#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 5.48 -0.09 -0.61 1.10 -1.26 -5.04 121.20 120.78 2kmc s ILE -4 Ca 0.00 -2.22 -0.01 0.00 -0.51 0.00 0.00 60.65 57.91 2kmc s ILE -4 Cb 0.00 -4.47 -0.03 0.00 0.15 0.00 0.00 42.46 38.11 2kmc s ILE -4 CO 0.00 -1.03 -0.03 -1.81 -2.11 0.00 0.00 174.94 169.96 2kmc s ASP -3 N 2.53 4.99 -0.64 4.50 1.01 -1.26 -5.06 116.67 122.74 2kmc s ASP -3 Ca 0.16 0.06 -0.28 0.00 0.71 0.00 0.00 52.55 53.20 2kmc s ASP -3 Cb -0.13 -1.41 0.03 0.00 1.01 0.00 0.00 42.92 42.41 2kmc s ASP -3 CO -0.07 0.35 1.29 -2.16 0.21 0.00 0.00 175.17 174.79 2kmc s PRO -2 N -0.69 3.32 -0.01 8.23 0.05 -1.26 -4.75 135.00 139.89 2kmc s PRO -2 Ca 0.11 0.09 0.09 0.00 0.05 0.00 0.00 61.00 61.33 2kmc s PRO -2 Cb -0.12 -4.11 -0.11 0.00 0.05 0.00 0.00 34.50 30.21 2kmc s PRO -2 CO 0.02 -1.95 0.29 1.19 0.05 0.00 0.00 177.00 176.60 2kmc n PHE -1 N 9.15 0.00 0.06 0.56 3.72 -1.26 -4.68 117.46 125.01 2kmc n PHE -1 Ca 0.07 0.00 -0.13 0.00 -0.05 0.00 0.00 57.45 57.34 2kmc n PHE -1 Cb 0.49 -0.09 -0.09 0.00 -0.94 0.00 0.00 39.48 38.86 2kmc n PHE -1 CO 0.00 0.00 0.00 1.15 -0.05 0.00 0.00 176.76 177.86 2kmc h THR 0 N 0.00 1.05 -3.32 4.37 2.02 -2.05 -3.42 112.91 111.56 2kmc h THR 0 Ca 0.00 -0.69 -0.63 0.00 0.77 0.00 0.00 66.41 65.86 2kmc h THR 0 Cb 0.29 1.48 -0.20 0.00 -1.74 0.00 0.00 68.15 67.98 2kmc h THR 0 CO 0.00 0.16 -0.64 -0.32 0.37 0.00 0.00 175.52 175.10 2kmc s MET 1 N -4.85 3.75 -0.41 6.66 -2.45 -1.26 -5.07 119.30 115.66 2kmc s MET 1 Ca -0.15 -0.47 0.03 0.00 -1.25 0.00 0.00 55.69 53.85 2kmc s MET 1 Cb 0.03 -3.02 0.11 0.00 1.25 0.00 0.00 34.83 33.20 2kmc s MET 1 CO 0.63 0.22 0.15 -1.17 1.05 0.00 0.00 175.02 175.90 2kmc s LEU 2 N 0.45 4.74 -0.26 4.11 2.96 -1.26 -4.97 118.68 124.44 2kmc s LEU 2 Ca -0.02 -2.41 0.01 0.00 -0.22 0.00 0.00 54.13 51.50 2kmc s LEU 2 Cb -0.14 -1.67 0.07 0.00 0.50 0.00 0.00 46.19 44.95 2kmc s LEU 2 CO 0.02 -0.36 -0.01 -0.44 -1.32 0.00 0.00 176.35 174.23 2kmc s SER 3 N 0.70 4.02 -0.02 3.68 0.01 -1.26 -4.93 113.70 115.91 2kmc s SER 3 Ca 0.13 -1.40 0.03 0.00 1.31 0.00 0.00 55.95 56.01 2kmc s SER 3 Cb -0.21 -1.20 0.04 0.00 0.21 0.00 0.00 66.02 64.85 2kmc s SER 3 CO -0.05 -0.29 0.90 -1.20 0.41 0.00 0.00 173.24 173.01 2kmc n SER 4 N 4.63 1.46 0.00 2.44 7.64 -1.26 -5.02 113.62 123.52 2kmc n SER 4 Ca -0.08 -1.91 0.00 0.00 1.01 0.00 0.00 58.87 57.89 2kmc n SER 4 Cb 0.43 -0.07 0.00 0.00 -1.01 0.00 0.00 64.21 63.56 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 -0.48 0.67 3.58 0.23 0.00 -1.26 -5.03 105.19 102.90 2kmc n GLY 5 Ca 0.02 -0.64 -0.42 0.00 0.00 0.00 0.00 46.02 44.98 2kmc n GLY 5 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2kmc s ASP 6 N 0.00 6.22 -0.06 1.61 1.11 -1.26 -4.95 116.67 119.34 2kmc s ASP 6 Ca 0.00 0.37 -0.29 0.00 0.18 0.00 0.00 52.55 52.81 2kmc s ASP 6 Cb 0.00 -2.55 -0.07 0.00 1.07 0.00 0.00 42.92 41.38 2kmc s ASP 6 CO 0.00 -1.62 1.89 -0.76 1.18 0.00 0.00 175.17 175.86 2kmc s LEU 7 N 5.77 4.17 -0.11 1.23 1.43 -1.26 -4.97 118.68 124.94 2kmc s LEU 7 Ca 0.53 2.30 -0.01 0.00 -1.03 0.00 0.00 54.13 55.92 2kmc s LEU 7 Cb -0.11 -3.53 0.03 0.00 0.03 0.00 0.00 46.19 42.62 2kmc s LEU 7 CO 0.27 -1.20 -0.03 -0.89 0.23 0.00 0.00 176.35 174.72 2kmc s THR 8 N 5.11 0.71 0.03 5.49 2.01 -1.26 -5.14 115.64 122.58 2kmc s THR 8 Ca 0.85 -0.17 0.01 0.00 0.31 0.00 0.00 61.69 62.68 2kmc s THR 8 Cb -0.37 -0.85 -0.02 0.00 0.01 0.00 0.00 72.50 71.28 2kmc s THR 8 CO 0.36 0.24 -0.04 -0.55 -0.69 0.00 0.00 174.62 173.94 2kmc s SER 9 N 1.83 0.44 -1.56 3.53 0.15 -1.26 -4.85 113.70 111.99 2kmc s SER 9 Ca 0.04 -0.55 -0.04 0.00 0.70 0.00 0.00 55.95 56.10 2kmc s SER 9 Cb -0.13 0.09 0.01 0.00 -1.71 0.00 0.00 66.02 64.28 2kmc s SER 9 CO -0.07 -0.29 0.51 0.00 1.20 0.00 0.00 173.24 174.59 2kmc n ALA 10 N 1.46 -0.93 -2.83 5.45 0.00 -1.26 -4.67 120.51 117.72 2kmc n ALA 10 Ca -0.23 0.25 -0.33 0.00 0.00 0.00 0.00 53.44 53.13 2kmc n ALA 10 Cb 0.55 -3.53 -0.06 0.00 0.00 0.00 0.00 19.45 16.41 2kmc n ALA 10 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 2kmc s SER 11 N -2.60 5.98 0.22 0.00 0.01 -1.26 -3.88 113.70 112.16 2kmc s SER 11 Ca 0.27 0.24 0.06 0.00 1.31 0.00 0.00 55.95 57.83 2kmc s SER 11 Cb -0.12 -1.80 -0.05 0.00 0.21 0.00 0.00 66.02 64.26 2kmc s SER 11 CO 0.33 0.28 -0.09 -1.66 0.41 0.00 0.00 173.24 172.51 2kmc s TRP 12 N -1.23 1.66 -0.43 2.43 1.48 -0.08 -4.87 118.94 117.90 2kmc s TRP 12 Ca 0.24 -0.69 -0.19 0.00 -1.06 0.00 0.00 56.10 54.40 2kmc s TRP 12 Cb -0.12 -0.86 0.02 0.00 -1.16 0.00 0.00 33.47 31.35 2kmc s TRP 12 CO 0.15 0.23 0.55 -1.83 -4.06 0.00 0.00 176.95 171.98 2kmc s GLU 13 N -3.72 3.18 -0.36 3.25 -1.05 -1.26 -1.17 118.70 117.58 2kmc s GLU 13 Ca 0.24 -0.58 -0.13 0.00 -0.15 0.00 0.00 54.97 54.35 2kmc s GLU 13 Cb 0.02 -3.97 -0.00 0.00 -0.44 0.00 0.00 34.13 29.74 2kmc s GLU 13 CO 0.07 -0.95 0.25 -1.17 0.95 0.00 0.00 175.26 174.41 2kmc s LEU 14 N 2.50 4.65 -0.35 1.83 1.98 0.48 -4.80 118.68 124.97 2kmc s LEU 14 Ca 0.17 -0.59 -0.28 0.00 -2.89 0.00 0.00 54.13 50.55 2kmc s LEU 14 Cb -0.16 -2.13 0.02 0.00 0.66 0.00 0.00 46.19 44.58 2kmc s LEU 14 CO 0.16 -0.30 1.01 0.54 -1.89 0.00 0.00 176.35 175.87 2kmc s VAL 15 N 1.69 4.53 -0.28 1.68 0.11 -1.26 -0.15 120.40 126.72 2kmc s VAL 15 Ca 0.05 1.48 -0.07 0.00 -2.93 0.00 0.00 61.98 60.51 2kmc s VAL 15 Cb -0.18 -4.38 -0.01 0.00 -1.53 0.00 0.00 36.38 30.28 2kmc s VAL 15 CO 0.10 -0.52 0.08 -0.69 -3.33 0.00 0.00 175.10 170.74 2kmc s VAL 16 N 3.60 4.16 -0.43 2.04 1.01 0.12 -4.51 120.40 126.40 2kmc s VAL 16 Ca 0.42 -0.47 -0.25 0.00 0.00 0.00 0.00 61.98 61.68 2kmc s VAL 16 Cb -0.12 -3.07 0.02 0.00 0.00 0.00 0.00 36.38 33.22 2kmc s VAL 16 CO 0.17 0.18 0.90 -0.13 0.00 0.00 0.00 175.10 176.22 2kmc s ARG 17 N 1.56 3.63 -0.35 2.72 0.52 -1.02 -0.82 118.95 125.19 2kmc s ARG 17 Ca 0.04 0.27 -0.24 0.00 -0.52 0.00 0.00 55.73 55.28 2kmc s ARG 17 Cb -0.16 -3.88 0.01 0.00 0.52 0.00 0.00 34.95 31.43 2kmc s ARG 17 CO 0.03 -1.10 0.84 0.08 0.02 0.00 0.00 175.30 175.17 2kmc s VAL 18 N 3.59 4.69 -0.51 3.52 1.01 0.20 -0.04 120.40 132.87 2kmc s VAL 18 Ca 0.36 1.08 -0.18 0.00 0.00 0.00 0.00 61.98 63.25 2kmc s VAL 18 Cb -0.11 -4.24 0.07 0.00 0.00 0.00 0.00 36.38 32.09 2kmc s VAL 18 CO 0.23 -0.43 0.57 -0.62 0.00 0.00 0.00 175.10 174.85 2kmc s ASP 19 N 1.80 6.20 -0.86 3.32 -1.08 0.17 -0.48 116.67 125.74 2kmc s ASP 19 Ca 0.34 -1.09 -0.25 0.00 -0.52 0.00 0.00 52.55 51.03 2kmc s ASP 19 Cb -0.13 -2.26 -0.00 0.00 -1.46 0.00 0.00 42.92 39.07 2kmc s ASP 19 CO 0.16 -0.85 1.69 -1.00 0.52 0.00 0.00 175.17 175.70 2kmc s HIS 20 N 2.35 2.05 0.15 -5.34 3.76 -0.45 -4.41 115.29 113.39 2kmc s HIS 20 Ca 0.12 0.15 -0.34 0.00 -0.15 0.00 0.00 55.06 54.83 2kmc s HIS 20 Cb -0.21 -4.32 -0.15 0.00 1.11 0.00 0.00 32.58 29.00 2kmc s HIS 20 CO 0.10 -1.96 1.38 0.00 -0.85 0.00 0.00 174.74 173.41 2kmc n ALA 21 N 11.65 0.02 -0.10 -1.40 0.00 -1.26 -0.36 120.51 129.05 2kmc n ALA 21 Ca 0.29 0.47 0.00 0.00 0.00 0.00 0.00 53.44 54.20 2kmc n ALA 21 Cb 0.49 -2.17 0.00 0.00 0.00 0.00 0.00 19.45 17.77 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 2.60 0.00 -0.02 0.00 3.02 -1.26 -4.67 115.26 114.92 2kmc n ASN 22 Ca 0.16 0.00 0.05 0.00 -0.03 0.00 0.00 54.58 54.76 2kmc n ASN 22 Cb 0.25 -0.27 -0.15 0.00 -0.61 0.00 0.00 39.78 38.99 2kmc n ASN 22 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2kmc n GLY 23 N -2.00 -1.03 3.58 7.41 0.00 0.51 -4.98 105.19 108.68 2kmc n GLY 23 Ca 0.00 -0.44 0.00 0.00 0.00 0.00 0.00 46.02 45.58 2kmc n GLY 23 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2kmc n GLU 24 N -2.44 0.00 -2.90 1.61 1.02 -0.56 -4.96 120.64 112.42 2kmc n GLU 24 Ca -0.11 0.00 -0.41 0.00 -0.02 0.00 0.00 57.16 56.62 2kmc n GLU 24 Cb 0.73 -2.36 -0.04 0.00 -0.02 0.00 0.00 31.44 29.75 2kmc n GLU 24 CO 0.00 0.00 0.00 -1.14 1.18 0.00 0.00 177.13 177.17 2kmc s GLN 25 N -0.03 4.35 -0.19 3.49 0.74 -1.26 -4.87 119.66 121.89 2kmc s GLN 25 Ca 0.00 1.04 -0.05 0.00 0.05 0.00 0.00 55.36 56.40 2kmc s GLN 25 Cb 0.00 -3.54 -0.03 0.00 1.10 0.00 0.00 33.01 30.55 2kmc s GLN 25 CO 0.00 -0.22 -0.01 -0.65 -0.55 0.00 0.00 175.29 173.86 2kmc s GLN 26 N 1.76 3.65 -0.11 1.67 -0.21 -1.25 -1.34 119.66 123.83 2kmc s GLN 26 Ca 0.40 -0.51 -0.04 0.00 0.02 0.00 0.00 55.36 55.22 2kmc s GLN 26 Cb -0.17 -3.04 -0.04 0.00 1.00 0.00 0.00 33.01 30.76 2kmc s GLN 26 CO 0.15 0.09 0.06 0.99 -2.12 0.00 0.00 175.29 174.46 2kmc s THR 27 N 0.80 4.79 -0.53 -0.19 2.01 0.37 -4.85 115.64 118.05 2kmc s THR 27 Ca 0.00 -0.06 -0.18 0.00 0.31 0.00 0.00 61.69 61.76 2kmc s THR 27 Cb -0.14 -3.06 0.08 0.00 0.01 0.00 0.00 72.50 69.40 2kmc s THR 27 CO 0.02 0.60 0.57 -1.61 -0.69 0.00 0.00 174.62 173.51 2kmc s GLU 28 N -0.84 3.05 -0.42 4.92 8.01 -1.26 0.61 118.70 132.76 2kmc s GLU 28 Ca 0.13 -1.25 -0.10 0.00 0.01 0.00 0.00 54.97 53.77 2kmc s GLU 28 Cb -0.12 -4.18 0.08 0.00 -4.31 0.00 0.00 34.13 25.60 2kmc s GLU 28 CO 0.03 -1.28 0.27 0.42 0.01 0.00 0.00 175.26 174.71 2kmc s ILE 29 N 2.25 4.30 -0.59 -1.63 -1.09 0.00 -4.91 121.20 119.54 2kmc s ILE 29 Ca 0.10 -1.37 -0.23 0.00 -2.23 0.00 0.00 60.65 56.91 2kmc s ILE 29 Cb -0.23 -3.63 0.05 0.00 -1.58 0.00 0.00 42.46 37.07 2kmc s ILE 29 CO 0.08 -0.51 0.93 -0.89 -1.23 0.00 0.00 174.94 173.31 2kmc s THR 30 N 1.44 4.40 -0.10 2.92 2.01 -1.26 0.16 115.64 125.21 2kmc s THR 30 Ca 0.03 -0.01 -0.10 0.00 0.31 0.00 0.00 61.69 61.92 2kmc s THR 30 Cb -0.23 -4.57 -0.05 0.00 0.01 0.00 0.00 72.50 67.66 2kmc s THR 30 CO 0.02 -1.22 0.24 -0.76 -0.69 0.00 0.00 174.62 172.22 2kmc s LEU 31 N 3.90 4.37 -0.47 4.42 1.43 0.78 -4.86 118.68 128.25 2kmc s LEU 31 Ca 0.26 0.59 -0.20 0.00 -1.03 0.00 0.00 54.13 53.75 2kmc s LEU 31 Cb -0.15 -2.26 0.04 0.00 0.03 0.00 0.00 46.19 43.85 2kmc s LEU 31 CO 0.15 0.32 0.64 -0.60 0.23 0.00 0.00 176.35 177.09 2kmc s ARG 32 N -0.68 3.22 0.06 1.70 3.52 -1.26 -0.39 118.95 125.12 2kmc s ARG 32 Ca 0.17 -0.56 0.07 0.00 -0.13 0.00 0.00 55.73 55.28 2kmc s ARG 32 Cb -0.13 -4.01 -0.03 0.00 -1.56 0.00 0.00 34.95 29.22 2kmc s ARG 32 CO 0.06 -1.10 -0.18 0.14 -0.81 0.00 0.00 175.30 173.41 2kmc s VAL 33 N 2.79 1.47 0.42 7.11 -7.23 -0.32 -4.90 120.40 119.74 2kmc s VAL 33 Ca 0.20 -1.27 -0.03 0.00 -1.81 0.00 0.00 61.98 59.07 2kmc s VAL 33 Cb -0.16 -1.32 -0.04 0.00 0.56 0.00 0.00 36.38 35.42 2kmc s VAL 33 CO 0.16 0.01 0.69 -0.44 -0.31 0.00 0.00 175.10 175.22 2kmc s SER 34 N -1.47 6.28 0.35 4.85 0.01 -1.26 -0.91 113.70 121.55 2kmc s SER 34 Ca 0.04 0.74 0.18 0.00 1.31 0.00 0.00 55.95 58.22 2kmc s SER 34 Cb -0.09 -2.16 0.53 0.00 0.21 0.00 0.00 66.02 64.51 2kmc s SER 34 CO 0.02 -0.46 1.66 1.23 0.41 0.00 0.00 173.24 176.11 2kmc h GLY 35 N 0.47 0.00 0.76 3.44 0.00 -1.83 -2.69 103.07 103.21 2kmc h GLY 35 Ca -0.48 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.85 2kmc h GLY 35 CO 0.62 0.00 -0.01 1.34 0.00 0.00 0.00 176.54 178.48 2kmc n ASP 36 N -3.46 0.35 -4.72 0.19 2.03 -1.26 -1.77 116.55 107.92 2kmc n ASP 36 Ca 0.00 -0.97 -0.42 0.00 0.52 0.00 0.00 54.79 53.93 2kmc n ASP 36 Cb 0.57 -0.03 -0.04 0.00 -0.72 0.00 0.00 41.12 40.90 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 -2.11 4.43 0.40 -2.67 2.96 -1.02 -4.85 118.68 115.81 2kmc s LEU 37 Ca 0.42 1.74 -0.23 0.00 -0.22 0.00 0.00 54.13 55.84 2kmc s LEU 37 Cb 0.21 -3.58 -0.10 0.00 0.50 0.00 0.00 46.19 43.23 2kmc s LEU 37 CO 0.38 -0.18 0.98 -1.38 -1.32 0.00 0.00 176.35 174.83 2kmc s HIS 38 N 0.54 3.39 0.25 5.38 -3.43 -1.26 -0.41 115.29 119.74 2kmc s HIS 38 Ca 0.50 1.67 -0.03 0.00 -0.80 0.00 0.00 55.06 56.39 2kmc s HIS 38 Cb -0.23 -2.95 0.47 0.00 -1.43 0.00 0.00 32.58 28.44 2kmc s HIS 38 CO 0.29 -0.19 1.74 0.82 -2.00 0.00 0.00 174.74 175.40 2kmc h ILE 39 N 2.15 0.69 -0.16 -5.38 1.08 -0.80 0.57 117.51 115.66 2kmc h ILE 39 Ca -0.48 -0.17 0.05 0.00 -0.39 0.00 0.00 64.86 63.86 2kmc h ILE 39 Cb 1.19 0.14 -0.01 0.00 -3.07 0.00 0.00 36.82 35.08 2kmc h ILE 39 CO 0.62 0.09 0.14 1.23 -0.69 0.00 0.00 178.15 179.54 2kmc h GLY 40 N 0.51 0.00 0.98 5.37 0.00 -1.73 -0.37 103.07 107.83 2kmc h GLY 40 Ca 0.42 0.00 -0.14 0.00 0.00 0.00 0.00 47.33 47.61 2kmc h GLY 40 CO -0.38 0.00 -0.41 -1.33 0.00 0.00 0.00 176.54 174.42 2kmc h GLY 41 N 0.00 0.75 0.98 4.60 0.00 -1.14 -2.35 103.07 105.91 2kmc h GLY 41 Ca 0.08 -0.87 -0.03 0.00 0.00 0.00 0.00 47.33 46.52 2kmc h GLY 41 CO -0.00 0.78 0.24 -2.08 0.00 0.00 0.00 176.54 175.47 2kmc h VAL 42 N 0.40 1.21 -0.78 4.60 2.07 -1.13 -0.39 116.25 122.23 2kmc h VAL 42 Ca 0.01 -0.63 0.13 0.00 0.82 0.00 0.00 66.70 67.03 2kmc h VAL 42 Cb 1.01 0.62 -0.09 0.00 -1.52 0.00 0.00 31.29 31.31 2kmc h VAL 42 CO 0.09 0.24 0.38 0.24 0.02 0.00 0.00 177.57 178.55 2kmc h MET 43 N 0.73 0.56 -0.11 1.57 2.86 -1.03 -0.36 114.93 119.16 2kmc h MET 43 Ca 0.18 -0.03 -0.19 0.00 -2.06 0.00 0.00 59.70 57.60 2kmc h MET 43 Cb 0.16 -0.13 -0.00 0.00 0.06 0.00 0.00 31.60 31.69 2kmc h MET 43 CO -0.02 0.37 -0.71 1.25 1.06 0.00 0.00 176.91 178.87 2kmc h LEU 44 N 0.58 0.59 -1.62 1.22 5.85 -1.12 -3.22 115.31 117.59 2kmc h LEU 44 Ca 0.41 -0.38 -0.01 0.00 0.84 0.00 0.00 57.88 58.74 2kmc h LEU 44 Cb 0.54 -0.17 -0.00 0.00 0.37 0.00 0.00 40.66 41.40 2kmc h LEU 44 CO -0.34 1.12 -0.06 0.11 -0.34 0.00 0.00 178.44 178.93 2kmc h LYS 45 N 0.35 0.00 -0.21 1.25 1.57 0.55 0.12 116.57 120.20 2kmc h LYS 45 Ca -0.03 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.75 2kmc h LYS 45 Cb 1.29 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.59 2kmc h LYS 45 CO 0.13 0.06 0.12 -0.07 -0.57 0.00 0.00 179.45 179.11 2kmc h LEU 46 N 0.00 0.27 -0.57 2.94 -0.00 -1.24 0.38 115.31 117.08 2kmc h LEU 46 Ca -0.00 -0.09 -0.16 0.00 -0.00 0.00 0.00 57.88 57.64 2kmc h LEU 46 Cb 0.48 -0.07 -0.01 0.00 -0.00 0.00 0.00 40.66 41.06 2kmc h LEU 46 CO 0.01 0.28 -0.62 0.58 -0.00 0.00 0.00 178.44 178.68 2kmc h VAL 47 N 0.24 1.37 -0.03 1.22 2.07 -1.48 0.13 116.25 119.77 2kmc h VAL 47 Ca 0.07 -1.98 0.01 0.00 0.82 0.00 0.00 66.70 65.62 2kmc h VAL 47 Cb 0.07 1.98 -0.01 0.00 -1.52 0.00 0.00 31.29 31.81 2kmc h VAL 47 CO -0.01 0.59 -0.01 -0.08 0.02 0.00 0.00 177.57 178.08 2kmc h GLU 48 N 0.25 -0.01 0.11 1.57 4.81 -0.60 0.23 114.58 120.93 2kmc h GLU 48 Ca -0.01 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.22 2kmc h GLU 48 Cb 1.14 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.53 2kmc h GLU 48 CO 0.10 -0.01 -0.05 0.37 -0.73 0.00 0.00 179.01 178.69 2kmc h GLN 49 N -0.01 -0.14 0.00 1.92 5.75 -0.16 -3.23 115.11 119.23 2kmc h GLN 49 Ca 0.02 0.01 -0.06 0.00 -0.15 0.00 0.00 58.65 58.46 2kmc h GLN 49 Cb 0.04 0.03 -0.01 0.00 1.07 0.00 0.00 27.48 28.61 2kmc h GLN 49 CO -0.03 0.35 -0.29 1.98 -2.65 0.00 0.00 178.83 178.18 2kmc h MET 50 N -0.77 0.00 -5.47 1.69 4.05 -1.04 -3.48 114.93 109.91 2kmc h MET 50 Ca -0.02 0.00 -0.05 0.00 -0.28 0.00 0.00 59.70 59.36 2kmc h MET 50 Cb 0.56 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.36 2kmc h MET 50 CO 0.02 0.29 -0.38 -1.71 0.23 0.00 0.00 176.91 175.37 2kmc n ASN 51 N -3.87 -7.59 -3.62 1.39 2.85 0.81 -5.02 115.26 100.20 2kmc n ASN 51 Ca -0.02 0.18 -0.29 0.00 -0.11 0.00 0.00 54.58 54.34 2kmc n ASN 51 Cb 0.37 -4.95 -0.15 0.00 1.24 0.00 0.00 39.78 36.29 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 -2.71 0.29 -0.71 -1.44 1.01 -1.23 -5.08 121.20 111.33 2kmc s ILE 52 Ca 0.15 -0.95 -0.26 0.00 0.00 0.00 0.00 60.65 59.58 2kmc s ILE 52 Cb -0.04 -1.21 0.04 0.00 0.01 0.00 0.00 42.46 41.26 2kmc s ILE 52 CO 0.78 -0.67 1.21 0.00 0.00 0.00 0.00 174.94 176.26 2kmc s ALA 53 N 1.92 2.85 0.17 9.38 0.00 -1.26 -4.93 121.76 129.89 2kmc s ALA 53 Ca 0.08 -1.40 -0.04 0.00 0.00 0.00 0.00 51.96 50.60 2kmc s ALA 53 Cb -0.16 -4.15 0.02 0.00 0.00 0.00 0.00 23.12 18.82 2kmc s ALA 53 CO -0.30 -3.11 0.30 0.00 0.00 0.00 0.00 175.76 172.65 2kmc n GLN 54 N 8.94 0.44 -2.61 0.00 10.64 -1.26 -5.09 117.38 128.44 2kmc n GLN 54 Ca 0.02 -1.08 -0.41 0.00 -1.83 0.00 0.00 57.00 53.69 2kmc n GLN 54 Cb 0.48 1.22 -0.03 0.00 -0.86 0.00 0.00 30.24 31.06 2kmc n GLN 54 CO 0.00 0.00 0.00 -0.51 -1.83 0.00 0.00 177.06 174.72 2kmc s ASP 55 N -1.94 6.19 -0.01 2.61 1.01 -1.26 -4.78 116.67 118.49 2kmc s ASP 55 Ca 0.09 -0.63 0.13 0.00 0.71 0.00 0.00 52.55 52.85 2kmc s ASP 55 Cb -0.02 -2.54 -0.21 0.00 1.01 0.00 0.00 42.92 41.17 2kmc s ASP 55 CO 0.07 -1.74 0.75 -0.50 0.21 0.00 0.00 175.17 173.95 2kmc h TRP 56 N 9.92 0.00 0.00 4.23 4.06 -1.98 -3.48 115.95 128.70 2kmc h TRP 56 Ca -0.24 0.00 0.00 0.00 2.06 0.00 0.00 58.89 60.71 2kmc h TRP 56 Cb 1.05 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 29.21 2kmc h TRP 56 CO 1.11 0.94 0.00 0.43 -3.56 0.00 0.00 178.44 177.36 2kmc n SER 57 N -3.05 0.00 -3.83 -3.49 7.64 -1.26 -4.55 113.62 105.07 2kmc n SER 57 Ca -0.14 0.00 -0.13 0.00 1.01 0.00 0.00 58.87 59.61 2kmc n SER 57 Cb 1.01 0.00 -0.14 0.00 -1.01 0.00 0.00 64.21 64.07 2kmc n SER 57 CO 0.00 0.00 0.00 1.51 -3.01 0.00 0.00 175.04 173.54 2kmc s ASP 58 N -0.62 -0.04 -0.09 6.43 -4.77 -1.26 -5.02 116.67 111.31 2kmc s ASP 58 Ca 0.00 0.10 -0.12 0.00 -3.30 0.00 0.00 52.55 49.23 2kmc s ASP 58 Cb 0.00 0.08 0.03 0.00 -1.09 0.00 0.00 42.92 41.94 2kmc s ASP 58 CO 0.00 -0.04 0.31 -0.72 0.70 0.00 0.00 175.17 175.42 2kmc s TYR 59 N 0.26 -0.29 0.27 2.11 1.13 -1.26 -4.06 117.35 115.51 2kmc s TYR 59 Ca -0.02 0.66 -0.21 0.00 -1.41 0.00 0.00 57.07 56.09 2kmc s TYR 59 Cb -0.03 0.11 0.03 0.00 -1.10 0.00 0.00 41.96 40.97 2kmc s TYR 59 CO -0.01 -0.24 0.79 0.00 -2.51 0.00 0.00 175.55 173.58 2kmc s ALA 60 N -0.31 -1.25 -0.07 9.51 0.00 -1.20 -4.88 121.76 123.56 2kmc s ALA 60 Ca -0.04 -0.29 -0.16 0.00 0.00 0.00 0.00 51.96 51.46 2kmc s ALA 60 Cb -0.03 0.78 -0.05 0.00 0.00 0.00 0.00 23.12 23.82 2kmc s ALA 60 CO 0.02 -1.03 0.43 -0.51 0.00 0.00 0.00 175.76 174.66 2kmc s LEU 61 N -2.96 4.36 -0.34 0.00 2.01 -1.25 -2.86 118.68 117.63 2kmc s LEU 61 Ca 0.12 0.85 -0.09 0.00 0.01 0.00 0.00 54.13 55.02 2kmc s LEU 61 Cb -0.05 -2.62 0.02 0.00 0.01 0.00 0.00 46.19 43.54 2kmc s LEU 61 CO 0.07 0.14 0.16 0.86 1.01 0.00 0.00 176.35 178.59 2kmc s TRP 62 N -0.09 3.21 -0.46 0.29 -0.11 0.25 0.22 118.94 122.26 2kmc s TRP 62 Ca 0.24 -0.91 -0.21 0.00 1.22 0.00 0.00 56.10 56.44 2kmc s TRP 62 Cb -0.16 -2.37 0.03 0.00 -1.50 0.00 0.00 33.47 29.47 2kmc s TRP 62 CO 0.11 -0.60 0.66 -0.46 -4.62 0.00 0.00 176.95 172.04 2kmc s TRP 63 N 1.54 3.04 0.31 5.86 -0.11 -0.65 -1.02 118.94 127.93 2kmc s TRP 63 Ca 0.02 -0.13 0.06 0.00 1.22 0.00 0.00 56.10 57.28 2kmc s TRP 63 Cb -0.18 -3.43 0.50 0.00 -1.50 0.00 0.00 33.47 28.86 2kmc s TRP 63 CO 0.06 -0.93 1.75 1.49 -4.62 0.00 0.00 176.95 174.69 2kmc h GLU 64 N 8.93 0.30 0.00 5.86 4.81 -1.85 0.18 114.58 132.81 2kmc h GLU 64 Ca -0.26 -0.12 0.00 0.00 -0.13 0.00 0.00 59.36 58.85 2kmc h GLU 64 Cb 1.09 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.46 2kmc h GLU 64 CO 0.92 0.59 0.00 1.04 -0.73 0.00 0.00 179.01 180.83 2kmc n GLN 65 N -4.10 0.02 0.00 1.92 6.02 -1.26 -2.88 117.38 117.11 2kmc n GLN 65 Ca -0.01 0.17 0.00 0.00 -0.01 0.00 0.00 57.00 57.15 2kmc n GLN 65 Cb 0.42 -1.50 0.00 0.00 1.02 0.00 0.00 30.24 30.18 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 -1.48 4.63 -3.54 -1.09 4.76 -0.94 -5.01 118.16 115.48 2kmc n LYS 66 Ca 0.05 0.00 -0.26 0.00 -2.87 0.00 0.00 58.31 55.23 2kmc n LYS 66 Cb 0.22 -0.52 0.04 0.00 -1.84 0.00 0.00 35.03 32.93 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 -0.90 -6.06 -4.17 1.97 1.74 0.01 -4.98 116.66 104.27 2kmc n ARG 67 Ca 0.00 0.74 -0.17 0.00 -0.77 0.00 0.00 57.85 57.65 2kmc n ARG 67 Cb 0.00 -5.67 -0.12 0.00 -1.02 0.00 0.00 32.46 25.65 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 -1.17 3.46 -0.61 0.00 0.52 -1.26 -1.63 118.94 118.25 2kmc s TRP 69 Ca -0.03 0.61 -0.27 0.00 0.02 0.00 0.00 56.10 56.42 2kmc s TRP 69 Cb -0.09 -2.35 0.01 0.00 -1.15 0.00 0.00 33.47 29.89 2kmc s TRP 69 CO 0.01 0.24 1.49 -0.51 0.02 0.00 0.00 176.95 178.21 2kmc s LEU 70 N 0.46 3.32 0.00 2.99 2.01 0.13 -4.70 118.68 122.89 2kmc s LEU 70 Ca 0.17 0.13 0.03 0.00 0.01 0.00 0.00 54.13 54.47 2kmc s LEU 70 Cb -0.13 -2.82 0.08 0.00 0.01 0.00 0.00 46.19 43.33 2kmc s LEU 70 CO 0.04 -1.90 1.04 0.18 1.01 0.00 0.00 176.35 176.73 2kmc n LEU 71 N 10.27 2.20 -3.74 1.79 4.77 -1.26 -3.97 117.00 127.06 2kmc n LEU 71 Ca 0.12 -1.93 -0.42 0.00 -0.03 0.00 0.00 56.01 53.75 2kmc n LEU 71 Cb 0.50 -0.06 0.00 0.00 -2.33 0.00 0.00 43.42 41.53 2kmc n LEU 71 CO 0.71 0.55 2.65 0.29 -1.33 0.00 0.00 177.39 180.26 2kmc n LYS 72 N -0.18 2.90 0.22 3.23 4.01 -1.26 -4.70 118.16 122.37 2kmc n LYS 72 Ca 0.03 -2.65 0.07 0.00 -0.51 0.00 0.00 58.31 55.25 2kmc n LYS 72 Cb 0.29 -3.27 0.48 0.00 -0.51 0.00 0.00 35.03 32.02 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 3.98 0.85 0.00 -0.18 1.35 -1.93 -2.50 112.91 114.48 2kmc h THR 73 Ca 0.56 -1.08 -0.22 0.00 -0.55 0.00 0.00 66.41 65.12 2kmc h THR 73 Cb 0.64 1.65 -0.03 0.00 -1.73 0.00 0.00 68.15 68.67 2kmc h THR 73 CO 1.87 0.27 -1.24 -0.74 -0.25 0.00 0.00 175.52 175.43 2kmc h HIS 74 N 0.00 0.00 -3.92 4.73 -0.00 -1.96 -3.09 115.15 110.91 2kmc h HIS 74 Ca -0.00 0.00 -0.50 0.00 -0.00 0.00 0.00 60.37 59.86 2kmc h HIS 74 Cb 0.63 0.00 0.04 0.00 -0.00 0.00 0.00 27.41 28.08 2kmc h HIS 74 CO 0.00 0.86 0.50 -1.58 -0.00 0.00 0.00 177.93 177.71 2kmc s TRP 75 N -2.74 3.16 0.51 5.26 0.52 -0.94 -4.81 118.94 119.90 2kmc s TRP 75 Ca -0.01 1.58 -0.05 0.00 0.02 0.00 0.00 56.10 57.64 2kmc s TRP 75 Cb 0.09 -3.36 -0.02 0.00 -1.15 0.00 0.00 33.47 29.03 2kmc s TRP 75 CO 0.81 -1.17 0.81 0.95 0.02 0.00 0.00 176.95 178.37 2kmc s THR 76 N -1.39 4.37 0.15 2.01 -4.23 -1.26 -0.32 115.64 114.96 2kmc s THR 76 Ca 0.55 0.03 -0.17 0.00 -1.18 0.00 0.00 61.69 60.92 2kmc s THR 76 Cb -0.30 -3.67 0.02 0.00 1.34 0.00 0.00 72.50 69.88 2kmc s THR 76 CO 0.38 -0.65 1.74 -0.07 -0.54 0.00 0.00 174.62 175.48 2kmc h LEU 77 N 0.12 0.04 -1.09 4.79 4.07 -0.62 0.20 115.31 122.82 2kmc h LEU 77 Ca -0.46 0.05 -0.09 0.00 0.08 0.00 0.00 57.88 57.45 2kmc h LEU 77 Cb 1.23 0.06 -0.01 0.00 1.08 0.00 0.00 40.66 43.01 2kmc h LEU 77 CO 0.61 0.06 -0.37 -0.78 -1.08 0.00 0.00 178.44 176.88 2kmc h ASP 78 N 0.20 0.16 0.02 -0.43 3.58 -1.60 -1.10 116.42 117.25 2kmc h ASP 78 Ca 0.15 -0.06 -0.24 0.00 0.42 0.00 0.00 57.03 57.30 2kmc h ASP 78 Cb 0.16 -0.04 0.01 0.00 1.72 0.00 0.00 39.33 41.17 2kmc h ASP 78 CO -0.19 0.53 -0.90 0.50 -2.88 0.00 0.00 179.24 176.30 2kmc h LYS 79 N 0.14 0.67 -0.49 0.28 3.64 -1.64 -3.23 116.57 115.93 2kmc h LYS 79 Ca 0.02 -0.63 -0.04 0.00 -1.27 0.00 0.00 60.65 58.73 2kmc h LYS 79 Cb 0.72 0.16 -0.02 0.00 -0.41 0.00 0.00 32.23 32.68 2kmc h LYS 79 CO 0.05 1.23 0.15 0.00 -2.27 0.00 0.00 179.45 178.61 2kmc n GLY 81 N -0.67 1.19 3.61 0.00 0.00 -0.45 -5.07 105.19 103.79 2kmc n GLY 81 Ca 0.01 0.00 -0.43 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 4.38 0.21 1.61 0.11 -1.18 -5.01 120.40 118.53 2kmc s VAL 82 Ca 0.00 1.34 0.03 0.00 -2.93 0.00 0.00 61.98 60.41 2kmc s VAL 82 Cb 0.00 -4.49 0.03 0.00 -1.53 0.00 0.00 36.38 30.39 2kmc s VAL 82 CO 0.00 -0.76 0.22 0.00 -3.33 0.00 0.00 175.10 171.24 2kmc n GLN 83 N 7.32 1.03 0.13 1.54 1.13 -1.26 -4.59 117.38 122.66 2kmc n GLN 83 Ca 0.11 -1.22 0.12 0.00 -1.94 0.00 0.00 57.00 54.06 2kmc n GLN 83 Cb 0.48 0.03 0.49 0.00 0.11 0.00 0.00 30.24 31.35 2kmc n GLN 83 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 2kmc n ALA 84 N -2.66 1.59 0.57 -1.58 0.00 -1.26 -2.16 120.51 115.01 2kmc n ALA 84 Ca -0.06 0.09 0.06 0.00 0.00 0.00 0.00 53.44 53.54 2kmc n ALA 84 Cb 0.23 -1.37 0.19 0.00 0.00 0.00 0.00 19.45 18.50 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 -2.22 2.43 -4.71 0.00 9.92 -1.26 -4.82 116.55 115.89 2kmc n ASP 85 Ca 0.02 -2.06 -0.30 0.00 -0.53 0.00 0.00 54.79 51.91 2kmc n ASP 85 Cb 0.21 -0.32 -0.08 0.00 -0.64 0.00 0.00 41.12 40.29 2kmc n ASP 85 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 2kmc s ALA 86 N -1.50 3.38 -0.29 2.24 0.00 -0.92 -5.08 121.76 119.58 2kmc s ALA 86 Ca 0.29 -1.07 -0.25 0.00 0.00 0.00 0.00 51.96 50.93 2kmc s ALA 86 Cb 0.16 -1.28 0.00 0.00 0.00 0.00 0.00 23.12 22.00 2kmc s ALA 86 CO 0.18 0.71 0.86 1.21 0.00 0.00 0.00 175.76 178.72 2kmc s ASN 87 N -2.26 6.76 -0.18 0.00 2.47 -1.26 -4.93 114.94 115.55 2kmc s ASN 87 Ca 0.26 0.84 0.01 0.00 0.42 0.00 0.00 52.86 54.39 2kmc s ASN 87 Cb -0.12 -2.44 0.03 0.00 -1.45 0.00 0.00 41.25 37.27 2kmc s ASN 87 CO 0.19 -0.65 -0.13 -0.22 -3.72 0.00 0.00 177.10 172.57 2kmc s LEU 88 N 3.08 2.02 -0.14 3.21 2.96 -1.26 -3.30 118.68 125.25 2kmc s LEU 88 Ca 0.36 -0.69 -0.05 0.00 -0.22 0.00 0.00 54.13 53.52 2kmc s LEU 88 Cb -0.14 -1.24 -0.04 0.00 0.50 0.00 0.00 46.19 45.27 2kmc s LEU 88 CO 0.12 -0.09 0.05 -0.22 -1.32 0.00 0.00 176.35 174.88 2kmc s LEU 89 N 1.42 3.79 -0.36 -0.68 2.96 -0.18 -2.43 118.68 123.19 2kmc s LEU 89 Ca 0.02 0.15 -0.06 0.00 -0.22 0.00 0.00 54.13 54.02 2kmc s LEU 89 Cb -0.14 -1.92 0.05 0.00 0.50 0.00 0.00 46.19 44.68 2kmc s LEU 89 CO -0.10 0.28 0.14 0.12 -1.32 0.00 0.00 176.35 175.47 2kmc s PHE 90 N -0.28 3.30 0.02 5.38 5.36 0.95 0.88 117.98 133.59 2kmc s PHE 90 Ca 0.08 -1.56 -0.06 0.00 -0.96 0.00 0.00 56.93 54.42 2kmc s PHE 90 Cb -0.12 -2.49 -0.00 0.00 -0.34 0.00 0.00 43.02 40.06 2kmc s PHE 90 CO 0.02 -0.78 0.11 -0.08 -1.46 0.00 0.00 175.22 173.03 2kmc s THR 91 N 1.37 0.10 0.37 0.12 -1.32 -1.14 0.41 115.64 115.56 2kmc s THR 91 Ca -0.00 -0.84 -0.26 0.00 -1.21 0.00 0.00 61.69 59.38 2kmc s THR 91 Cb -0.21 -0.58 -0.12 0.00 -1.51 0.00 0.00 72.50 70.09 2kmc s THR 91 CO 0.02 -0.46 1.05 -2.65 -2.21 0.00 0.00 174.62 170.36 2kmc n PRO 92 N 1.22 1.47 0.03 7.08 -0.02 -1.26 -3.26 135.00 140.26 2kmc n PRO 92 Ca -0.22 0.52 0.12 0.00 -2.02 0.00 0.00 63.50 61.91 2kmc n PRO 92 Cb 0.56 -2.02 0.20 0.00 -0.02 0.00 0.00 33.50 32.23 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 0.41 0.18 -1.92 -0.52 10.64 -1.26 -4.91 117.38 120.01 2kmc n GLN 93 Ca 0.09 0.05 -0.12 0.00 -1.83 0.00 0.00 57.00 55.18 2kmc n GLN 93 Cb 0.36 -1.61 -0.02 0.00 -0.86 0.00 0.00 30.24 28.12 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 -1.86 -0.37 -3.15 2.61 8.25 -1.26 -4.96 115.22 114.48 2kmc n HIS 94 Ca 0.04 0.00 0.05 0.00 -0.26 0.00 0.00 57.72 57.55 2kmc n HIS 94 Cb 0.40 -2.51 -0.01 0.00 1.12 0.00 0.00 29.99 28.99 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 -4.04 0.42 0.00 -0.41 2.47 -1.26 -5.16 119.74 111.76 2kmc s LYS 95 Ca 0.00 0.62 0.00 0.00 -1.56 0.00 0.00 55.97 55.03 2kmc s LYS 95 Cb 0.00 0.33 0.00 0.00 -1.46 0.00 0.00 37.83 36.70 2kmc s LYS 95 CO 0.00 -0.57 0.09 -0.12 0.16 0.00 0.00 175.35 174.91