#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 3.51 -0.33 -0.61 -4.36 -1.26 -5.11 121.20 113.05 2kmc s ILE -4 Ca 0.00 -1.26 -0.09 0.00 -0.26 0.00 0.00 60.65 59.04 2kmc s ILE -4 Cb 0.00 -2.67 0.01 0.00 1.25 0.00 0.00 42.46 41.05 2kmc s ILE -4 CO 0.00 0.07 0.15 -0.62 0.24 0.00 0.00 174.94 174.78 2kmc s ASP -3 N -2.35 5.47 -0.26 4.36 2.15 -1.26 -5.07 116.67 119.72 2kmc s ASP -3 Ca 0.23 -0.80 -0.29 0.00 0.43 0.00 0.00 52.55 52.12 2kmc s ASP -3 Cb -0.11 -1.96 0.01 0.00 -0.30 0.00 0.00 42.92 40.56 2kmc s ASP -3 CO 0.15 -0.27 1.09 -2.84 -0.17 0.00 0.00 175.17 173.13 2kmc s PRO -2 N 1.54 4.18 -0.15 4.34 0.02 -1.26 -5.03 135.00 138.64 2kmc s PRO -2 Ca 0.02 1.29 -0.10 0.00 0.02 0.00 0.00 61.00 62.23 2kmc s PRO -2 Cb -0.18 -3.70 -0.05 0.00 0.02 0.00 0.00 34.50 30.60 2kmc s PRO -2 CO 0.05 -0.75 0.20 0.12 -0.33 0.00 0.00 177.00 176.29 2kmc s PHE -1 N 3.43 3.51 0.16 6.54 5.36 -1.26 -5.07 117.98 130.66 2kmc s PHE -1 Ca 0.46 0.51 -0.30 0.00 -0.96 0.00 0.00 56.93 56.65 2kmc s PHE -1 Cb -0.15 -2.15 -0.07 0.00 -0.34 0.00 0.00 43.02 40.31 2kmc s PHE -1 CO 0.11 0.44 0.94 0.95 -1.46 0.00 0.00 175.22 176.20 2kmc s THR 0 N -0.16 4.33 0.00 0.12 -4.23 -1.26 -5.06 115.64 109.38 2kmc s THR 0 Ca 0.14 2.05 0.00 0.00 -1.18 0.00 0.00 61.69 62.69 2kmc s THR 0 Cb -0.12 -4.31 0.00 0.00 1.34 0.00 0.00 72.50 69.41 2kmc s THR 0 CO 0.03 0.40 0.00 1.15 -0.54 0.00 0.00 174.62 175.66 2kmc n MET 1 N 2.21 2.21 -2.24 3.99 0.00 -1.26 -5.06 117.12 116.98 2kmc n MET 1 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 57.70 57.29 2kmc n MET 1 Cb 0.48 0.00 -0.03 0.00 0.00 0.00 0.00 33.22 33.68 2kmc n MET 1 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 175.97 175.46 2kmc s LEU 2 N 0.00 3.37 0.36 3.17 1.43 -1.26 -4.87 118.68 120.88 2kmc s LEU 2 Ca 0.00 0.40 0.07 0.00 -1.03 0.00 0.00 54.13 53.57 2kmc s LEU 2 Cb 0.00 -2.93 0.77 0.00 0.03 0.00 0.00 46.19 44.07 2kmc s LEU 2 CO 0.00 -1.92 1.92 0.28 0.23 0.00 0.00 176.35 176.85 2kmc h SER 3 N 12.46 0.66 0.00 2.29 0.02 -2.02 -2.96 113.55 124.00 2kmc h SER 3 Ca -0.28 0.02 0.00 0.00 -0.84 0.00 0.00 61.79 60.69 2kmc h SER 3 Cb 1.12 -0.12 0.00 0.00 0.14 0.00 0.00 62.40 63.54 2kmc h SER 3 CO 1.18 0.39 -0.28 -1.20 -1.14 0.00 0.00 176.83 175.77 2kmc n SER 4 N -4.51 0.99 -3.50 3.07 7.64 -1.26 -4.94 113.62 111.10 2kmc n SER 4 Ca 0.14 -2.44 -0.22 0.00 1.01 0.00 0.00 58.87 57.36 2kmc n SER 4 Cb 0.34 -0.29 0.08 0.00 -1.01 0.00 0.00 64.21 63.33 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 -0.60 -0.48 0.00 0.23 0.00 -1.12 -4.95 105.19 98.28 2kmc n GLY 5 Ca 0.07 0.21 0.00 0.00 0.00 0.00 0.00 46.02 46.29 2kmc n GLY 5 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2kmc n ASP 6 N -2.97 0.00 -3.61 1.61 9.92 -1.26 -4.88 116.55 115.37 2kmc n ASP 6 Ca -0.06 0.36 -0.16 0.00 -0.53 0.00 0.00 54.79 54.40 2kmc n ASP 6 Cb 0.58 0.00 -0.07 0.00 -0.64 0.00 0.00 41.12 40.99 2kmc n ASP 6 CO 0.00 0.00 0.00 -0.22 0.13 0.00 0.00 177.20 177.11 2kmc s LEU 7 N -1.24 -0.42 0.26 0.64 2.96 -1.26 -5.15 118.68 114.47 2kmc s LEU 7 Ca 0.00 0.92 -0.28 0.00 -0.22 0.00 0.00 54.13 54.55 2kmc s LEU 7 Cb 0.00 2.26 -0.09 0.00 0.50 0.00 0.00 46.19 48.86 2kmc s LEU 7 CO 0.00 -0.42 0.91 -0.89 -1.32 0.00 0.00 176.35 174.63 2kmc s THR 8 N -0.51 4.18 -0.77 3.68 2.01 -1.26 -5.00 115.64 117.96 2kmc s THR 8 Ca -0.06 1.91 -0.17 0.00 0.31 0.00 0.00 61.69 63.68 2kmc s THR 8 Cb -0.03 -4.18 0.15 0.00 0.01 0.00 0.00 72.50 68.45 2kmc s THR 8 CO 0.05 0.37 0.85 -0.55 -0.69 0.00 0.00 174.62 174.65 2kmc s SER 9 N -1.34 6.50 -0.17 3.53 0.15 -1.26 -4.76 113.70 116.35 2kmc s SER 9 Ca 0.43 -2.02 -0.12 0.00 0.70 0.00 0.00 55.95 54.94 2kmc s SER 9 Cb -0.23 -2.30 0.04 0.00 -1.71 0.00 0.00 66.02 61.83 2kmc s SER 9 CO 0.28 -0.92 0.23 0.00 1.20 0.00 0.00 173.24 174.03 2kmc n ALA 10 N 5.63 -3.63 -3.68 5.45 0.00 -1.26 0.06 120.51 123.07 2kmc n ALA 10 Ca 0.08 2.26 -0.38 0.00 0.00 0.00 0.00 53.44 55.40 2kmc n ALA 10 Cb 0.46 -4.44 -0.10 0.00 0.00 0.00 0.00 19.45 15.37 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 -0.62 5.43 0.51 0.00 0.01 -1.26 -1.98 113.70 115.80 2kmc s SER 11 Ca -0.27 -2.24 0.06 0.00 1.31 0.00 0.00 55.95 54.82 2kmc s SER 11 Cb 0.02 -1.90 0.02 0.00 0.21 0.00 0.00 66.02 64.37 2kmc s SER 11 CO 0.72 -0.54 0.41 -1.66 0.41 0.00 0.00 173.24 172.58 2kmc s TRP 12 N 0.85 1.93 -0.35 2.43 1.48 -0.03 -4.81 118.94 120.45 2kmc s TRP 12 Ca 0.10 -0.73 -0.21 0.00 -1.06 0.00 0.00 56.10 54.20 2kmc s TRP 12 Cb -0.23 -2.00 0.00 0.00 -1.16 0.00 0.00 33.47 30.09 2kmc s TRP 12 CO -0.03 -0.39 0.66 -1.21 -4.06 0.00 0.00 176.95 171.92 2kmc s GLU 13 N -4.24 3.74 -0.32 3.25 8.01 -1.26 -2.28 118.70 125.59 2kmc s GLU 13 Ca 0.40 0.14 -0.03 0.00 0.01 0.00 0.00 54.97 55.49 2kmc s GLU 13 Cb -0.02 -3.79 0.05 0.00 -4.31 0.00 0.00 34.13 26.06 2kmc s GLU 13 CO 0.24 -0.72 0.06 -1.17 0.01 0.00 0.00 175.26 173.68 2kmc s LEU 14 N 2.74 4.19 -0.27 1.80 2.96 0.17 -4.68 118.68 125.60 2kmc s LEU 14 Ca 0.26 -1.33 -0.23 0.00 -0.22 0.00 0.00 54.13 52.61 2kmc s LEU 14 Cb -0.14 -1.77 -0.01 0.00 0.50 0.00 0.00 46.19 44.77 2kmc s LEU 14 CO 0.14 -0.32 0.75 -0.69 -1.32 0.00 0.00 176.35 174.91 2kmc s VAL 15 N 1.28 4.87 -0.15 1.68 1.01 -1.26 -0.01 120.40 127.83 2kmc s VAL 15 Ca -0.03 1.28 -0.00 0.00 0.00 0.00 0.00 61.98 63.23 2kmc s VAL 15 Cb -0.20 -4.07 -0.01 0.00 0.00 0.00 0.00 36.38 32.11 2kmc s VAL 15 CO -0.00 -0.10 -0.13 -0.69 0.00 0.00 0.00 175.10 174.17 2kmc s VAL 16 N 2.77 2.90 -0.44 2.92 1.01 0.99 -4.29 120.40 126.25 2kmc s VAL 16 Ca 0.31 -0.70 -0.23 0.00 0.00 0.00 0.00 61.98 61.36 2kmc s VAL 16 Cb -0.15 -2.23 0.02 0.00 0.00 0.00 0.00 36.38 34.03 2kmc s VAL 16 CO 0.09 0.51 0.78 -0.13 0.00 0.00 0.00 175.10 176.36 2kmc s ARG 17 N 0.63 3.45 -0.38 2.72 0.52 -0.59 -0.64 118.95 124.65 2kmc s ARG 17 Ca -0.07 -0.06 -0.19 0.00 -0.52 0.00 0.00 55.73 54.88 2kmc s ARG 17 Cb -0.16 -3.92 0.01 0.00 0.52 0.00 0.00 34.95 31.40 2kmc s ARG 17 CO 0.03 -1.08 0.56 0.08 0.02 0.00 0.00 175.30 174.91 2kmc s VAL 18 N 3.25 4.96 -0.20 3.52 1.01 0.20 0.54 120.40 133.66 2kmc s VAL 18 Ca 0.30 0.25 -0.09 0.00 0.00 0.00 0.00 61.98 62.43 2kmc s VAL 18 Cb -0.12 -4.05 -0.05 0.00 0.00 0.00 0.00 36.38 32.16 2kmc s VAL 18 CO 0.22 -0.35 0.12 -0.62 0.00 0.00 0.00 175.10 174.47 2kmc s ASP 19 N 1.83 6.01 -0.38 3.32 2.15 0.36 -0.10 116.67 129.86 2kmc s ASP 19 Ca 0.20 0.16 -0.16 0.00 0.43 0.00 0.00 52.55 53.18 2kmc s ASP 19 Cb -0.15 -2.06 0.00 0.00 -0.30 0.00 0.00 42.92 40.42 2kmc s ASP 19 CO 0.15 0.15 0.36 -1.00 -0.17 0.00 0.00 175.17 174.66 2kmc s HIS 20 N 0.54 3.20 -0.61 -5.34 3.76 -1.26 -4.47 115.29 111.11 2kmc s HIS 20 Ca 0.07 -0.27 -0.26 0.00 -0.15 0.00 0.00 55.06 54.44 2kmc s HIS 20 Cb -0.12 -2.71 -0.08 0.00 1.11 0.00 0.00 32.58 30.78 2kmc s HIS 20 CO 0.00 -0.55 2.34 0.00 -0.85 0.00 0.00 174.74 175.69 2kmc s ALA 21 N 1.96 1.39 0.00 -1.40 0.00 -1.26 -3.23 121.76 119.22 2kmc s ALA 21 Ca 0.10 -0.35 0.00 0.00 0.00 0.00 0.00 51.96 51.71 2kmc s ALA 21 Cb -0.17 -4.42 0.00 0.00 0.00 0.00 0.00 23.12 18.52 2kmc s ALA 21 CO 0.12 -4.88 0.00 -1.71 0.00 0.00 0.00 175.76 169.29 2kmc n ASN 22 N 16.42 0.00 0.00 0.00 2.85 -1.26 -5.02 115.26 128.25 2kmc n ASN 22 Ca 0.39 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.86 2kmc n ASN 22 Cb 0.51 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.53 2kmc n ASN 22 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 2kmc n GLY 23 N 0.00 -0.38 3.88 8.20 0.00 -1.20 -5.17 105.19 110.51 2kmc n GLY 23 Ca 0.00 0.13 -0.21 0.00 0.00 0.00 0.00 46.02 45.94 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 0.00 2.75 -0.28 1.61 0.41 -1.24 -5.02 118.70 116.92 2kmc s GLU 24 Ca 0.00 -1.30 0.10 0.00 -0.41 0.00 0.00 54.97 53.36 2kmc s GLU 24 Cb 0.00 -2.51 0.51 0.00 -1.78 0.00 0.00 34.13 30.35 2kmc s GLU 24 CO 0.00 0.03 1.47 0.00 -0.49 0.00 0.00 175.26 176.26 2kmc n GLN 25 N -1.46 1.96 -2.04 1.61 -0.00 -1.26 -4.91 117.38 111.29 2kmc n GLN 25 Ca -0.00 -3.14 0.00 0.00 -0.00 0.00 0.00 57.00 53.86 2kmc n GLN 25 Cb 0.60 -1.82 0.00 0.00 -0.00 0.00 0.00 30.24 29.01 2kmc n GLN 25 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.06 178.10 2kmc n GLN 26 N -1.06 -4.92 -2.65 2.61 3.00 -1.26 -4.95 117.38 108.15 2kmc n GLN 26 Ca 0.32 3.56 -0.41 0.00 -0.01 0.00 0.00 57.00 60.46 2kmc n GLN 26 Cb 1.03 -4.04 -0.04 0.00 0.00 0.00 0.00 30.24 27.19 2kmc n GLN 26 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.06 178.05 2kmc s THR 27 N -0.50 4.47 -0.49 5.09 2.01 0.86 -4.71 115.64 122.37 2kmc s THR 27 Ca 0.00 1.93 -0.17 0.00 0.31 0.00 0.00 61.69 63.76 2kmc s THR 27 Cb 0.00 -4.23 0.07 0.00 0.01 0.00 0.00 72.50 68.35 2kmc s THR 27 CO 0.00 0.24 0.49 -1.61 -0.69 0.00 0.00 174.62 173.04 2kmc s GLU 28 N 0.40 3.03 -0.26 4.92 2.02 -1.26 0.59 118.70 128.13 2kmc s GLU 28 Ca 0.50 -1.21 -0.10 0.00 0.02 0.00 0.00 54.97 54.18 2kmc s GLU 28 Cb -0.24 -4.13 -0.04 0.00 0.10 0.00 0.00 34.13 29.81 2kmc s GLU 28 CO 0.30 -1.13 0.15 0.42 0.02 0.00 0.00 175.26 175.03 2kmc s ILE 29 N 2.01 5.07 -0.53 -1.63 -1.09 0.19 -4.90 121.20 120.32 2kmc s ILE 29 Ca 0.08 0.09 -0.19 0.00 -2.23 0.00 0.00 60.65 58.39 2kmc s ILE 29 Cb -0.23 -3.40 0.07 0.00 -1.58 0.00 0.00 42.46 37.32 2kmc s ILE 29 CO 0.08 0.29 0.67 -0.89 -1.23 0.00 0.00 174.94 173.86 2kmc s THR 30 N 1.58 4.82 0.05 2.92 2.01 -1.26 -0.01 115.64 125.76 2kmc s THR 30 Ca 0.07 -0.58 -0.09 0.00 0.31 0.00 0.00 61.69 61.40 2kmc s THR 30 Cb -0.15 -4.37 -0.05 0.00 0.01 0.00 0.00 72.50 67.94 2kmc s THR 30 CO 0.08 -0.91 0.35 -0.76 -0.69 0.00 0.00 174.62 172.69 2kmc s LEU 31 N 2.74 4.36 -0.47 4.42 1.43 0.99 -4.87 118.68 127.29 2kmc s LEU 31 Ca 0.15 0.71 -0.20 0.00 -1.03 0.00 0.00 54.13 53.76 2kmc s LEU 31 Cb -0.20 -2.85 0.04 0.00 0.03 0.00 0.00 46.19 43.21 2kmc s LEU 31 CO 0.11 0.21 0.65 -0.60 0.23 0.00 0.00 176.35 176.95 2kmc s ARG 32 N -1.81 3.23 0.18 1.70 6.06 -1.26 -0.65 118.95 126.39 2kmc s ARG 32 Ca 0.30 -0.54 0.06 0.00 -2.50 0.00 0.00 55.73 53.05 2kmc s ARG 32 Cb -0.14 -4.00 -0.05 0.00 0.06 0.00 0.00 34.95 30.82 2kmc s ARG 32 CO 0.17 -1.10 -0.11 0.14 -2.50 0.00 0.00 175.30 171.90 2kmc s VAL 33 N 2.82 1.39 0.25 7.11 -7.23 -0.97 -4.96 120.40 118.81 2kmc s VAL 33 Ca 0.20 -2.12 0.08 0.00 -1.81 0.00 0.00 61.98 58.33 2kmc s VAL 33 Cb -0.16 -1.96 -0.05 0.00 0.56 0.00 0.00 36.38 34.77 2kmc s VAL 33 CO 0.17 -0.66 -0.11 -0.44 -0.31 0.00 0.00 175.10 173.74 2kmc s SER 34 N -3.24 2.78 0.42 4.85 0.01 -1.25 -0.85 113.70 116.42 2kmc s SER 34 Ca 0.20 -1.09 0.15 0.00 1.31 0.00 0.00 55.95 56.51 2kmc s SER 34 Cb 0.01 -0.17 0.90 0.00 0.21 0.00 0.00 66.02 66.98 2kmc s SER 34 CO 0.04 -0.22 1.91 1.23 0.41 0.00 0.00 173.24 176.61 2kmc h GLY 35 N 2.40 0.00 0.28 3.44 0.00 0.28 -1.54 103.07 107.94 2kmc h GLY 35 Ca -0.39 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.94 2kmc h GLY 35 CO 0.64 0.00 0.00 2.09 0.00 0.00 0.00 176.54 179.27 2kmc n ASP 36 N -4.12 0.67 -4.72 0.19 5.75 -1.24 -1.52 116.55 111.55 2kmc n ASP 36 Ca -0.02 -1.29 -0.40 0.00 -0.01 0.00 0.00 54.79 53.07 2kmc n ASP 36 Cb 0.33 -0.01 -0.04 0.00 -1.03 0.00 0.00 41.12 40.37 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 -1.91 4.35 0.33 -2.12 2.96 -0.58 -4.88 118.68 116.83 2kmc s LEU 37 Ca 0.41 1.33 -0.18 0.00 -0.22 0.00 0.00 54.13 55.47 2kmc s LEU 37 Cb 0.20 -3.21 -0.09 0.00 0.50 0.00 0.00 46.19 43.59 2kmc s LEU 37 CO 0.33 -0.13 0.79 -1.38 -1.32 0.00 0.00 176.35 174.64 2kmc s HIS 38 N 0.72 3.43 0.36 5.38 -3.43 -1.26 -0.36 115.29 120.13 2kmc s HIS 38 Ca 0.41 1.37 0.09 0.00 -0.80 0.00 0.00 55.06 56.13 2kmc s HIS 38 Cb -0.19 -2.64 0.84 0.00 -1.43 0.00 0.00 32.58 29.16 2kmc s HIS 38 CO 0.21 0.10 1.86 0.82 -2.00 0.00 0.00 174.74 175.73 2kmc h ILE 39 N 2.12 0.82 -0.07 -5.38 1.08 -0.58 0.89 117.51 116.39 2kmc h ILE 39 Ca -0.48 -0.23 0.02 0.00 -0.39 0.00 0.00 64.86 63.78 2kmc h ILE 39 Cb 1.18 0.09 -0.00 0.00 -3.07 0.00 0.00 36.82 35.01 2kmc h ILE 39 CO 0.64 0.12 0.07 1.23 -0.69 0.00 0.00 178.15 179.52 2kmc h GLY 40 N 0.67 0.00 1.63 5.37 0.00 -1.07 -0.90 103.07 108.77 2kmc h GLY 40 Ca 0.45 0.00 -0.25 0.00 0.00 0.00 0.00 47.33 47.54 2kmc h GLY 40 CO -0.21 0.00 -1.26 -1.33 0.00 0.00 0.00 176.54 173.74 2kmc h GLY 41 N 0.00 0.08 0.62 4.60 0.00 -1.06 -3.23 103.07 104.08 2kmc h GLY 41 Ca 0.03 -0.20 -0.00 0.00 0.00 0.00 0.00 47.33 47.16 2kmc h GLY 41 CO -0.00 0.18 -0.04 -2.08 0.00 0.00 0.00 176.54 174.60 2kmc h VAL 42 N 0.02 1.14 -0.07 4.60 2.07 -1.03 -2.19 116.25 120.78 2kmc h VAL 42 Ca -0.12 -0.83 -0.03 0.00 0.82 0.00 0.00 66.70 66.55 2kmc h VAL 42 Cb 1.88 1.67 -0.01 0.00 -1.52 0.00 0.00 31.29 33.31 2kmc h VAL 42 CO 0.13 0.20 -0.07 0.24 0.02 0.00 0.00 177.57 178.09 2kmc h MET 43 N -0.49 0.11 -0.03 1.57 2.86 -1.55 -0.46 114.93 116.94 2kmc h MET 43 Ca -0.01 -0.02 -0.12 0.00 -2.06 0.00 0.00 59.70 57.49 2kmc h MET 43 Cb 0.42 -0.02 -0.01 0.00 0.06 0.00 0.00 31.60 32.04 2kmc h MET 43 CO 0.02 0.19 -0.53 1.25 1.06 0.00 0.00 176.91 178.90 2kmc h LEU 44 N 0.11 0.09 -1.39 1.22 5.85 -1.55 -2.96 115.31 116.68 2kmc h LEU 44 Ca 0.02 -0.04 -0.06 0.00 0.84 0.00 0.00 57.88 58.64 2kmc h LEU 44 Cb 0.20 -0.02 -0.01 0.00 0.37 0.00 0.00 40.66 41.20 2kmc h LEU 44 CO 0.01 0.60 -0.31 0.11 -0.34 0.00 0.00 178.44 178.52 2kmc h LYS 45 N 0.06 0.00 0.32 1.25 1.57 -0.42 -0.61 116.57 118.74 2kmc h LYS 45 Ca -0.00 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 58.76 2kmc h LYS 45 Cb 0.96 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.28 2kmc h LYS 45 CO 0.07 0.31 -0.15 -0.07 -0.57 0.00 0.00 179.45 179.04 2kmc h LEU 46 N 0.00 -0.36 -1.38 2.94 -0.00 -1.40 0.12 115.31 115.23 2kmc h LEU 46 Ca -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 57.88 57.85 2kmc h LEU 46 Cb 0.57 0.09 -0.02 0.00 -0.00 0.00 0.00 40.66 41.30 2kmc h LEU 46 CO 0.04 -0.23 0.19 0.58 -0.00 0.00 0.00 178.44 179.02 2kmc h VAL 47 N -0.46 1.16 -0.14 1.22 2.07 -1.58 -2.18 116.25 116.33 2kmc h VAL 47 Ca -0.04 -0.47 -0.08 0.00 0.82 0.00 0.00 66.70 66.93 2kmc h VAL 47 Cb 0.35 0.62 -0.01 0.00 -1.52 0.00 0.00 31.29 30.72 2kmc h VAL 47 CO 0.07 0.19 -0.25 -0.08 0.02 0.00 0.00 177.57 177.52 2kmc h GLU 48 N 0.62 0.26 0.18 1.57 4.81 -0.62 -1.38 114.58 120.01 2kmc h GLU 48 Ca 0.15 -0.08 -0.01 0.00 -0.13 0.00 0.00 59.36 59.29 2kmc h GLU 48 Cb 0.09 -0.02 0.00 0.00 0.63 0.00 0.00 28.75 29.45 2kmc h GLU 48 CO -0.02 0.50 -0.09 1.96 -0.73 0.00 0.00 179.01 180.63 2kmc h GLN 49 N 0.23 -0.23 0.00 1.92 1.08 -0.12 -3.24 115.11 114.74 2kmc h GLN 49 Ca 0.04 0.02 0.00 0.00 -1.45 0.00 0.00 58.65 57.25 2kmc h GLN 49 Cb 0.57 0.05 0.00 0.00 -0.05 0.00 0.00 27.48 28.06 2kmc h GLN 49 CO 0.04 0.18 0.00 -1.33 -0.95 0.00 0.00 178.83 176.77 2kmc n MET 50 N -4.95 0.23 -3.25 1.46 2.81 -1.16 -4.95 117.12 107.31 2kmc n MET 50 Ca -0.08 0.26 -0.09 0.00 -1.81 0.00 0.00 57.70 55.99 2kmc n MET 50 Cb 0.26 -1.81 0.01 0.00 -0.71 0.00 0.00 33.22 30.98 2kmc n MET 50 CO 0.00 0.00 0.00 0.09 1.51 0.00 0.00 175.97 177.57 2kmc n ASN 51 N -2.22 -6.98 -4.08 7.83 3.02 -0.53 -5.01 115.26 107.30 2kmc n ASN 51 Ca 0.05 -0.38 -0.32 0.00 -0.03 0.00 0.00 54.58 53.90 2kmc n ASN 51 Cb 0.37 -4.57 -0.16 0.00 -0.61 0.00 0.00 39.78 34.81 2kmc n ASN 51 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 2kmc s ILE 52 N -3.09 1.85 -0.41 2.41 1.01 -1.19 -5.00 121.20 116.78 2kmc s ILE 52 Ca 0.10 -0.81 0.05 0.00 0.00 0.00 0.00 60.65 59.99 2kmc s ILE 52 Cb -0.02 -1.70 0.47 0.00 0.01 0.00 0.00 42.46 41.22 2kmc s ILE 52 CO 0.78 0.50 1.51 0.00 0.00 0.00 0.00 174.94 177.73 2kmc n ALA 53 N 4.69 5.29 -3.50 9.38 0.00 -1.26 -4.95 120.51 130.15 2kmc n ALA 53 Ca -0.19 -3.56 -0.13 0.00 0.00 0.00 0.00 53.44 49.56 2kmc n ALA 53 Cb 0.50 -0.86 -0.13 0.00 0.00 0.00 0.00 19.45 18.96 2kmc n ALA 53 CO 0.00 0.00 0.00 1.14 0.00 0.00 0.00 177.50 178.64 2kmc s GLN 54 N -3.60 0.18 -0.98 0.00 -2.07 -1.26 -4.98 119.66 106.96 2kmc s GLN 54 Ca 0.54 0.40 -0.10 0.00 -1.82 0.00 0.00 55.36 54.38 2kmc s GLN 54 Cb 0.44 -0.06 -0.02 0.00 -1.09 0.00 0.00 33.01 32.28 2kmc s GLN 54 CO 0.02 -0.12 0.78 -0.25 -1.32 0.00 0.00 175.29 174.40 2kmc n ASP 55 N 3.78 -6.24 0.00 12.60 9.92 -1.26 -4.99 116.55 130.36 2kmc n ASP 55 Ca -0.21 -0.70 0.00 0.00 -0.53 0.00 0.00 54.79 53.35 2kmc n ASP 55 Cb 0.55 -4.13 0.00 0.00 -0.64 0.00 0.00 41.12 36.89 2kmc n ASP 55 CO 0.00 0.00 0.00 0.79 0.13 0.00 0.00 177.20 178.12 2kmc n TRP 56 N -3.16 0.00 0.00 1.24 7.02 -1.26 -4.97 117.44 116.31 2kmc n TRP 56 Ca -0.09 0.00 0.00 0.00 -1.02 0.00 0.00 57.50 56.39 2kmc n TRP 56 Cb 0.59 0.00 0.00 0.00 -2.42 0.00 0.00 31.31 29.48 2kmc n TRP 56 CO 0.00 0.00 0.00 0.45 -2.02 0.00 0.00 177.69 176.12 2kmc n SER 57 N -0.02 0.00 -4.47 -0.99 2.88 -1.26 -4.55 113.62 105.21 2kmc n SER 57 Ca 0.00 0.00 -0.43 0.00 -1.33 0.00 0.00 58.87 57.11 2kmc n SER 57 Cb 0.00 0.00 -0.04 0.00 -0.75 0.00 0.00 64.21 63.42 2kmc n SER 57 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 2kmc s ASP 58 N -3.02 6.22 -0.07 -3.46 -1.08 -1.26 -4.98 116.67 109.02 2kmc s ASP 58 Ca 0.00 -0.83 -0.17 0.00 -0.52 0.00 0.00 52.55 51.03 2kmc s ASP 58 Cb 0.00 -2.41 0.04 0.00 -1.46 0.00 0.00 42.92 39.09 2kmc s ASP 58 CO 0.00 -1.34 0.40 -0.72 0.52 0.00 0.00 175.17 174.03 2kmc s TYR 59 N 3.90 -0.35 0.18 -5.34 1.13 -1.26 -4.43 117.35 111.17 2kmc s TYR 59 Ca 0.23 0.71 -0.20 0.00 -1.41 0.00 0.00 57.07 56.40 2kmc s TYR 59 Cb -0.16 0.16 0.04 0.00 -1.10 0.00 0.00 41.96 40.90 2kmc s TYR 59 CO 0.12 -0.35 0.55 0.00 -2.51 0.00 0.00 175.55 173.37 2kmc s ALA 60 N -0.72 -1.22 -0.11 9.51 0.00 -1.08 -4.82 121.76 123.32 2kmc s ALA 60 Ca -0.08 0.07 -0.08 0.00 0.00 0.00 0.00 51.96 51.87 2kmc s ALA 60 Cb -0.04 0.84 -0.04 0.00 0.00 0.00 0.00 23.12 23.88 2kmc s ALA 60 CO 0.04 -0.79 0.17 -1.17 0.00 0.00 0.00 175.76 174.00 2kmc s LEU 61 N -2.82 4.38 -0.19 0.00 2.96 -1.26 -2.37 118.68 119.38 2kmc s LEU 61 Ca 0.05 0.50 0.01 0.00 -0.22 0.00 0.00 54.13 54.48 2kmc s LEU 61 Cb -0.01 -2.13 0.03 0.00 0.50 0.00 0.00 46.19 44.58 2kmc s LEU 61 CO -0.07 0.38 -0.17 0.86 -1.32 0.00 0.00 176.35 176.03 2kmc s TRP 62 N -0.91 2.72 -0.42 5.38 -0.11 0.20 -0.56 118.94 125.24 2kmc s TRP 62 Ca 0.15 -1.68 -0.18 0.00 1.22 0.00 0.00 56.10 55.62 2kmc s TRP 62 Cb -0.12 -1.84 0.02 0.00 -1.50 0.00 0.00 33.47 30.02 2kmc s TRP 62 CO 0.04 -0.79 0.48 -0.46 -4.62 0.00 0.00 176.95 171.60 2kmc s TRP 63 N 1.30 3.15 0.11 5.86 -0.00 -1.13 -0.19 118.94 128.05 2kmc s TRP 63 Ca 0.02 -0.29 0.27 0.00 -0.00 0.00 0.00 56.10 56.10 2kmc s TRP 63 Cb -0.14 -2.98 1.04 0.00 -0.00 0.00 0.00 33.47 31.38 2kmc s TRP 63 CO -0.11 -0.73 1.87 0.93 -0.00 0.00 0.00 176.95 178.91 2kmc h GLU 64 N 8.75 0.00 -0.36 5.86 4.39 -1.78 0.70 114.58 132.15 2kmc h GLU 64 Ca -0.26 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.44 2kmc h GLU 64 Cb 1.11 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.76 2kmc h GLU 64 CO 0.81 0.15 0.00 1.04 -1.16 0.00 0.00 179.01 179.85 2kmc n GLN 65 N -3.30 1.74 0.00 2.33 6.02 -1.26 -3.73 117.38 119.17 2kmc n GLN 65 Ca 0.00 -0.99 0.00 0.00 -0.01 0.00 0.00 57.00 56.01 2kmc n GLN 65 Cb 0.39 -1.29 0.00 0.00 1.02 0.00 0.00 30.24 30.36 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 0.00 -2.67 -1.09 4.76 -0.99 -5.10 118.16 113.34 2kmc n LYS 66 Ca 0.09 0.00 -0.04 0.00 -2.87 0.00 0.00 58.31 55.49 2kmc n LYS 66 Cb 0.28 -0.44 0.01 0.00 -1.84 0.00 0.00 35.03 33.04 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 -0.77 -2.55 -3.58 1.97 1.74 0.24 -5.07 116.66 108.64 2kmc n ARG 67 Ca 0.00 2.21 -0.10 0.00 -0.77 0.00 0.00 57.85 59.19 2kmc n ARG 67 Cb 0.00 -5.17 -0.05 0.00 -1.02 0.00 0.00 32.46 26.22 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 -1.21 3.30 -0.54 0.00 0.52 -1.26 -2.83 118.94 116.92 2kmc s TRP 69 Ca -0.00 0.52 -0.27 0.00 0.02 0.00 0.00 56.10 56.36 2kmc s TRP 69 Cb -0.01 -2.57 -0.02 0.00 -1.15 0.00 0.00 33.47 29.73 2kmc s TRP 69 CO 0.00 -0.15 1.81 -0.51 0.02 0.00 0.00 176.95 178.13 2kmc s LEU 70 N 1.79 3.36 0.00 2.99 2.01 0.28 -4.68 118.68 124.42 2kmc s LEU 70 Ca 0.17 0.58 0.07 0.00 0.01 0.00 0.00 54.13 54.96 2kmc s LEU 70 Cb -0.15 -2.81 0.10 0.00 0.01 0.00 0.00 46.19 43.34 2kmc s LEU 70 CO 0.09 -2.17 0.87 0.18 1.01 0.00 0.00 176.35 176.33 2kmc n LEU 71 N 11.93 1.93 -3.40 1.79 4.77 -1.26 -4.35 117.00 128.42 2kmc n LEU 71 Ca 0.21 -1.30 -0.40 0.00 -0.03 0.00 0.00 56.01 54.49 2kmc n LEU 71 Cb 0.51 -0.05 -0.02 0.00 -2.33 0.00 0.00 43.42 41.53 2kmc n LEU 71 CO 0.70 0.43 3.12 0.29 -1.33 0.00 0.00 177.39 180.60 2kmc n LYS 72 N 0.35 3.79 0.22 3.23 4.01 -1.26 -4.69 118.16 123.81 2kmc n LYS 72 Ca 0.05 -2.51 0.06 0.00 -0.51 0.00 0.00 58.31 55.41 2kmc n LYS 72 Cb 0.24 -2.82 0.50 0.00 -0.51 0.00 0.00 35.03 32.44 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 3.04 0.99 0.00 -0.18 1.35 -1.92 -0.99 112.91 115.19 2kmc h THR 73 Ca 0.80 -0.93 0.00 0.00 -0.55 0.00 0.00 66.41 65.74 2kmc h THR 73 Cb 0.33 1.53 0.00 0.00 -1.73 0.00 0.00 68.15 68.28 2kmc h THR 73 CO 1.74 0.25 -0.40 1.57 -0.25 0.00 0.00 175.52 178.43 2kmc n HIS 74 N -3.95 0.43 -2.74 4.73 -0.00 -1.26 -0.53 115.22 111.90 2kmc n HIS 74 Ca -0.02 0.13 -0.36 0.00 -0.00 0.00 0.00 57.72 57.47 2kmc n HIS 74 Cb 0.33 -0.60 -0.06 0.00 -0.00 0.00 0.00 29.99 29.66 2kmc n HIS 74 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 2kmc s TRP 75 N -3.10 3.47 0.53 1.57 0.52 -0.38 -4.81 118.94 116.74 2kmc s TRP 75 Ca 0.09 1.70 -0.04 0.00 0.02 0.00 0.00 56.10 57.86 2kmc s TRP 75 Cb 0.15 -2.95 -0.01 0.00 -1.15 0.00 0.00 33.47 29.51 2kmc s TRP 75 CO 0.67 -0.09 0.82 0.95 0.02 0.00 0.00 176.95 179.32 2kmc s THR 76 N -1.81 4.08 0.24 2.01 -4.23 -1.26 -0.39 115.64 114.29 2kmc s THR 76 Ca 0.56 -0.05 -0.05 0.00 -1.18 0.00 0.00 61.69 60.97 2kmc s THR 76 Cb -0.16 -3.57 0.22 0.00 1.34 0.00 0.00 72.50 70.32 2kmc s THR 76 CO 0.21 -0.54 1.86 -0.07 -0.54 0.00 0.00 174.62 175.53 2kmc h LEU 77 N 0.06 0.87 -0.84 4.79 4.07 -0.60 0.39 115.31 124.04 2kmc h LEU 77 Ca -0.46 0.01 -0.12 0.00 0.08 0.00 0.00 57.88 57.39 2kmc h LEU 77 Cb 1.24 -0.17 -0.01 0.00 1.08 0.00 0.00 40.66 42.80 2kmc h LEU 77 CO 0.60 0.56 -0.54 -0.78 -1.08 0.00 0.00 178.44 177.20 2kmc h ASP 78 N 1.01 0.11 0.35 -0.43 3.58 -1.54 0.12 116.42 119.62 2kmc h ASP 78 Ca 0.38 -0.06 -0.25 0.00 0.42 0.00 0.00 57.03 57.53 2kmc h ASP 78 Cb 0.15 -0.03 0.01 0.00 1.72 0.00 0.00 39.33 41.17 2kmc h ASP 78 CO -0.17 0.63 -1.04 0.50 -2.88 0.00 0.00 179.24 176.29 2kmc h LYS 79 N 0.08 0.42 -0.16 0.28 3.64 -1.61 -3.28 116.57 115.93 2kmc h LYS 79 Ca -0.00 -0.51 -0.12 0.00 -1.27 0.00 0.00 60.65 58.75 2kmc h LYS 79 Cb 0.98 0.16 0.00 0.00 -0.41 0.00 0.00 32.23 32.96 2kmc h LYS 79 CO 0.08 1.17 -0.37 0.00 -2.27 0.00 0.00 179.45 178.06 2kmc n GLY 81 N 0.46 1.06 3.71 0.00 0.00 0.42 -5.08 105.19 105.75 2kmc n GLY 81 Ca -0.06 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.54 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 4.89 0.53 1.61 0.11 -1.14 -5.03 120.40 119.36 2kmc s VAL 82 Ca 0.00 1.92 0.05 0.00 -2.93 0.00 0.00 61.98 61.02 2kmc s VAL 82 Cb 0.00 -4.26 0.02 0.00 -1.53 0.00 0.00 36.38 30.62 2kmc s VAL 82 CO 0.00 0.14 0.31 0.00 -3.33 0.00 0.00 175.10 172.23 2kmc s GLN 83 N 1.20 2.24 0.34 1.54 -2.07 -1.26 -4.72 119.66 116.94 2kmc s GLN 83 Ca 0.48 -2.09 0.09 0.00 -1.82 0.00 0.00 55.36 52.02 2kmc s GLN 83 Cb -0.20 -1.98 0.63 0.00 -1.09 0.00 0.00 33.01 30.37 2kmc s GLN 83 CO 0.24 -0.55 1.80 0.00 -1.32 0.00 0.00 175.29 175.46 2kmc h ALA 84 N 0.90 1.30 -0.00 2.60 0.00 -1.97 -2.29 119.26 119.81 2kmc h ALA 84 Ca -0.39 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 54.19 2kmc h ALA 84 Cb 1.30 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 19.01 2kmc h ALA 84 CO 0.61 0.49 0.00 -3.47 0.00 0.00 0.00 179.25 176.88 2kmc n ASP 85 N -4.12 0.18 -4.65 0.00 2.03 -1.26 -4.67 116.55 104.07 2kmc n ASP 85 Ca -0.01 -1.07 -0.40 0.00 0.52 0.00 0.00 54.79 53.82 2kmc n ASP 85 Cb 0.40 -0.00 -0.06 0.00 -0.72 0.00 0.00 41.12 40.74 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 -2.00 3.57 -0.08 -1.67 0.00 -0.86 -5.00 121.76 115.72 2kmc s ALA 86 Ca 0.46 -0.36 -0.29 0.00 0.00 0.00 0.00 51.96 51.77 2kmc s ALA 86 Cb 0.22 -2.98 -0.07 0.00 0.00 0.00 0.00 23.12 20.29 2kmc s ALA 86 CO 0.36 -0.65 1.98 1.21 0.00 0.00 0.00 175.76 178.66 2kmc s ASN 87 N 1.31 6.14 -0.18 0.00 2.47 -1.26 -4.86 114.94 118.56 2kmc s ASN 87 Ca 0.27 2.26 0.01 0.00 0.42 0.00 0.00 52.86 55.82 2kmc s ASN 87 Cb -0.16 -2.52 0.02 0.00 -1.45 0.00 0.00 41.25 37.14 2kmc s ASN 87 CO 0.09 -1.36 -0.19 -0.22 -3.72 0.00 0.00 177.10 171.71 2kmc s LEU 88 N 5.74 2.21 -0.09 3.21 2.96 -1.26 -2.16 118.68 129.29 2kmc s LEU 88 Ca 0.89 -0.71 -0.01 0.00 -0.22 0.00 0.00 54.13 54.08 2kmc s LEU 88 Cb -0.37 -1.46 -0.03 0.00 0.50 0.00 0.00 46.19 44.83 2kmc s LEU 88 CO 0.37 -0.02 -0.03 -0.22 -1.32 0.00 0.00 176.35 175.13 2kmc s LEU 89 N 1.29 3.40 -0.31 -0.68 2.96 0.73 -1.54 118.68 124.52 2kmc s LEU 89 Ca 0.04 0.04 -0.02 0.00 -0.22 0.00 0.00 54.13 53.97 2kmc s LEU 89 Cb -0.14 -1.77 0.06 0.00 0.50 0.00 0.00 46.19 44.84 2kmc s LEU 89 CO -0.12 0.33 0.03 0.12 -1.32 0.00 0.00 176.35 175.39 2kmc s PHE 90 N -0.63 3.31 0.02 5.38 5.36 0.19 0.61 117.98 132.22 2kmc s PHE 90 Ca 0.10 -1.94 -0.04 0.00 -0.96 0.00 0.00 56.93 54.09 2kmc s PHE 90 Cb -0.12 -2.25 -0.01 0.00 -0.34 0.00 0.00 43.02 40.30 2kmc s PHE 90 CO 0.02 -0.82 0.06 -0.08 -1.46 0.00 0.00 175.22 172.94 2kmc s THR 91 N 1.24 0.10 0.55 0.12 -1.32 -1.00 -0.49 115.64 114.84 2kmc s THR 91 Ca -0.03 -0.86 -0.21 0.00 -1.21 0.00 0.00 61.69 59.37 2kmc s THR 91 Cb -0.20 -0.45 -0.05 0.00 -1.51 0.00 0.00 72.50 70.29 2kmc s THR 91 CO -0.01 -0.47 1.20 -2.65 -2.21 0.00 0.00 174.62 170.47 2kmc n PRO 92 N 1.39 1.40 0.00 7.08 -0.02 -1.26 -2.64 135.00 140.95 2kmc n PRO 92 Ca -0.23 0.52 0.11 0.00 -2.02 0.00 0.00 63.50 61.88 2kmc n PRO 92 Cb 0.56 -2.39 0.08 0.00 -0.02 0.00 0.00 33.50 31.73 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 -0.90 2.02 -1.67 -0.52 10.64 -1.26 -4.86 117.38 120.83 2kmc n GLN 93 Ca 0.11 -1.73 -0.40 0.00 -1.83 0.00 0.00 57.00 53.16 2kmc n GLN 93 Cb 0.45 -1.43 0.02 0.00 -0.86 0.00 0.00 30.24 28.42 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 1.10 1.73 -1.63 2.61 -0.00 -1.26 -4.83 115.22 112.94 2kmc n HIS 94 Ca 0.13 0.49 -0.36 0.00 0.46 0.00 0.00 57.72 58.43 2kmc n HIS 94 Cb 0.55 -2.30 -0.03 0.00 -0.12 0.00 0.00 29.99 28.09 2kmc n HIS 94 CO 0.00 0.00 0.00 0.21 0.46 0.00 0.00 176.34 177.01 2kmc s LYS 95 N -2.39 2.18 0.00 1.57 2.20 -1.26 -5.20 119.74 116.84 2kmc s LYS 95 Ca 0.66 1.29 0.00 0.00 -0.36 0.00 0.00 55.97 57.56 2kmc s LYS 95 Cb -0.48 -4.56 0.00 0.00 -1.51 0.00 0.00 37.83 31.28 2kmc s LYS 95 CO 0.54 -3.20 0.00 -0.12 -0.36 0.00 0.00 175.35 172.21