 0.00 0.00 33.47 29.62 2kmc s TRP 62 CO 0.08 -0.73 1.04 -0.46 -4.62 0.00 0.00 176.95 172.27 2kmc s TRP 63 N 1.38 2.81 0.16 5.86 -0.11 -0.05 -0.43 118.94 128.57 2kmc s TRP 63 Ca -0.02 0.43 -0.10 0.00 1.22 0.00 0.00 56.10 57.63 2kmc s TRP 63 Cb -0.19 -4.23 0.02 0.00 -1.50 0.00 0.00 33.47 27.57 2kmc s TRP 63 CO 0.02 -1.28 1.57 1.49 -4.62 0.00 0.00 176.95 174.13 2kmc h GLU 64 N 9.24 1.03 0.00 5.86 4.81 -1.80 0.30 114.58 134.01 2kmc h GLU 64 Ca -0.24 -0.41 -0.03 0.00 -0.13 0.00 0.00 59.36 58.56 2kmc h GLU 64 Cb 1.07 -0.05 -0.00 0.00 0.63 0.00 0.00 28.75 30.39 2kmc h GLU 64 CO 1.10 1.09 -0.13 1.96 -0.73 0.00 0.00 179.01 182.30 2kmc h GLN 65 N 0.90 0.00 0.00 1.92 4.20 -1.91 -2.42 115.11 117.79 2kmc h GLN 65 Ca 0.13 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.84 2kmc h GLN 65 Cb 0.73 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.51 2kmc h GLN 65 CO 0.06 0.13 -1.15 1.63 -0.67 0.00 0.00 178.83 178.83 2kmc n LYS 66 N -3.39 1.22 -3.71 1.46 4.76 -1.04 -4.99 118.16 112.47 2kmc n LYS 66 Ca -0.01 -0.06 -0.25 0.00 -2.87 0.00 0.00 58.31 55.12 2kmc n LYS 66 Cb 0.32 -1.31 0.06 0.00 -1.84 0.00 0.00 35.03 32.25 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 -1.65 -6.73 -4.18 1.97 1.74 0.10 -4.99 116.66 102.92 2kmc n ARG 67 Ca 0.01 0.73 -0.18 0.00 -0.77 0.00 0.00 57.85 57.64 2kmc n ARG 67 Cb 0.32 -5.68 -0.12 0.00 -1.02 0.00 0.00 32.46 25.96 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 3.59 -0.60 0.00 0.52 -1.26 -0.87 118.94 119.10 2kmc s TRP 69 Ca -0.03 0.74 -0.26 0.00 0.02 0.00 0.00 56.10 56.58 2kmc s TRP 69 Cb -0.10 -2.25 0.04 0.00 -1.15 0.00 0.00 33.47 30.01 2kmc s TRP 69 CO 0.02 0.49 1.07 -0.51 0.02 0.00 0.00 176.95 178.03 2kmc s LEU 70 N -0.40 3.81 0.00 2.99 2.01 0.12 -4.76 118.68 122.45 2kmc s LEU 70 Ca 0.19 -0.32 0.10 0.00 0.01 0.00 0.00 54.13 54.12 2kmc s LEU 70 Cb -0.14 -2.83 0.06 0.00 0.01 0.00 0.00 46.19 43.28 2kmc s LEU 70 CO 0.08 -1.42 0.76 0.18 1.01 0.00 0.00 176.35 176.96 2kmc n LEU 71 N 8.07 1.66 -3.71 1.79 4.77 -1.26 -4.21 117.00 124.11 2kmc n LEU 71 Ca 0.03 -0.93 -0.42 0.00 -0.03 0.00 0.00 56.01 54.66 2kmc n LEU 71 Cb 0.48 0.00 -0.00 0.00 -2.33 0.00 0.00 43.42 41.57 2kmc n LEU 71 CO 0.67 0.32 2.71 0.29 -1.33 0.00 0.00 177.39 180.05 2kmc n LYS 72 N 0.33 2.92 0.15 3.23 5.02 -1.26 -4.72 118.16 123.82 2kmc n LYS 72 Ca 0.05 -2.61 0.02 0.00 -2.02 0.00 0.00 58.31 53.76 2kmc n LYS 72 Cb 0.24 -3.25 0.39 0.00 -0.02 0.00 0.00 35.03 32.39 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 3.94 1.20 0.00 -0.18 1.35 -1.94 -2.25 112.91 115.02 2kmc h THR 73 Ca 0.58 -0.91 0.00 0.00 -0.55 0.00 0.00 66.41 65.53 2kmc h THR 73 Cb 0.62 1.36 0.00 0.00 -1.73 0.00 0.00 68.15 68.40 2kmc h THR 73 CO 1.88 0.27 -0.31 1.41 -0.25 0.00 0.00 175.52 178.52 2kmc n HIS 74 N -4.23 0.21 -3.01 4.73 8.25 -1.26 -0.49 115.22 119.41 2kmc n HIS 74 Ca -0.01 0.06 -0.32 0.00 -0.26 0.00 0.00 57.72 57.19 2kmc n HIS 74 Cb 0.31 -0.49 -0.05 0.00 1.12 0.00 0.00 29.99 30.88 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 -3.04 3.41 0.64 4.41 0.52 -0.85 -4.79 118.94 119.24 2kmc s TRP 75 Ca 0.11 1.17 0.02 0.00 0.02 0.00 0.00 56.10 57.42 2kmc s TRP 75 Cb 0.17 -2.51 0.09 0.00 -1.15 0.00 0.00 33.47 30.07 2kmc s TRP 75 CO 0.64 0.01 0.89 0.95 0.02 0.00 0.00 176.95 179.45 2kmc s THR 76 N -2.14 2.29 0.12 2.01 -4.23 -1.26 0.25 115.64 112.68 2kmc s THR 76 Ca 0.53 -0.71 -0.20 0.00 -1.18 0.00 0.00 61.69 60.14 2kmc s THR 76 Cb -0.10 -2.58 -0.07 0.00 1.34 0.00 0.00 72.50 71.09 2kmc s THR 76 CO 0.23 0.00 1.77 -0.07 -0.54 0.00 0.00 174.62 176.01 2kmc h LEU 77 N -0.20 0.19 -0.84 4.79 -0.00 -1.60 0.07 115.31 117.71 2kmc h LEU 77 Ca -0.36 -0.00 -0.05 0.00 -0.00 0.00 0.00 57.88 57.47 2kmc h LEU 77 Cb 1.28 -0.04 -0.03 0.00 -0.00 0.00 0.00 40.66 41.86 2kmc h LEU 77 CO 0.43 0.14 0.27 -0.78 -0.00 0.00 0.00 178.44 178.50 2kmc h ASP 78 N 0.24 1.04 -0.49 -0.43 3.58 -1.79 0.20 116.42 118.77 2kmc h ASP 78 Ca 0.07 -0.17 -0.11 0.00 0.42 0.00 0.00 57.03 57.24 2kmc h ASP 78 Cb -0.01 -0.27 -0.02 0.00 1.72 0.00 0.00 39.33 40.75 2kmc h ASP 78 CO -0.03 0.94 -0.11 0.50 -2.88 0.00 0.00 179.24 177.66 2kmc h LYS 79 N 1.09 0.97 0.04 0.28 1.63 -1.74 -3.13 116.57 115.71 2kmc h LYS 79 Ca 0.24 -0.35 -0.25 0.00 -0.85 0.00 0.00 60.65 59.44 2kmc h LYS 79 Cb 0.25 -0.07 0.01 0.00 -0.60 0.00 0.00 32.23 31.83 2kmc h LYS 79 CO -0.01 1.02 -1.06 0.00 -3.45 0.00 0.00 179.45 175.95 2kmc n GLY 81 N 1.13 0.91 3.74 0.00 0.00 0.67 -5.08 105.19 106.55 2kmc n GLY 81 Ca -0.09 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.55 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 5.16 0.26 1.61 0.11 -1.04 -5.01 120.40 119.48 2kmc s VAL 82 Ca 0.00 0.91 0.01 0.00 -2.93 0.00 0.00 61.98 59.97 2kmc s VAL 82 Cb 0.00 -3.79 -0.01 0.00 -1.53 0.00 0.00 36.38 31.06 2kmc s VAL 82 CO 0.00 0.37 0.05 0.00 -3.33 0.00 0.00 175.10 172.20 2kmc n GLN 83 N 3.35 0.94 0.24 1.54 6.02 -1.26 -4.52 117.38 123.69 2kmc n GLN 83 Ca -0.09 -2.06 0.16 0.00 -0.01 0.00 0.00 57.00 55.01 2kmc n GLN 83 Cb 0.52 0.89 0.75 0.00 1.02 0.00 0.00 30.24 33.43 2kmc n GLN 83 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 2kmc h ALA 84 N 1.30 1.00 0.00 -1.58 0.00 -1.97 -1.84 119.26 116.18 2kmc h ALA 84 Ca -0.21 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.70 2kmc h ALA 84 Cb 0.72 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.51 2kmc h ALA 84 CO 0.34 0.00 0.00 -0.44 0.00 0.00 0.00 179.25 179.15 2kmc h ASP 85 N 0.00 0.00 -3.22 0.00 3.32 -1.95 -3.42 116.42 111.15 2kmc h ASP 85 Ca 0.00 0.00 -0.58 0.00 0.02 0.00 0.00 57.03 56.47 2kmc h ASP 85 Cb 0.29 0.00 -0.05 0.00 0.22 0.00 0.00 39.33 39.78 2kmc h ASP 85 CO 0.00 0.00 -0.08 0.00 -1.72 0.00 0.00 179.24 177.44 2kmc s ALA 86 N -3.13 3.57 -0.47 3.45 0.00 -0.69 -5.01 121.76 119.47 2kmc s ALA 86 Ca 0.10 -0.05 -0.28 0.00 0.00 0.00 0.00 51.96 51.73 2kmc s ALA 86 Cb 0.10 -2.62 0.01 0.00 0.00 0.00 0.00 23.12 20.62 2kmc s ALA 86 CO 0.62 0.30 1.46 1.21 0.00 0.00 0.00 175.76 179.34 2kmc s ASN 87 N -0.63 6.19 -0.16 0.00 2.47 -1.26 -4.89 114.94 116.66 2kmc s ASN 87 Ca 0.28 0.65 -0.01 0.00 0.42 0.00 0.00 52.86 54.20 2kmc s ASN 87 Cb -0.18 -2.54 -0.01 0.00 -1.45 0.00 0.00 41.25 37.07 2kmc s ASN 87 CO 0.16 -1.59 -0.10 -0.22 -3.72 0.00 0.00 177.10 171.63 2kmc s LEU 88 N 5.89 2.74 -0.11 3.21 2.96 -1.26 -2.73 118.68 129.38 2kmc s LEU 88 Ca 0.60 -0.37 -0.04 0.00 -0.22 0.00 0.00 54.13 54.10 2kmc s LEU 88 Cb -0.13 -1.65 -0.04 0.00 0.50 0.00 0.00 46.19 44.88 2kmc s LEU 88 CO 0.30 0.09 0.04 -0.22 -1.32 0.00 0.00 176.35 175.24 2kmc s LEU 89 N 0.80 3.78 -0.34 -0.68 2.96 0.43 -1.31 118.68 124.32 2kmc s LEU 89 Ca -0.04 0.19 -0.07 0.00 -0.22 0.00 0.00 54.13 53.99 2kmc s LEU 89 Cb -0.15 -1.90 0.04 0.00 0.50 0.00 0.00 46.19 44.68 2kmc s LEU 89 CO 0.01 0.34 0.12 0.12 -1.32 0.00 0.00 176.35 175.61 2kmc s PHE 90 N -0.62 3.26 -0.03 5.38 5.36 0.68 0.91 117.98 132.93 2kmc s PHE 90 Ca 0.11 -1.41 -0.04 0.00 -0.96 0.00 0.00 56.93 54.63 2kmc s PHE 90 Cb -0.12 -2.32 0.01 0.00 -0.34 0.00 0.00 43.02 40.25 2kmc s PHE 90 CO 0.02 -0.73 0.09 -0.08 -1.46 0.00 0.00 175.22 173.06 2kmc s THR 91 N 1.41 0.02 0.17 0.12 -1.32 -0.70 0.49 115.64 115.83 2kmc s THR 91 Ca -0.01 -0.17 -0.30 0.00 -1.21 0.00 0.00 61.69 60.00 2kmc s THR 91 Cb -0.20 -0.19 -0.08 0.00 -1.51 0.00 0.00 72.50 70.53 2kmc s THR 91 CO 0.03 -0.09 1.20 -2.16 -2.21 0.00 0.00 174.62 171.39 2kmc s PRO 92 N -0.26 4.48 -1.15 7.08 0.04 -1.26 -2.18 135.00 141.75 2kmc s PRO 92 Ca -0.03 1.87 -0.09 0.00 0.04 0.00 0.00 61.00 62.78 2kmc s PRO 92 Cb -0.02 -3.25 0.25 0.00 0.04 0.00 0.00 34.50 31.51 2kmc s PRO 92 CO 0.00 -0.11 1.31 0.00 0.04 0.00 0.00 177.00 178.25 2kmc n GLN 93 N 2.67 3.66 0.00 4.56 10.64 0.52 -4.86 117.38 134.57 2kmc n GLN 93 Ca 0.05 -4.26 0.00 0.00 -1.83 0.00 0.00 57.00 50.96 2kmc n GLN 93 Cb 0.45 -2.69 0.00 0.00 -0.86 0.00 0.00 30.24 27.14 2kmc n GLN 93 CO 0.00 0.00 0.00 0.72 -1.83 0.00 0.00 177.06 175.95 2kmc n HIS 94 N 3.27 0.00 -3.42 2.61 8.25 -1.26 -4.82 115.22 119.85 2kmc n HIS 94 Ca 0.29 0.00 -0.18 0.00 -0.26 0.00 0.00 57.72 57.57 2kmc n HIS 94 Cb 0.39 0.00 -0.10 0.00 1.12 0.00 0.00 29.99 31.39 2kmc n HIS 94 CO 0.00 0.00 0.00 0.21 0.64 0.00 0.00 176.34 177.19 2kmc s LYS 95 N 0.00 0.30 0.00 -0.41 2.47 -1.26 -5.11 119.74 115.72 2kmc s LYS 95 Ca 0.00 -0.09 0.00 0.00 -1.56 0.00 0.00 55.97 54.32 2kmc s LYS 95 Cb 0.00 -0.76 0.00 0.00 -1.46 0.00 0.00 37.83 35.61 2kmc s LYS 95 CO 0.00 -0.96 0.17 -1.33 0.16 0.00 0.00 175.35 173.39