#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 0.81 -0.12 -0.61 -4.36 -1.26 -5.14 121.20 110.52 2kmc s ILE -4 Ca 0.00 -1.39 0.01 0.00 -0.26 0.00 0.00 60.65 59.01 2kmc s ILE -4 Cb 0.00 -1.05 0.02 0.00 1.25 0.00 0.00 42.46 42.68 2kmc s ILE -4 CO 0.00 -0.45 -0.14 -0.62 0.24 0.00 0.00 174.94 173.96 2kmc s ASP -3 N -2.03 2.49 -0.44 4.36 2.15 -1.26 -5.08 116.67 116.85 2kmc s ASP -3 Ca -0.01 -0.44 -0.35 0.00 0.43 0.00 0.00 52.55 52.18 2kmc s ASP -3 Cb -0.06 -1.10 -0.13 0.00 -0.30 0.00 0.00 42.92 41.33 2kmc s ASP -3 CO 0.00 -0.01 2.26 -2.65 -0.17 0.00 0.00 175.17 174.60 2kmc n PRO -2 N 4.39 0.84 -4.04 4.34 -0.02 -1.26 -4.93 135.00 134.32 2kmc n PRO -2 Ca -0.18 0.20 -0.32 0.00 -2.02 0.00 0.00 63.50 61.18 2kmc n PRO -2 Cb 0.51 -2.34 -0.15 0.00 -0.02 0.00 0.00 33.50 31.49 2kmc n PRO -2 CO 0.00 0.00 0.00 0.12 1.98 0.00 0.00 175.50 177.60 2kmc s PHE -1 N 7.77 2.92 0.00 6.00 2.19 -1.26 -4.96 117.98 130.63 2kmc s PHE -1 Ca 1.12 -2.03 0.00 0.00 0.33 0.00 0.00 56.93 56.35 2kmc s PHE -1 Cb -0.91 -1.82 0.00 0.00 -1.31 0.00 0.00 43.02 38.98 2kmc s PHE -1 CO 0.49 -0.83 0.00 2.41 1.83 0.00 0.00 175.22 179.12 2kmc n THR 0 N 4.54 0.00 0.00 0.12 -1.04 -1.26 -5.03 114.28 111.60 2kmc n THR 0 Ca -0.14 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.87 2kmc n THR 0 Cb 0.44 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.95 2kmc n THR 0 CO 0.00 0.00 0.00 0.23 -0.64 0.00 0.00 175.07 174.66 2kmc n MET 1 N -1.40 0.00 -3.93 -2.82 2.81 -1.26 -4.50 117.12 106.01 2kmc n MET 1 Ca 0.00 0.00 -0.31 0.00 -1.81 0.00 0.00 57.70 55.58 2kmc n MET 1 Cb 0.00 0.00 -0.15 0.00 -0.71 0.00 0.00 33.22 32.36 2kmc n MET 1 CO 0.00 0.00 0.00 -1.17 1.51 0.00 0.00 175.97 176.31 2kmc s LEU 2 N 0.00 4.03 -0.21 4.03 1.98 -1.26 -5.06 118.68 122.19 2kmc s LEU 2 Ca 0.00 -2.07 0.00 0.00 -2.89 0.00 0.00 54.13 49.17 2kmc s LEU 2 Cb 0.00 -1.41 0.05 0.00 0.66 0.00 0.00 46.19 45.49 2kmc s LEU 2 CO 0.00 -0.38 -0.05 -0.55 -1.89 0.00 0.00 176.35 173.48 2kmc s SER 3 N 1.02 3.51 -0.17 3.68 0.15 -1.26 -5.11 113.70 115.52 2kmc s SER 3 Ca 0.11 -1.01 -0.18 0.00 0.70 0.00 0.00 55.95 55.58 2kmc s SER 3 Cb -0.19 -1.08 0.05 0.00 -1.71 0.00 0.00 66.02 63.09 2kmc s SER 3 CO -0.12 -0.22 0.49 -0.55 1.20 0.00 0.00 173.24 174.04 2kmc s SER 4 N 1.49 -0.50 0.00 5.45 0.15 -1.26 -5.02 113.70 114.01 2kmc s SER 4 Ca -0.04 0.92 0.20 0.00 0.70 0.00 0.00 55.95 57.74 2kmc s SER 4 Cb -0.18 0.94 0.56 0.00 -1.71 0.00 0.00 66.02 65.63 2kmc s SER 4 CO -0.07 -0.21 1.47 0.61 1.20 0.00 0.00 173.24 176.24 2kmc n GLY 5 N 2.61 1.93 3.65 9.45 0.00 -1.26 -4.94 105.19 116.62 2kmc n GLY 5 Ca -0.14 -0.69 -0.42 0.00 0.00 0.00 0.00 46.02 44.76 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 -1.08 6.29 -0.26 1.61 -1.08 -1.26 -4.86 116.67 116.03 2kmc s ASP 6 Ca 0.42 2.36 0.10 0.00 -0.52 0.00 0.00 52.55 54.91 2kmc s ASP 6 Cb 0.22 -2.53 0.47 0.00 -1.46 0.00 0.00 42.92 39.63 2kmc s ASP 6 CO 0.30 -1.22 1.37 0.18 0.52 0.00 0.00 175.17 176.31 2kmc n LEU 7 N 8.34 3.57 0.01 -1.34 4.77 -1.26 -4.66 117.00 126.43 2kmc n LEU 7 Ca 0.21 -3.82 0.01 0.00 -0.03 0.00 0.00 56.01 52.38 2kmc n LEU 7 Cb 0.42 -0.59 0.34 0.00 -2.33 0.00 0.00 43.42 41.26 2kmc n LEU 7 CO 0.66 1.31 1.00 0.74 -1.33 0.00 0.00 177.39 179.78 2kmc h THR 8 N 1.00 1.17 -1.92 -5.08 2.02 -2.03 -3.38 112.91 104.68 2kmc h THR 8 Ca 0.13 -0.60 -0.50 0.00 0.77 0.00 0.00 66.41 66.21 2kmc h THR 8 Cb 1.40 0.82 -0.06 0.00 -1.74 0.00 0.00 68.15 68.58 2kmc h THR 8 CO 0.24 0.21 1.19 -0.44 0.37 0.00 0.00 175.52 177.09 2kmc s SER 9 N -6.73 5.70 -1.30 4.18 0.01 -1.26 -4.91 113.70 109.40 2kmc s SER 9 Ca -0.08 -0.22 -0.16 0.00 1.31 0.00 0.00 55.95 56.81 2kmc s SER 9 Cb 0.16 -2.55 0.10 0.00 0.21 0.00 0.00 66.02 63.94 2kmc s SER 9 CO 0.75 -2.13 1.73 0.00 0.41 0.00 0.00 173.24 174.00 2kmc n ALA 10 N 11.25 4.05 -3.36 1.44 0.00 -1.26 -4.93 120.51 127.70 2kmc n ALA 10 Ca 0.17 -4.00 -0.35 0.00 0.00 0.00 0.00 53.44 49.26 2kmc n ALA 10 Cb 0.50 -3.40 -0.14 0.00 0.00 0.00 0.00 19.45 16.42 2kmc n ALA 10 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 2kmc s SER 11 N 3.44 4.53 0.05 0.00 0.15 -1.26 -3.95 113.70 116.67 2kmc s SER 11 Ca 0.49 -0.33 0.05 0.00 0.70 0.00 0.00 55.95 56.85 2kmc s SER 11 Cb 0.04 -1.79 -0.02 0.00 -1.71 0.00 0.00 66.02 62.54 2kmc s SER 11 CO 0.03 -0.01 -0.13 -1.66 1.20 0.00 0.00 173.24 172.67 2kmc s TRP 12 N 1.45 1.13 -0.20 3.44 1.48 0.67 -4.90 118.94 122.01 2kmc s TRP 12 Ca 0.05 -0.41 -0.21 0.00 -1.06 0.00 0.00 56.10 54.47 2kmc s TRP 12 Cb -0.14 -0.65 -0.02 0.00 -1.16 0.00 0.00 33.47 31.49 2kmc s TRP 12 CO -0.01 0.03 0.66 -1.83 -4.06 0.00 0.00 176.95 171.74 2kmc s GLU 13 N -1.44 4.20 -0.24 3.25 -1.05 -1.26 -0.73 118.70 121.44 2kmc s GLU 13 Ca -0.01 0.66 -0.04 0.00 -0.15 0.00 0.00 54.97 55.43 2kmc s GLU 13 Cb -0.09 -3.59 0.00 0.00 -0.44 0.00 0.00 34.13 30.01 2kmc s GLU 13 CO 0.02 -0.29 -0.02 -1.17 0.95 0.00 0.00 175.26 174.75 2kmc s LEU 14 N 2.06 3.14 -0.26 1.83 2.96 0.14 -4.89 118.68 123.66 2kmc s LEU 14 Ca 0.30 -0.55 -0.27 0.00 -0.22 0.00 0.00 54.13 53.39 2kmc s LEU 14 Cb -0.16 -1.75 0.01 0.00 0.50 0.00 0.00 46.19 44.79 2kmc s LEU 14 CO 0.10 -0.08 0.95 0.54 -1.32 0.00 0.00 176.35 176.54 2kmc s VAL 15 N 1.45 4.72 -0.23 1.68 0.11 -1.26 -0.84 120.40 126.02 2kmc s VAL 15 Ca 0.04 1.73 -0.07 0.00 -2.93 0.00 0.00 61.98 60.75 2kmc s VAL 15 Cb -0.15 -4.24 -0.03 0.00 -1.53 0.00 0.00 36.38 30.42 2kmc s VAL 15 CO -0.02 -0.20 0.06 -0.69 -3.33 0.00 0.00 175.10 170.91 2kmc s VAL 16 N 3.13 4.32 -0.44 2.04 1.01 0.31 -4.57 120.40 126.21 2kmc s VAL 16 Ca 0.40 -0.17 -0.28 0.00 0.00 0.00 0.00 61.98 61.93 2kmc s VAL 16 Cb -0.15 -3.00 0.03 0.00 0.00 0.00 0.00 36.38 33.26 2kmc s VAL 16 CO 0.09 0.37 1.06 -0.13 0.00 0.00 0.00 175.10 176.48 2kmc s ARG 17 N 1.33 3.73 -0.38 2.72 3.00 -0.31 -2.10 118.95 126.95 2kmc s ARG 17 Ca 0.05 0.53 -0.18 0.00 0.00 0.00 0.00 55.73 56.13 2kmc s ARG 17 Cb -0.15 -3.88 0.00 0.00 0.00 0.00 0.00 34.95 30.93 2kmc s ARG 17 CO 0.03 -1.24 0.48 0.08 0.00 0.00 0.00 175.30 174.65 2kmc s VAL 18 N 4.08 5.04 -0.22 3.52 1.01 0.13 0.80 120.40 134.77 2kmc s VAL 18 Ca 0.44 0.09 -0.14 0.00 0.00 0.00 0.00 61.98 62.37 2kmc s VAL 18 Cb -0.09 -3.98 -0.04 0.00 0.00 0.00 0.00 36.38 32.27 2kmc s VAL 18 CO 0.27 -0.28 0.30 -0.62 0.00 0.00 0.00 175.10 174.77 2kmc s ASP 19 N 1.79 6.31 -1.09 3.32 2.15 0.83 0.28 116.67 130.27 2kmc s ASP 19 Ca 0.16 0.36 -0.06 0.00 0.43 0.00 0.00 52.55 53.43 2kmc s ASP 19 Cb -0.16 -2.18 0.29 0.00 -0.30 0.00 0.00 42.92 40.57 2kmc s ASP 19 CO 0.14 -0.01 1.24 1.41 -0.17 0.00 0.00 175.17 177.77 2kmc n HIS 20 N 4.37 4.04 -4.17 -5.34 8.25 -1.09 -4.27 115.22 117.00 2kmc n HIS 20 Ca -0.11 -3.42 -0.35 0.00 -0.26 0.00 0.00 57.72 53.58 2kmc n HIS 20 Cb 0.51 -1.49 -0.05 0.00 1.12 0.00 0.00 29.99 30.09 2kmc n HIS 20 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 2kmc n ALA 21 N 2.10 -1.19 0.00 -1.41 0.00 -1.26 -4.57 120.51 114.18 2kmc n ALA 21 Ca 0.25 -0.11 0.00 0.00 0.00 0.00 0.00 53.44 53.58 2kmc n ALA 21 Cb 0.37 -2.62 0.00 0.00 0.00 0.00 0.00 19.45 17.19 2kmc n ALA 21 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 2kmc n ASN 22 N -2.40 0.00 0.00 0.00 0.23 -1.26 -5.03 115.26 106.79 2kmc n ASN 22 Ca 0.09 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 54.14 2kmc n ASN 22 Cb 0.47 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 38.17 2kmc n ASN 22 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 2kmc n GLY 23 N -0.16 1.79 0.15 4.83 0.00 -1.26 -4.71 105.19 105.82 2kmc n GLY 23 Ca 0.00 -0.20 0.01 0.00 0.00 0.00 0.00 46.02 45.83 2kmc n GLY 23 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 2kmc h GLU 24 N 0.00 0.00 -3.84 1.61 5.08 -1.96 -3.38 114.58 112.10 2kmc h GLU 24 Ca 0.00 0.00 -0.71 0.00 -1.00 0.00 0.00 59.36 57.65 2kmc h GLU 24 Cb 0.00 0.00 -0.34 0.00 0.50 0.00 0.00 28.75 28.91 2kmc h GLU 24 CO 0.00 0.57 -0.35 -0.65 -1.00 0.00 0.00 179.01 177.58 2kmc s GLN 25 N -3.42 2.57 -0.29 2.33 -0.21 -1.26 -5.04 119.66 114.34 2kmc s GLN 25 Ca 0.00 -2.33 -0.03 0.00 0.02 0.00 0.00 55.36 53.02 2kmc s GLN 25 Cb 0.11 -3.80 0.04 0.00 1.00 0.00 0.00 33.01 30.35 2kmc s GLN 25 CO 0.74 -1.17 0.01 -1.14 -2.12 0.00 0.00 175.29 171.60 2kmc s GLN 26 N 0.31 2.66 0.15 2.91 0.74 -1.26 -2.68 119.66 122.49 2kmc s GLN 26 Ca 0.14 -1.11 -0.21 0.00 0.05 0.00 0.00 55.36 54.23 2kmc s GLN 26 Cb -0.20 -3.19 -0.08 0.00 1.10 0.00 0.00 33.01 30.65 2kmc s GLN 26 CO -0.04 -0.54 0.68 0.99 -0.55 0.00 0.00 175.29 175.83 2kmc s THR 27 N 1.33 4.58 -0.41 -0.34 2.01 0.14 -4.81 115.64 118.15 2kmc s THR 27 Ca -0.02 1.36 -0.16 0.00 0.31 0.00 0.00 61.69 63.18 2kmc s THR 27 Cb -0.18 -3.95 0.02 0.00 0.01 0.00 0.00 72.50 68.39 2kmc s THR 27 CO -0.01 0.43 0.35 -0.70 -0.69 0.00 0.00 174.62 174.00 2kmc s GLU 28 N -1.41 3.08 -0.35 4.92 2.12 -1.26 0.20 118.70 125.99 2kmc s GLU 28 Ca 0.35 -0.87 -0.02 0.00 0.36 0.00 0.00 54.97 54.80 2kmc s GLU 28 Cb -0.20 -3.95 0.08 0.00 0.26 0.00 0.00 34.13 30.32 2kmc s GLU 28 CO 0.22 -0.75 0.10 0.42 -0.54 0.00 0.00 175.26 174.70 2kmc s ILE 29 N 1.87 3.06 -0.47 -3.70 -1.09 -0.89 -4.97 121.20 115.01 2kmc s ILE 29 Ca 0.08 -1.79 -0.18 0.00 -2.23 0.00 0.00 60.65 56.53 2kmc s ILE 29 Cb -0.18 -2.97 0.05 0.00 -1.58 0.00 0.00 42.46 37.78 2kmc s ILE 29 CO 0.11 -0.43 0.52 -0.89 -1.23 0.00 0.00 174.94 173.03 2kmc s THR 30 N 1.17 5.01 -0.05 2.92 2.01 -1.26 -0.53 115.64 124.92 2kmc s THR 30 Ca 0.03 -0.54 -0.04 0.00 0.31 0.00 0.00 61.69 61.45 2kmc s THR 30 Cb -0.21 -4.18 -0.04 0.00 0.01 0.00 0.00 72.50 68.08 2kmc s THR 30 CO -0.03 -0.63 0.15 -0.76 -0.69 0.00 0.00 174.62 172.65 2kmc s LEU 31 N 2.28 4.27 -0.47 4.42 1.43 -0.02 -4.83 118.68 125.75 2kmc s LEU 31 Ca 0.12 0.34 -0.20 0.00 -1.03 0.00 0.00 54.13 53.36 2kmc s LEU 31 Cb -0.19 -2.36 0.04 0.00 0.03 0.00 0.00 46.19 43.70 2kmc s LEU 31 CO 0.12 0.31 0.65 -0.60 0.23 0.00 0.00 176.35 177.06 2kmc s ARG 32 N -1.58 3.22 0.22 1.70 6.06 -1.26 0.23 118.95 127.53 2kmc s ARG 32 Ca 0.22 -0.55 0.04 0.00 -2.50 0.00 0.00 55.73 52.93 2kmc s ARG 32 Cb -0.12 -4.01 -0.05 0.00 0.06 0.00 0.00 34.95 30.83 2kmc s ARG 32 CO 0.13 -1.11 -0.02 0.14 -2.50 0.00 0.00 175.30 171.94 2kmc s VAL 33 N 2.81 1.06 0.17 7.11 -7.23 0.09 -4.89 120.40 119.52 2kmc s VAL 33 Ca 0.20 -2.04 0.07 0.00 -1.81 0.00 0.00 61.98 58.41 2kmc s VAL 33 Cb -0.16 -2.25 -0.04 0.00 0.56 0.00 0.00 36.38 34.49 2kmc s VAL 33 CO 0.16 -0.40 -0.15 -0.44 -0.31 0.00 0.00 175.10 173.96 2kmc s SER 34 N -3.28 2.44 0.61 4.85 0.01 -1.26 -0.24 113.70 116.84 2kmc s SER 34 Ca 0.26 -0.92 0.40 0.00 1.31 0.00 0.00 55.95 57.01 2kmc s SER 34 Cb 0.05 -0.12 2.12 0.00 0.21 0.00 0.00 66.02 68.28 2kmc s SER 34 CO 0.07 -0.13 2.23 1.23 0.41 0.00 0.00 173.24 177.06 2kmc h GLY 35 N 3.01 0.00 1.17 3.44 0.00 -1.96 -0.32 103.07 108.41 2kmc h GLY 35 Ca -0.40 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.93 2kmc h GLY 35 CO 0.56 0.00 -0.03 2.09 0.00 0.00 0.00 176.54 179.15 2kmc n ASP 36 N -2.99 0.19 -4.77 0.19 5.75 -1.26 -2.06 116.55 111.61 2kmc n ASP 36 Ca -0.02 -0.52 -0.40 0.00 -0.01 0.00 0.00 54.79 53.85 2kmc n ASP 36 Cb 0.11 -0.14 -0.06 0.00 -1.03 0.00 0.00 41.12 40.00 2kmc n ASP 36 CO 0.00 0.00 0.00 -0.22 -0.11 0.00 0.00 177.20 176.87 2kmc s LEU 37 N -2.39 4.58 0.28 -2.12 2.96 -0.13 -4.86 118.68 117.00 2kmc s LEU 37 Ca 0.33 1.66 -0.13 0.00 -0.22 0.00 0.00 54.13 55.77 2kmc s LEU 37 Cb 0.21 -3.33 -0.08 0.00 0.50 0.00 0.00 46.19 43.49 2kmc s LEU 37 CO 0.44 0.17 0.65 -1.38 -1.32 0.00 0.00 176.35 174.91 2kmc s HIS 38 N -0.97 3.41 0.26 5.38 -3.43 -1.26 -0.42 115.29 118.26 2kmc s HIS 38 Ca 0.37 1.06 -0.02 0.00 -0.80 0.00 0.00 55.06 55.68 2kmc s HIS 38 Cb -0.23 -2.41 0.48 0.00 -1.43 0.00 0.00 32.58 28.99 2kmc s HIS 38 CO 0.27 0.18 1.80 0.82 -2.00 0.00 0.00 174.74 175.81 2kmc h ILE 39 N 2.01 0.86 -0.24 -5.38 1.08 -0.45 -0.65 117.51 114.74 2kmc h ILE 39 Ca -0.47 -0.27 0.04 0.00 -0.39 0.00 0.00 64.86 63.77 2kmc h ILE 39 Cb 1.17 -0.01 -0.01 0.00 -3.07 0.00 0.00 36.82 34.90 2kmc h ILE 39 CO 0.67 0.15 0.17 1.23 -0.69 0.00 0.00 178.15 179.67 2kmc h GLY 40 N 0.79 0.16 1.11 5.37 0.00 -1.31 0.15 103.07 109.35 2kmc h GLY 40 Ca 0.45 -0.06 -0.21 0.00 0.00 0.00 0.00 47.33 47.51 2kmc h GLY 40 CO -0.29 0.05 -0.72 -1.33 0.00 0.00 0.00 176.54 174.25 2kmc h GLY 41 N 0.14 0.82 0.98 4.60 0.00 -1.34 -1.85 103.07 106.42 2kmc h GLY 41 Ca 0.11 -1.16 -0.01 0.00 0.00 0.00 0.00 47.33 46.27 2kmc h GLY 41 CO -0.02 1.03 0.28 -2.08 0.00 0.00 0.00 176.54 175.75 2kmc h VAL 42 N 0.46 1.16 -0.94 4.60 2.07 -1.01 0.20 116.25 122.79 2kmc h VAL 42 Ca -0.05 -0.40 0.01 0.00 0.82 0.00 0.00 66.70 67.08 2kmc h VAL 42 Cb 1.35 0.55 -0.05 0.00 -1.52 0.00 0.00 31.29 31.63 2kmc h VAL 42 CO 0.15 0.17 0.61 0.24 0.02 0.00 0.00 177.57 178.76 2kmc h MET 43 N 0.64 1.25 -0.20 1.57 2.86 -1.00 -1.11 114.93 118.94 2kmc h MET 43 Ca 0.17 -0.09 -0.13 0.00 -2.06 0.00 0.00 59.70 57.60 2kmc h MET 43 Cb 0.03 -0.28 0.00 0.00 0.06 0.00 0.00 31.60 31.41 2kmc h MET 43 CO -0.03 0.84 -0.37 1.25 1.06 0.00 0.00 176.91 179.66 2kmc h LEU 44 N 1.28 0.66 -1.85 1.22 5.85 -0.83 -3.08 115.31 118.57 2kmc h LEU 44 Ca 0.34 -0.54 -0.02 0.00 0.84 0.00 0.00 57.88 58.50 2kmc h LEU 44 Cb -0.12 -0.19 -0.00 0.00 0.37 0.00 0.00 40.66 40.71 2kmc h LEU 44 CO -0.07 1.08 -0.12 0.11 -0.34 0.00 0.00 178.44 179.10 2kmc h LYS 45 N 0.27 0.00 0.15 1.25 1.57 -0.27 0.12 116.57 119.66 2kmc h LYS 45 Ca 0.01 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.78 2kmc h LYS 45 Cb 0.96 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.27 2kmc h LYS 45 CO 0.08 0.12 -0.07 -0.07 -0.57 0.00 0.00 179.45 178.94 2kmc h LEU 46 N 0.00 -0.17 -0.66 2.94 3.38 -1.12 0.37 115.31 120.04 2kmc h LEU 46 Ca -0.00 -0.09 -0.10 0.00 0.09 0.00 0.00 57.88 57.78 2kmc h LEU 46 Cb 0.23 0.04 -0.02 0.00 0.09 0.00 0.00 40.66 41.00 2kmc h LEU 46 CO 0.02 -0.02 -0.06 0.58 0.09 0.00 0.00 178.44 179.04 2kmc h VAL 47 N -0.32 1.26 -0.62 1.22 2.07 -1.39 -1.79 116.25 116.68 2kmc h VAL 47 Ca -0.02 -1.19 -0.00 0.00 0.82 0.00 0.00 66.70 66.31 2kmc h VAL 47 Cb 0.25 0.91 -0.03 0.00 -1.52 0.00 0.00 31.29 30.90 2kmc h VAL 47 CO 0.03 0.42 0.38 -0.08 0.02 0.00 0.00 177.57 178.35 2kmc h GLU 48 N 0.88 0.83 -0.21 1.57 4.57 -0.63 0.37 114.58 121.97 2kmc h GLU 48 Ca 0.15 -0.07 -0.03 0.00 -1.18 0.00 0.00 59.36 58.23 2kmc h GLU 48 Cb 0.60 -0.18 -0.01 0.00 -0.16 0.00 0.00 28.75 29.01 2kmc h GLU 48 CO 0.04 0.59 0.00 0.37 -1.18 0.00 0.00 179.01 178.83 2kmc h GLN 49 N 0.84 0.36 -0.44 1.92 5.75 -0.09 -3.02 115.11 120.43 2kmc h GLN 49 Ca 0.22 -0.12 -0.10 0.00 -0.15 0.00 0.00 58.65 58.50 2kmc h GLN 49 Cb -0.04 -0.03 -0.02 0.00 1.07 0.00 0.00 27.48 28.46 2kmc h GLN 49 CO -0.04 0.56 -0.14 0.52 -2.65 0.00 0.00 178.83 177.08 2kmc h MET 50 N 0.13 0.81 -1.18 1.69 2.86 -1.13 -3.46 114.93 114.64 2kmc h MET 50 Ca 0.06 -0.29 -0.31 0.00 -2.06 0.00 0.00 59.70 57.10 2kmc h MET 50 Cb 0.39 -0.06 -0.09 0.00 0.06 0.00 0.00 31.60 31.91 2kmc h MET 50 CO 0.01 0.91 -0.32 -1.71 1.06 0.00 0.00 176.91 176.86 2kmc n ASN 51 N -4.15 -4.78 -4.58 1.22 5.15 0.13 -4.94 115.26 103.31 2kmc n ASN 51 Ca 0.01 0.26 -0.43 0.00 -0.60 0.00 0.00 54.58 53.82 2kmc n ASN 51 Cb 0.39 -3.72 -0.03 0.00 -0.53 0.00 0.00 39.78 35.88 2kmc n ASN 51 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 2kmc s ILE 52 N -2.63 4.34 -1.04 -1.44 1.01 -1.25 -4.96 121.20 115.21 2kmc s ILE 52 Ca 0.00 0.96 -0.20 0.00 0.00 0.00 0.00 60.65 61.41 2kmc s ILE 52 Cb 0.00 -4.52 0.09 0.00 0.01 0.00 0.00 42.46 38.04 2kmc s ILE 52 CO 0.00 -0.94 1.38 0.00 0.00 0.00 0.00 174.94 175.38 2kmc s ALA 53 N 4.11 3.13 0.49 9.38 0.00 -1.26 -4.94 121.76 132.66 2kmc s ALA 53 Ca 0.42 -2.62 0.02 0.00 0.00 0.00 0.00 51.96 49.78 2kmc s ALA 53 Cb -0.09 -4.35 -0.01 0.00 0.00 0.00 0.00 23.12 18.67 2kmc s ALA 53 CO 0.29 -3.29 0.06 -0.65 0.00 0.00 0.00 175.76 172.17 2kmc s GLN 54 N 3.81 2.13 -1.19 0.00 -1.52 -1.26 -5.05 119.66 116.58 2kmc s GLN 54 Ca 0.42 -2.36 -0.20 0.00 -1.95 0.00 0.00 55.36 51.27 2kmc s GLN 54 Cb -0.01 -1.14 0.05 0.00 -0.22 0.00 0.00 33.01 31.68 2kmc s GLN 54 CO -0.07 -0.46 1.67 -0.51 -0.25 0.00 0.00 175.29 175.68 2kmc s ASP 55 N -3.79 6.53 -1.37 5.90 1.11 -1.26 -4.85 116.67 118.93 2kmc s ASP 55 Ca 0.10 -2.01 -0.09 0.00 0.18 0.00 0.00 52.55 50.73 2kmc s ASP 55 Cb 0.01 -2.58 0.10 0.00 1.07 0.00 0.00 42.92 41.52 2kmc s ASP 55 CO 0.06 -1.49 2.26 0.79 1.18 0.00 0.00 175.17 177.98 2kmc n TRP 56 N 9.24 2.80 0.01 4.23 7.02 -1.26 -4.69 117.44 134.79 2kmc n TRP 56 Ca 0.43 -2.87 -0.13 0.00 -1.02 0.00 0.00 57.50 53.92 2kmc n TRP 56 Cb 0.48 -2.06 -0.10 0.00 -2.42 0.00 0.00 31.31 27.21 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 5.25 -0.05 0.00 -0.99 0.02 -2.05 -3.43 113.55 112.31 2kmc h SER 57 Ca 0.60 -0.45 0.00 0.00 -0.84 0.00 0.00 61.79 61.10 2kmc h SER 57 Cb 0.46 0.01 0.00 0.00 0.14 0.00 0.00 62.40 63.01 2kmc h SER 57 CO 1.63 0.44 0.00 -0.90 -1.14 0.00 0.00 176.83 176.86 2kmc n ASP 58 N -4.89 0.00 -1.82 3.07 5.75 -1.26 -5.11 116.55 112.29 2kmc n ASP 58 Ca -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.70 2kmc n ASP 58 Cb 0.25 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.34 2kmc n ASP 58 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 2kmc n TYR 59 N -0.80 -3.74 -3.58 2.11 0.18 -1.26 -4.94 117.16 105.12 2kmc n TYR 59 Ca 0.00 1.95 -0.11 0.00 1.88 0.00 0.00 57.90 61.62 2kmc n TYR 59 Cb 0.00 -2.95 -0.04 0.00 -0.38 0.00 0.00 39.34 35.97 2kmc n TYR 59 CO 0.00 0.00 0.00 0.00 -2.08 0.00 0.00 176.86 174.78 2kmc s ALA 60 N -1.87 -1.11 0.04 -3.48 0.00 -1.21 -4.82 121.76 109.32 2kmc s ALA 60 Ca 0.00 0.11 -0.14 0.00 0.00 0.00 0.00 51.96 51.93 2kmc s ALA 60 Cb 0.00 0.72 -0.06 0.00 0.00 0.00 0.00 23.12 23.78 2kmc s ALA 60 CO 0.00 -0.66 0.44 -1.17 0.00 0.00 0.00 175.76 174.37 2kmc s LEU 61 N -2.74 4.43 -0.13 0.00 2.96 -1.26 -2.87 118.68 119.08 2kmc s LEU 61 Ca 0.02 0.97 0.01 0.00 -0.22 0.00 0.00 54.13 54.91 2kmc s LEU 61 Cb 0.01 -2.79 0.02 0.00 0.50 0.00 0.00 46.19 43.92 2kmc s LEU 61 CO -0.12 0.26 -0.16 0.86 -1.32 0.00 0.00 176.35 175.87 2kmc s TRP 62 N -1.21 2.19 -0.44 5.38 -0.11 0.17 0.07 118.94 125.00 2kmc s TRP 62 Ca 0.28 -1.14 -0.23 0.00 1.22 0.00 0.00 56.10 56.24 2kmc s TRP 62 Cb -0.16 -1.57 0.02 0.00 -1.50 0.00 0.00 33.47 30.26 2kmc s TRP 62 CO 0.16 -0.59 0.75 -0.46 -4.62 0.00 0.00 176.95 172.19 2kmc s TRP 63 N 1.17 3.02 0.25 5.86 -0.11 -0.89 0.26 118.94 128.49 2kmc s TRP 63 Ca -0.02 0.15 -0.01 0.00 1.22 0.00 0.00 56.10 57.45 2kmc s TRP 63 Cb -0.14 -3.57 0.30 0.00 -1.50 0.00 0.00 33.47 28.55 2kmc s TRP 63 CO -0.06 -0.94 1.66 1.49 -4.62 0.00 0.00 176.95 174.49 2kmc h GLU 64 N 8.91 0.60 -0.07 5.86 4.81 -1.64 0.32 114.58 133.37 2kmc h GLU 64 Ca -0.25 -0.24 0.00 0.00 -0.13 0.00 0.00 59.36 58.74 2kmc h GLU 64 Cb 1.09 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 30.44 2kmc h GLU 64 CO 0.94 0.81 0.00 1.04 -0.73 0.00 0.00 179.01 181.07 2kmc n GLN 65 N -4.10 1.36 0.00 1.92 6.02 -1.24 -3.84 117.38 117.50 2kmc n GLN 65 Ca -0.00 -0.53 0.00 0.00 -0.01 0.00 0.00 57.00 56.45 2kmc n GLN 65 Cb 0.44 -1.37 0.00 0.00 1.02 0.00 0.00 30.24 30.33 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 -0.27 2.33 -2.52 -1.09 4.76 -0.99 -5.09 118.16 115.29 2kmc n LYS 66 Ca 0.16 0.00 -0.06 0.00 -2.87 0.00 0.00 58.31 55.54 2kmc n LYS 66 Cb 0.20 -0.81 0.01 0.00 -1.84 0.00 0.00 35.03 32.59 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 -1.46 -1.84 -3.59 1.97 1.74 0.11 -5.06 116.66 108.53 2kmc n ARG 67 Ca 0.00 1.75 -0.10 0.00 -0.77 0.00 0.00 57.85 58.73 2kmc n ARG 67 Cb 0.31 -4.66 -0.05 0.00 -1.02 0.00 0.00 32.46 27.03 2kmc n ARG 67 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 2kmc s TRP 69 N -0.87 3.30 -0.59 0.00 0.52 -1.26 -2.10 118.94 117.94 2kmc s TRP 69 Ca -0.01 0.44 -0.27 0.00 0.02 0.00 0.00 56.10 56.28 2kmc s TRP 69 Cb -0.01 -2.50 0.01 0.00 -1.15 0.00 0.00 33.47 29.81 2kmc s TRP 69 CO 0.00 -0.10 1.48 -0.51 0.02 0.00 0.00 176.95 177.84 2kmc s LEU 70 N 1.64 3.35 0.00 2.99 2.01 0.11 -4.71 118.68 124.07 2kmc s LEU 70 Ca 0.15 0.21 0.14 0.00 0.01 0.00 0.00 54.13 54.64 2kmc s LEU 70 Cb -0.15 -2.89 0.06 0.00 0.01 0.00 0.00 46.19 43.22 2kmc s LEU 70 CO 0.08 -1.85 0.87 0.18 1.01 0.00 0.00 176.35 176.64 2kmc n LEU 71 N 10.13 1.86 -3.21 1.79 4.77 -1.26 -4.04 117.00 127.05 2kmc n LEU 71 Ca 0.13 -0.90 -0.32 0.00 -0.03 0.00 0.00 56.01 54.89 2kmc n LEU 71 Cb 0.50 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.55 2kmc n LEU 71 CO 0.71 0.35 2.98 0.29 -1.33 0.00 0.00 177.39 180.38 2kmc n LYS 72 N 0.38 3.07 0.23 3.23 5.02 -1.26 -4.62 118.16 124.21 2kmc n LYS 72 Ca 0.07 -1.89 0.10 0.00 -2.02 0.00 0.00 58.31 54.57 2kmc n LYS 72 Cb 0.32 -2.64 0.56 0.00 -0.02 0.00 0.00 35.03 33.25 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 3.11 0.70 -0.03 -0.18 1.35 -1.93 -0.90 112.91 115.03 2kmc h THR 73 Ca 0.72 -0.91 0.00 0.00 -0.55 0.00 0.00 66.41 65.67 2kmc h THR 73 Cb 0.29 1.57 0.00 0.00 -1.73 0.00 0.00 68.15 68.28 2kmc h THR 73 CO 1.60 0.21 0.00 1.41 -0.25 0.00 0.00 175.52 178.49 2kmc n HIS 74 N -3.63 0.02 -3.47 4.73 8.25 -1.26 -0.99 115.22 118.87 2kmc n HIS 74 Ca -0.01 -0.01 -0.35 0.00 -0.26 0.00 0.00 57.72 57.08 2kmc n HIS 74 Cb 0.34 0.00 -0.06 0.00 1.12 0.00 0.00 29.99 31.40 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 -1.98 3.62 0.71 4.41 0.52 -0.34 -4.90 118.94 120.98 2kmc s TRP 75 Ca 0.38 0.94 -0.07 0.00 0.02 0.00 0.00 56.10 57.36 2kmc s TRP 75 Cb 0.21 -2.27 0.06 0.00 -1.15 0.00 0.00 33.47 30.32 2kmc s TRP 75 CO 0.33 0.50 1.03 0.95 0.02 0.00 0.00 176.95 179.78 2kmc s THR 76 N -1.37 2.31 0.13 2.01 -4.23 -1.26 -0.18 115.64 113.04 2kmc s THR 76 Ca 0.33 -0.22 -0.19 0.00 -1.18 0.00 0.00 61.69 60.43 2kmc s THR 76 Cb -0.15 -3.02 -0.05 0.00 1.34 0.00 0.00 72.50 70.62 2kmc s THR 76 CO 0.18 -0.02 1.74 -0.07 -0.54 0.00 0.00 174.62 175.91 2kmc h LEU 77 N -0.63 0.05 -0.95 4.79 4.07 -0.15 -0.47 115.31 122.02 2kmc h LEU 77 Ca -0.45 0.03 -0.11 0.00 0.08 0.00 0.00 57.88 57.43 2kmc h LEU 77 Cb 1.31 0.03 -0.02 0.00 1.08 0.00 0.00 40.66 43.06 2kmc h LEU 77 CO 0.61 0.06 -0.53 0.44 -1.08 0.00 0.00 178.44 177.94 2kmc h ASP 78 N 0.14 0.00 -0.65 -0.43 3.32 -1.67 0.72 116.42 117.86 2kmc h ASP 78 Ca 0.09 -0.00 -0.06 0.00 0.02 0.00 0.00 57.03 57.08 2kmc h ASP 78 Cb 0.07 -0.00 -0.03 0.00 0.22 0.00 0.00 39.33 39.59 2kmc h ASP 78 CO -0.10 0.53 0.16 0.50 -1.72 0.00 0.00 179.24 178.60 2kmc h LYS 79 N 0.00 1.04 0.06 3.56 1.63 -1.62 -2.86 116.57 118.38 2kmc h LYS 79 Ca -0.01 -0.25 -0.24 0.00 -0.85 0.00 0.00 60.65 59.31 2kmc h LYS 79 Cb 0.93 -0.14 -0.01 0.00 -0.60 0.00 0.00 32.23 32.42 2kmc h LYS 79 CO 0.07 0.93 -1.10 0.00 -3.45 0.00 0.00 179.45 175.91 2kmc n GLY 81 N 1.34 0.96 3.58 0.00 0.00 0.17 -5.07 105.19 106.17 2kmc n GLY 81 Ca -0.05 -0.07 -0.39 0.00 0.00 0.00 0.00 46.02 45.50 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 5.21 0.17 1.61 0.11 -0.73 -5.00 120.40 119.77 2kmc s VAL 82 Ca 0.00 0.30 0.02 0.00 -2.93 0.00 0.00 61.98 59.37 2kmc s VAL 82 Cb 0.00 -3.69 0.02 0.00 -1.53 0.00 0.00 36.38 31.18 2kmc s VAL 82 CO 0.00 0.11 0.17 0.00 -3.33 0.00 0.00 175.10 172.05 2kmc n GLN 83 N 5.27 1.10 0.14 1.54 10.64 -1.26 -4.54 117.38 130.26 2kmc n GLN 83 Ca -0.10 -1.02 -0.01 0.00 -1.83 0.00 0.00 57.00 54.03 2kmc n GLN 83 Cb 0.51 0.04 0.19 0.00 -0.86 0.00 0.00 30.24 30.12 2kmc n GLN 83 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 2kmc h ALA 84 N 0.59 1.02 -0.57 2.61 0.00 -1.96 -3.11 119.26 117.84 2kmc h ALA 84 Ca -0.10 -0.53 -0.45 0.00 0.00 0.00 0.00 54.91 53.83 2kmc h ALA 84 Cb 0.39 -0.09 -0.17 0.00 0.00 0.00 0.00 17.79 17.91 2kmc h ALA 84 CO 0.15 0.73 0.47 -3.47 0.00 0.00 0.00 179.25 177.13 2kmc n ASP 85 N -3.85 6.63 -3.94 0.00 2.03 -1.26 -4.79 116.55 111.37 2kmc n ASP 85 Ca -0.01 -3.23 -0.23 0.00 0.52 0.00 0.00 54.79 51.84 2kmc n ASP 85 Cb 0.59 -1.13 -0.17 0.00 -0.72 0.00 0.00 41.12 39.69 2kmc n ASP 85 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2kmc s ALA 86 N -2.04 1.00 -0.27 -1.67 0.00 -1.18 -5.09 121.76 112.51 2kmc s ALA 86 Ca 0.48 -0.27 -0.28 0.00 0.00 0.00 0.00 51.96 51.88 2kmc s ALA 86 Cb 0.34 -0.58 -0.03 0.00 0.00 0.00 0.00 23.12 22.85 2kmc s ALA 86 CO -0.12 -0.06 1.93 -0.80 0.00 0.00 0.00 175.76 176.71 2kmc s ASN 87 N 1.01 5.82 -0.11 0.00 -0.87 -1.26 -4.92 114.94 114.61 2kmc s ASN 87 Ca -0.09 1.59 0.02 0.00 -1.57 0.00 0.00 52.86 52.81 2kmc s ASN 87 Cb -0.14 -2.52 0.01 0.00 -0.02 0.00 0.00 41.25 38.57 2kmc s ASN 87 CO -0.00 -1.72 -0.18 -0.22 -2.57 0.00 0.00 177.10 172.41 2kmc s LEU 88 N 7.09 1.85 0.09 0.60 2.96 -1.26 -1.60 118.68 128.42 2kmc s LEU 88 Ca 0.86 -0.47 0.08 0.00 -0.22 0.00 0.00 54.13 54.39 2kmc s LEU 88 Cb -0.27 -1.18 -0.04 0.00 0.50 0.00 0.00 46.19 45.21 2kmc s LEU 88 CO 0.34 0.06 -0.16 -0.22 -1.32 0.00 0.00 176.35 175.05 2kmc s LEU 89 N 0.77 2.75 -0.23 -0.68 2.96 0.14 -1.17 118.68 123.23 2kmc s LEU 89 Ca -0.11 -0.48 0.01 0.00 -0.22 0.00 0.00 54.13 53.33 2kmc s LEU 89 Cb -0.16 -1.60 0.06 0.00 0.50 0.00 0.00 46.19 44.99 2kmc s LEU 89 CO 0.01 0.20 -0.06 0.12 -1.32 0.00 0.00 176.35 175.31 2kmc s PHE 90 N -1.09 2.32 -0.02 5.38 5.36 0.24 0.43 117.98 130.59 2kmc s PHE 90 Ca 0.18 -1.67 -0.02 0.00 -0.96 0.00 0.00 56.93 54.45 2kmc s PHE 90 Cb -0.11 -1.55 0.00 0.00 -0.34 0.00 0.00 43.02 41.02 2kmc s PHE 90 CO 0.09 -0.76 0.05 -0.08 -1.46 0.00 0.00 175.22 173.07 2kmc s THR 91 N 1.42 0.00 0.20 0.12 -1.32 -1.14 -0.12 115.64 114.81 2kmc s THR 91 Ca -0.05 -0.03 -0.31 0.00 -1.21 0.00 0.00 61.69 60.10 2kmc s THR 91 Cb -0.18 -0.09 -0.10 0.00 -1.51 0.00 0.00 72.50 70.62 2kmc s THR 91 CO -0.07 -0.01 1.47 -2.16 -2.21 0.00 0.00 174.62 171.64 2kmc s PRO 92 N -0.02 4.26 -0.05 7.08 0.04 -1.26 -3.31 135.00 141.74 2kmc s PRO 92 Ca -0.00 2.27 0.00 0.00 0.04 0.00 0.00 61.00 63.31 2kmc s PRO 92 Cb -0.01 -3.15 0.07 0.00 0.04 0.00 0.00 34.50 31.46 2kmc s PRO 92 CO 0.00 -0.47 1.22 0.00 0.04 0.00 0.00 177.00 177.79 2kmc n GLN 93 N 3.12 1.14 -1.05 4.56 10.64 -1.26 -4.57 117.38 129.96 2kmc n GLN 93 Ca 0.10 -0.34 -0.20 0.00 -1.83 0.00 0.00 57.00 54.73 2kmc n GLN 93 Cb 0.40 -1.13 -0.12 0.00 -0.86 0.00 0.00 30.24 28.53 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 0.44 0.75 -1.46 2.61 -0.00 -1.26 -4.20 115.22 112.10 2kmc n HIS 94 Ca 0.07 -1.94 0.04 0.00 0.46 0.00 0.00 57.72 56.34 2kmc n HIS 94 Cb 0.62 -1.83 0.20 0.00 -0.12 0.00 0.00 29.99 28.85 2kmc n HIS 94 CO 0.00 0.00 0.00 1.17 0.46 0.00 0.00 176.34 177.97 2kmc n LYS 95 N 2.88 1.68 0.00 1.57 3.00 -1.26 -5.15 118.16 120.89 2kmc n LYS 95 Ca 0.52 -3.16 0.00 0.00 -0.00 0.00 0.00 58.31 55.68 2kmc n LYS 95 Cb 0.67 -1.67 0.00 0.00 0.00 0.00 0.00 35.03 34.03 2kmc n LYS 95 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 177.40 177.28