#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 4.64 -0.18 -0.61 1.01 -1.26 -5.07 121.20 119.74 2kmc s ILE -4 Ca 0.00 -1.23 -0.17 0.00 0.00 0.00 0.00 60.65 59.25 2kmc s ILE -4 Cb 0.00 -3.79 -0.04 0.00 0.01 0.00 0.00 42.46 38.64 2kmc s ILE -4 CO 0.00 -0.51 0.44 -0.62 0.00 0.00 0.00 174.94 174.25 2kmc s ASP -3 N 2.25 6.52 0.25 3.58 2.15 -1.26 -4.97 116.67 125.20 2kmc s ASP -3 Ca 0.03 0.62 0.26 0.00 0.43 0.00 0.00 52.55 53.89 2kmc s ASP -3 Cb -0.23 -2.26 0.74 0.00 -0.30 0.00 0.00 42.92 40.88 2kmc s ASP -3 CO 0.04 -0.08 1.75 1.55 -0.17 0.00 0.00 175.17 178.26 2kmc h PRO -2 N 7.22 0.00 -0.22 4.34 0.13 -2.08 -3.24 132.00 138.15 2kmc h PRO -2 Ca -0.37 0.00 -0.16 0.00 -0.87 0.00 0.00 66.00 64.60 2kmc h PRO -2 Cb 1.16 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.29 2kmc h PRO -2 CO 0.73 0.00 -0.53 0.35 -0.23 0.00 0.00 178.00 178.32 2kmc h PHE -1 N 0.00 0.78 -0.79 1.56 3.57 -2.05 -3.48 116.94 116.52 2kmc h PHE -1 Ca 0.00 -0.27 0.00 0.00 3.53 0.00 0.00 57.97 61.23 2kmc h PHE -1 Cb 0.76 -0.15 0.00 0.00 2.79 0.00 0.00 35.95 39.36 2kmc h PHE -1 CO 0.00 1.02 0.00 0.25 -2.23 0.00 0.00 178.31 177.35 2kmc n THR 0 N -3.98 0.00 -2.41 4.41 -2.24 -1.23 -3.82 114.28 105.03 2kmc n THR 0 Ca -0.03 0.00 -0.41 0.00 -2.27 0.00 0.00 64.05 61.34 2kmc n THR 0 Cb 0.60 0.00 -0.01 0.00 -2.10 0.00 0.00 70.33 68.82 2kmc n THR 0 CO 0.00 0.00 0.00 0.80 -0.57 0.00 0.00 175.07 175.30 2kmc n MET 1 N -0.19 2.91 -0.02 -0.78 0.00 -1.26 -4.32 117.12 113.46 2kmc n MET 1 Ca 0.00 -3.08 -0.01 0.00 -0.00 0.00 0.00 57.70 54.61 2kmc n MET 1 Cb 0.00 -3.51 -0.03 0.00 0.00 0.00 0.00 33.22 29.69 2kmc n MET 1 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 175.97 175.86 2kmc n LEU 2 N 9.06 0.00 -3.42 -0.89 7.94 -1.25 -4.91 117.00 123.53 2kmc n LEU 2 Ca 0.49 0.00 -0.26 0.00 -1.11 0.00 0.00 56.01 55.13 2kmc n LEU 2 Cb 0.45 0.08 -0.11 0.00 0.53 0.00 0.00 43.42 44.37 2kmc n LEU 2 CO 0.77 0.08 -0.28 -0.44 -1.11 0.00 0.00 177.39 176.41 2kmc s SER 3 N -3.33 2.38 0.03 1.96 0.01 -1.26 -4.95 113.70 108.53 2kmc s SER 3 Ca -0.02 -2.13 0.13 0.00 1.31 0.00 0.00 55.95 55.24 2kmc s SER 3 Cb 0.01 -0.16 -0.19 0.00 0.21 0.00 0.00 66.02 65.89 2kmc s SER 3 CO 0.15 -0.28 0.86 -1.28 0.41 0.00 0.00 173.24 173.09 2kmc h SER 4 N 6.88 0.00 -2.68 2.44 0.87 -1.91 -3.46 113.55 115.69 2kmc h SER 4 Ca 0.08 0.00 -0.07 0.00 -1.23 0.00 0.00 61.79 60.57 2kmc h SER 4 Cb 0.99 0.00 -0.26 0.00 -0.44 0.00 0.00 62.40 62.69 2kmc h SER 4 CO 0.25 0.88 -0.28 -0.83 -0.53 0.00 0.00 176.83 176.32 2kmc s GLY 5 N -4.93 -0.43 -0.10 5.77 0.00 -1.26 -4.83 107.32 101.55 2kmc s GLY 5 Ca -0.03 1.72 -0.12 0.00 0.00 0.00 0.00 44.72 46.29 2kmc s GLY 5 CO 0.82 2.31 -0.24 1.34 0.00 0.00 0.00 173.10 177.33 2kmc n ASP 6 N 5.00 1.63 -0.08 1.64 2.03 -1.26 -4.75 116.55 120.75 2kmc n ASP 6 Ca -0.14 0.26 -0.09 0.00 0.52 0.00 0.00 54.79 55.34 2kmc n ASP 6 Cb 0.52 -0.60 -0.12 0.00 -0.72 0.00 0.00 41.12 40.19 2kmc n ASP 6 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2kmc n LEU 7 N -4.11 0.56 -4.03 -2.67 -0.00 -1.26 -4.85 117.00 100.65 2kmc n LEU 7 Ca -0.12 -0.02 -0.31 0.00 -0.00 0.00 0.00 56.01 55.55 2kmc n LEU 7 Cb 0.39 0.19 -0.15 0.00 -0.00 0.00 0.00 43.42 43.86 2kmc n LEU 7 CO 0.13 0.48 -0.32 -0.89 -0.00 0.00 0.00 177.39 176.80 2kmc s THR 8 N -2.40 2.36 -0.59 1.47 2.01 -1.26 -4.96 115.64 112.28 2kmc s THR 8 Ca -0.12 -2.35 0.00 0.00 0.31 0.00 0.00 61.69 59.53 2kmc s THR 8 Cb 0.05 -2.73 0.45 0.00 0.01 0.00 0.00 72.50 70.28 2kmc s THR 8 CO 0.63 -0.61 1.84 -1.20 -0.69 0.00 0.00 174.62 174.59 2kmc n SER 9 N 4.25 7.07 -1.62 3.53 7.64 -1.26 -4.44 113.62 128.79 2kmc n SER 9 Ca 0.04 -3.78 -0.03 0.00 1.01 0.00 0.00 58.87 56.11 2kmc n SER 9 Cb 0.42 -0.84 -0.04 0.00 -1.01 0.00 0.00 64.21 62.75 2kmc n SER 9 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2kmc n ALA 10 N -0.86 4.43 -3.09 -0.43 0.00 -1.26 -4.72 120.51 114.58 2kmc n ALA 10 Ca 0.58 -0.39 -0.39 0.00 0.00 0.00 0.00 53.44 53.25 2kmc n ALA 10 Cb 0.72 -1.31 -0.12 0.00 0.00 0.00 0.00 19.45 18.74 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 2.01 5.43 0.36 0.00 0.01 -1.26 -2.46 113.70 117.79 2kmc s SER 11 Ca 0.14 -1.04 0.07 0.00 1.31 0.00 0.00 55.95 56.43 2kmc s SER 11 Cb 0.07 -1.92 -0.07 0.00 0.21 0.00 0.00 66.02 64.31 2kmc s SER 11 CO 0.00 -0.33 -0.01 -1.66 0.41 0.00 0.00 173.24 171.65 2kmc s TRP 12 N 1.46 2.31 -0.57 2.43 1.48 0.63 -4.77 118.94 121.90 2kmc s TRP 12 Ca -0.00 -0.69 -0.24 0.00 -1.06 0.00 0.00 56.10 54.11 2kmc s TRP 12 Cb -0.19 -1.51 0.05 0.00 -1.16 0.00 0.00 33.47 30.66 2kmc s TRP 12 CO 0.04 0.37 0.95 -1.21 -4.06 0.00 0.00 176.95 173.05 2kmc s GLU 13 N -3.72 3.29 -0.42 3.25 8.01 -1.26 -0.73 118.70 127.12 2kmc s GLU 13 Ca 0.34 -0.35 -0.15 0.00 0.01 0.00 0.00 54.97 54.81 2kmc s GLU 13 Cb 0.07 -4.08 0.03 0.00 -4.31 0.00 0.00 34.13 25.83 2kmc s GLU 13 CO 0.16 -1.55 0.33 -1.17 0.01 0.00 0.00 175.26 173.04 2kmc s LEU 14 N 4.01 5.14 -0.24 1.80 2.96 0.16 -4.68 118.68 127.83 2kmc s LEU 14 Ca 0.29 -0.92 -0.23 0.00 -0.22 0.00 0.00 54.13 53.04 2kmc s LEU 14 Cb -0.13 -2.19 -0.01 0.00 0.50 0.00 0.00 46.19 44.36 2kmc s LEU 14 CO 0.18 -0.49 0.78 0.54 -1.32 0.00 0.00 176.35 176.03 2kmc s VAL 15 N 1.73 4.88 -0.21 1.68 0.11 -1.26 -0.79 120.40 126.54 2kmc s VAL 15 Ca 0.06 1.46 -0.04 0.00 -2.93 0.00 0.00 61.98 60.53 2kmc s VAL 15 Cb -0.19 -4.07 -0.01 0.00 -1.53 0.00 0.00 36.38 30.58 2kmc s VAL 15 CO 0.10 -0.04 -0.05 -0.69 -3.33 0.00 0.00 175.10 171.10 2kmc s VAL 16 N 2.70 3.43 -0.42 2.04 1.01 0.13 -4.25 120.40 125.05 2kmc s VAL 16 Ca 0.33 -0.48 -0.28 0.00 0.00 0.00 0.00 61.98 61.55 2kmc s VAL 16 Cb -0.15 -2.55 0.02 0.00 0.00 0.00 0.00 36.38 33.70 2kmc s VAL 16 CO 0.08 0.44 1.03 -0.13 0.00 0.00 0.00 175.10 176.52 2kmc s ARG 17 N 1.27 3.77 -0.31 2.72 0.52 0.30 -0.66 118.95 126.56 2kmc s ARG 17 Ca 0.03 0.58 -0.21 0.00 -0.52 0.00 0.00 55.73 55.61 2kmc s ARG 17 Cb -0.14 -3.86 -0.01 0.00 0.52 0.00 0.00 34.95 31.46 2kmc s ARG 17 CO -0.02 -1.17 0.65 0.08 0.02 0.00 0.00 175.30 174.87 2kmc s VAL 18 N 3.95 4.91 -0.08 3.52 1.01 0.22 0.30 120.40 134.22 2kmc s VAL 18 Ca 0.43 0.85 0.01 0.00 0.00 0.00 0.00 61.98 63.27 2kmc s VAL 18 Cb -0.10 -4.03 -0.03 0.00 0.00 0.00 0.00 36.38 32.22 2kmc s VAL 18 CO 0.25 -0.19 -0.09 -0.62 0.00 0.00 0.00 175.10 174.45 2kmc s ASP 19 N 1.67 4.41 0.13 3.32 2.15 0.13 -0.88 116.67 127.59 2kmc s ASP 19 Ca 0.26 -0.12 0.10 0.00 0.43 0.00 0.00 52.55 53.22 2kmc s ASP 19 Cb -0.15 -1.21 -0.04 0.00 -0.30 0.00 0.00 42.92 41.22 2kmc s ASP 19 CO 0.12 0.31 -0.24 -1.00 -0.17 0.00 0.00 175.17 174.20 2kmc s HIS 20 N -0.49 2.39 -0.23 -5.34 3.76 -1.26 -4.07 115.29 110.05 2kmc s HIS 20 Ca 0.07 -0.34 0.14 0.00 -0.15 0.00 0.00 55.06 54.79 2kmc s HIS 20 Cb -0.12 -1.28 0.74 0.00 1.11 0.00 0.00 32.58 33.03 2kmc s HIS 20 CO 0.02 0.36 1.68 0.00 -0.85 0.00 0.00 174.74 175.94 2kmc n ALA 21 N 0.86 3.75 -3.29 -1.40 0.00 -1.26 -4.54 120.51 114.63 2kmc n ALA 21 Ca -0.17 -2.09 -0.08 0.00 0.00 0.00 0.00 53.44 51.10 2kmc n ALA 21 Cb 0.53 -1.03 -0.05 0.00 0.00 0.00 0.00 19.45 18.90 2kmc n ALA 21 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 2kmc s ASN 22 N -1.13 0.17 -1.58 0.00 2.47 -1.26 -4.96 114.94 108.64 2kmc s ASN 22 Ca 0.52 -0.62 -0.03 0.00 0.42 0.00 0.00 52.86 53.15 2kmc s ASN 22 Cb 0.40 1.17 0.00 0.00 -1.45 0.00 0.00 41.25 41.37 2kmc s ASN 22 CO 0.14 -0.31 0.38 0.61 -3.72 0.00 0.00 177.10 174.20 2kmc n GLY 23 N 5.04 -0.47 3.02 1.21 0.00 -1.26 -4.98 105.19 107.75 2kmc n GLY 23 Ca 0.04 0.05 -0.09 0.00 0.00 0.00 0.00 46.02 46.02 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 -5.43 0.38 0.48 1.61 0.41 -1.26 -5.13 118.70 109.75 2kmc s GLU 24 Ca 0.19 -0.58 0.08 0.00 -0.41 0.00 0.00 54.97 54.25 2kmc s GLU 24 Cb -0.08 0.14 0.03 0.00 -1.78 0.00 0.00 34.13 32.43 2kmc s GLU 24 CO 0.24 -0.07 0.55 1.14 -0.49 0.00 0.00 175.26 176.62 2kmc s GLN 25 N -1.57 2.51 0.09 1.61 -2.07 -1.26 -4.50 119.66 114.48 2kmc s GLN 25 Ca -0.15 -1.56 -0.30 0.00 -1.82 0.00 0.00 55.36 51.53 2kmc s GLN 25 Cb -0.08 -2.52 -0.06 0.00 -1.09 0.00 0.00 33.01 29.26 2kmc s GLN 25 CO -0.01 -0.47 1.16 -0.65 -1.32 0.00 0.00 175.29 174.01 2kmc s GLN 26 N -4.36 4.48 -0.09 9.60 -0.21 -1.26 -4.52 119.66 123.30 2kmc s GLN 26 Ca 0.52 1.74 0.03 0.00 0.02 0.00 0.00 55.36 57.66 2kmc s GLN 26 Cb -0.06 -3.33 -0.01 0.00 1.00 0.00 0.00 33.01 30.61 2kmc s GLN 26 CO 0.31 -0.16 -0.19 0.99 -2.12 0.00 0.00 175.29 174.13 2kmc s THR 27 N 0.71 2.58 -0.38 -0.19 2.01 -0.06 -4.91 115.64 115.41 2kmc s THR 27 Ca 0.56 -0.85 -0.16 0.00 0.31 0.00 0.00 61.69 61.55 2kmc s THR 27 Cb -0.29 -2.02 0.00 0.00 0.01 0.00 0.00 72.50 70.20 2kmc s THR 27 CO 0.31 0.55 0.37 -1.61 -0.69 0.00 0.00 174.62 173.55 2kmc s GLU 28 N 0.07 3.33 -0.24 4.92 2.02 -1.26 0.69 118.70 128.23 2kmc s GLU 28 Ca -0.08 -0.62 -0.09 0.00 0.02 0.00 0.00 54.97 54.20 2kmc s GLU 28 Cb -0.15 -3.88 -0.04 0.00 0.10 0.00 0.00 34.13 30.16 2kmc s GLU 28 CO 0.05 -0.66 0.12 0.42 0.02 0.00 0.00 175.26 175.22 2kmc s ILE 29 N 2.00 4.99 -0.36 -1.63 -1.09 0.16 -4.90 121.20 120.38 2kmc s ILE 29 Ca 0.11 0.05 -0.16 0.00 -2.23 0.00 0.00 60.65 58.42 2kmc s ILE 29 Cb -0.17 -3.32 -0.00 0.00 -1.58 0.00 0.00 42.46 37.38 2kmc s ILE 29 CO 0.12 0.35 0.39 -0.89 -1.23 0.00 0.00 174.94 173.68 2kmc s THR 30 N 1.18 5.14 -0.06 2.92 2.01 -1.26 0.21 115.64 125.78 2kmc s THR 30 Ca 0.06 -0.02 0.01 0.00 0.31 0.00 0.00 61.69 62.05 2kmc s THR 30 Cb -0.14 -3.88 -0.03 0.00 0.01 0.00 0.00 72.50 68.46 2kmc s THR 30 CO 0.05 -0.18 -0.08 -0.76 -0.69 0.00 0.00 174.62 172.96 2kmc s LEU 31 N 2.07 3.09 -0.46 4.42 1.43 0.03 -4.92 118.68 124.34 2kmc s LEU 31 Ca 0.12 -0.06 -0.20 0.00 -1.03 0.00 0.00 54.13 52.97 2kmc s LEU 31 Cb -0.17 -1.67 0.03 0.00 0.03 0.00 0.00 46.19 44.42 2kmc s LEU 31 CO 0.12 0.36 0.61 -0.60 0.23 0.00 0.00 176.35 177.07 2kmc s ARG 32 N -0.82 3.20 0.09 1.70 3.52 -1.26 0.40 118.95 125.78 2kmc s ARG 32 Ca 0.12 -0.58 0.06 0.00 -0.13 0.00 0.00 55.73 55.20 2kmc s ARG 32 Cb -0.11 -4.00 -0.03 0.00 -1.56 0.00 0.00 34.95 29.25 2kmc s ARG 32 CO 0.01 -1.05 -0.16 0.14 -0.81 0.00 0.00 175.30 173.43 2kmc s VAL 33 N 2.67 1.34 0.18 7.11 -7.23 0.09 -4.85 120.40 119.71 2kmc s VAL 33 Ca 0.19 -1.44 0.00 0.00 -1.81 0.00 0.00 61.98 58.92 2kmc s VAL 33 Cb -0.16 -1.29 -0.04 0.00 0.56 0.00 0.00 36.38 35.45 2kmc s VAL 33 CO 0.16 -0.19 0.35 -0.94 -0.31 0.00 0.00 175.10 174.16 2kmc s SER 34 N -1.89 6.37 0.55 4.85 1.04 -1.26 -0.27 113.70 123.09 2kmc s SER 34 Ca 0.02 0.31 0.31 0.00 0.48 0.00 0.00 55.95 57.08 2kmc s SER 34 Cb -0.09 -1.97 1.55 0.00 0.10 0.00 0.00 66.02 65.61 2kmc s SER 34 CO 0.03 -0.00 2.08 1.23 0.98 0.00 0.00 173.24 177.56 2kmc h GLY 35 N 2.10 0.00 1.48 7.32 0.00 -1.88 -1.61 103.07 110.48 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 0.69 0.00 0.00 1.22 0.00 0.00 0.00 176.54 178.45 2kmc n ASP 36 N -3.40 0.00 -4.72 0.19 8.00 -1.26 -1.46 116.55 113.90 2kmc n ASP 36 Ca -0.01 -0.21 -0.42 0.00 0.71 0.00 0.00 54.79 54.87 2kmc n ASP 36 Cb 0.24 -0.24 -0.04 0.00 -0.02 0.00 0.00 41.12 41.07 2kmc n ASP 36 CO 0.00 0.00 0.00 -0.22 -0.39 0.00 0.00 177.20 176.59 2kmc s LEU 37 N -2.48 4.42 0.39 0.64 2.96 -0.61 -4.82 118.68 119.19 2kmc s LEU 37 Ca 0.27 1.74 -0.18 0.00 -0.22 0.00 0.00 54.13 55.74 2kmc s LEU 37 Cb 0.18 -3.58 -0.10 0.00 0.50 0.00 0.00 46.19 43.19 2kmc s LEU 37 CO 0.38 -0.19 0.87 -1.38 -1.32 0.00 0.00 176.35 174.71 2kmc s HIS 38 N 0.58 3.34 0.22 5.38 -3.43 -1.26 -0.59 115.29 119.52 2kmc s HIS 38 Ca 0.50 1.45 -0.09 0.00 -0.80 0.00 0.00 55.06 56.12 2kmc s HIS 38 Cb -0.23 -2.72 0.33 0.00 -1.43 0.00 0.00 32.58 28.53 2kmc s HIS 38 CO 0.29 -0.04 1.70 0.82 -2.00 0.00 0.00 174.74 175.51 2kmc h ILE 39 N 1.91 0.60 -0.09 -5.38 1.08 -1.32 0.67 117.51 114.98 2kmc h ILE 39 Ca -0.49 -0.09 0.03 0.00 -0.39 0.00 0.00 64.86 63.92 2kmc h ILE 39 Cb 1.18 0.33 -0.00 0.00 -3.07 0.00 0.00 36.82 35.26 2kmc h ILE 39 CO 0.63 0.05 0.07 1.23 -0.69 0.00 0.00 178.15 179.43 2kmc h GLY 40 N 0.25 0.00 2.00 5.37 0.00 -1.82 0.10 103.07 108.97 2kmc h GLY 40 Ca 0.33 0.00 -0.04 0.00 0.00 0.00 0.00 47.33 47.63 2kmc h GLY 40 CO -0.43 0.00 -0.19 -1.33 0.00 0.00 0.00 176.54 174.59 2kmc h GLY 41 N 0.00 0.00 0.14 4.60 0.00 -1.16 -1.81 103.07 104.85 2kmc h GLY 41 Ca 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.36 2kmc h GLY 41 CO -0.00 0.00 -0.04 -2.08 0.00 0.00 0.00 176.54 174.42 2kmc h VAL 42 N 0.00 1.70 -0.90 4.60 2.07 -0.61 -3.18 116.25 119.94 2kmc h VAL 42 Ca -0.00 -2.11 0.08 0.00 0.82 0.00 0.00 66.70 65.49 2kmc h VAL 42 Cb 1.00 3.13 -0.06 0.00 -1.52 0.00 0.00 31.29 33.84 2kmc h VAL 42 CO 0.02 0.55 0.58 0.24 0.02 0.00 0.00 177.57 178.99 2kmc h MET 43 N -0.86 0.93 -0.79 1.57 2.86 -1.17 -0.07 114.93 117.41 2kmc h MET 43 Ca -0.01 -0.06 -0.01 0.00 -2.06 0.00 0.00 59.70 57.57 2kmc h MET 43 Cb 0.93 -0.21 -0.04 0.00 0.06 0.00 0.00 31.60 32.34 2kmc h MET 43 CO 0.01 0.61 0.45 1.25 1.06 0.00 0.00 176.91 180.29 2kmc h LEU 44 N 0.95 0.96 -1.01 1.22 5.85 -1.43 -2.51 115.31 119.35 2kmc h LEU 44 Ca 0.40 -0.07 -0.09 0.00 0.84 0.00 0.00 57.88 58.96 2kmc h LEU 44 Cb 0.31 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 41.08 2kmc h LEU 44 CO -0.16 0.76 -0.30 0.11 -0.34 0.00 0.00 178.44 178.50 2kmc h LYS 45 N 1.10 0.34 -0.13 1.25 1.57 -0.99 -2.19 116.57 117.52 2kmc h LYS 45 Ca 0.28 -0.13 0.02 0.00 -1.87 0.00 0.00 60.65 58.95 2kmc h LYS 45 Cb -0.01 -0.02 -0.02 0.00 0.08 0.00 0.00 32.23 32.26 2kmc h LYS 45 CO -0.05 0.61 -0.02 -0.07 -0.57 0.00 0.00 179.45 179.36 2kmc h LEU 46 N 0.30 -0.08 -1.15 2.94 -0.00 -0.99 0.17 115.31 116.49 2kmc h LEU 46 Ca 0.04 0.03 -0.03 0.00 -0.00 0.00 0.00 57.88 57.92 2kmc h LEU 46 Cb 0.69 0.06 -0.03 0.00 -0.00 0.00 0.00 40.66 41.38 2kmc h LEU 46 CO 0.05 -0.02 0.23 0.58 -0.00 0.00 0.00 178.44 179.28 2kmc h VAL 47 N 0.02 1.20 -0.23 1.22 2.07 -1.48 -2.66 116.25 116.39 2kmc h VAL 47 Ca 0.06 -0.63 -0.09 0.00 0.82 0.00 0.00 66.70 66.86 2kmc h VAL 47 Cb 0.08 0.52 -0.01 0.00 -1.52 0.00 0.00 31.29 30.36 2kmc h VAL 47 CO -0.12 0.25 -0.24 -0.08 0.02 0.00 0.00 177.57 177.41 2kmc h GLU 48 N 0.82 0.43 0.29 1.57 4.81 -0.66 -2.07 114.58 119.77 2kmc h GLU 48 Ca 0.20 -0.15 -0.01 0.00 -0.13 0.00 0.00 59.36 59.26 2kmc h GLU 48 Cb 0.15 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 29.51 2kmc h GLU 48 CO -0.02 0.64 -0.14 1.96 -0.73 0.00 0.00 179.01 180.73 2kmc h GLN 49 N 0.39 -0.37 0.00 1.92 1.08 -0.33 -2.67 115.11 115.13 2kmc h GLN 49 Ca 0.06 0.03 0.00 0.00 -1.45 0.00 0.00 58.65 57.29 2kmc h GLN 49 Cb 0.63 0.08 0.00 0.00 -0.05 0.00 0.00 27.48 28.14 2kmc h GLN 49 CO 0.04 -0.18 -0.02 -1.33 -0.95 0.00 0.00 178.83 176.39 2kmc n MET 50 N -5.21 0.16 -2.39 1.46 2.81 -1.23 -4.91 117.12 107.81 2kmc n MET 50 Ca -0.10 0.13 -0.21 0.00 -1.81 0.00 0.00 57.70 55.71 2kmc n MET 50 Cb 0.21 -1.68 -0.01 0.00 -0.71 0.00 0.00 33.22 31.02 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 -1.95 -5.93 -4.69 7.83 4.13 -0.78 -4.92 115.26 108.94 2kmc n ASN 51 Ca 0.06 -0.02 -0.42 0.00 1.68 0.00 0.00 54.58 55.88 2kmc n ASN 51 Cb 0.39 -4.93 -0.03 0.00 -1.54 0.00 0.00 39.78 33.67 2kmc n ASN 51 CO 0.00 0.00 0.00 -0.63 0.28 0.00 0.00 177.26 176.91 2kmc s ILE 52 N -3.04 3.70 -0.19 2.41 1.01 -1.20 -4.93 121.20 118.97 2kmc s ILE 52 Ca 0.00 1.13 -0.36 0.00 0.00 0.00 0.00 60.65 61.42 2kmc s ILE 52 Cb 0.00 -3.72 -0.13 0.00 0.01 0.00 0.00 42.46 38.62 2kmc s ILE 52 CO 0.00 0.02 1.90 0.00 0.00 0.00 0.00 174.94 176.86 2kmc n ALA 53 N 5.02 0.64 -1.66 9.38 0.00 -1.26 -4.80 120.51 127.84 2kmc n ALA 53 Ca 0.12 0.24 -0.42 0.00 0.00 0.00 0.00 53.44 53.39 2kmc n ALA 53 Cb 0.44 -2.45 -0.03 0.00 0.00 0.00 0.00 19.45 17.41 2kmc n ALA 53 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 2kmc n GLN 54 N 6.62 2.88 -2.23 0.00 6.02 -1.26 -4.77 117.38 124.64 2kmc n GLN 54 Ca 0.27 1.06 -0.01 0.00 -0.01 0.00 0.00 57.00 58.31 2kmc n GLN 54 Cb 0.24 -3.02 0.05 0.00 1.02 0.00 0.00 30.24 28.53 2kmc n GLN 54 CO 0.00 0.00 0.00 -3.47 -1.01 0.00 0.00 177.06 172.58 2kmc n ASP 55 N 7.52 0.26 -3.79 1.08 2.03 -1.26 -5.03 116.55 117.36 2kmc n ASP 55 Ca 0.20 -2.07 -0.42 0.00 0.52 0.00 0.00 54.79 53.02 2kmc n ASP 55 Cb 0.41 -0.02 0.00 0.00 -0.72 0.00 0.00 41.12 40.80 2kmc n ASP 55 CO 0.00 0.00 0.00 0.79 -1.92 0.00 0.00 177.20 176.07 2kmc n TRP 56 N -0.52 3.21 0.02 -0.67 7.02 -1.26 -4.66 117.44 120.58 2kmc n TRP 56 Ca -0.05 -2.88 0.03 0.00 -1.02 0.00 0.00 57.50 53.58 2kmc n TRP 56 Cb 0.88 -2.24 0.41 0.00 -2.42 0.00 0.00 31.31 27.94 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 5.85 0.43 -3.50 -0.99 0.02 -2.01 -3.37 113.55 109.97 2kmc h SER 57 Ca 0.48 -0.03 -0.61 0.00 -0.84 0.00 0.00 61.79 60.79 2kmc h SER 57 Cb 0.63 -0.11 -0.37 0.00 0.14 0.00 0.00 62.40 62.69 2kmc h SER 57 CO 1.76 0.37 -0.80 -1.81 -1.14 0.00 0.00 176.83 175.21 2kmc s ASP 58 N -6.73 3.52 -0.21 3.07 1.01 -1.26 -4.89 116.67 111.17 2kmc s ASP 58 Ca -0.08 -0.97 -0.25 0.00 0.71 0.00 0.00 52.55 51.96 2kmc s ASP 58 Cb 0.17 -1.19 0.07 0.00 1.01 0.00 0.00 42.92 42.97 2kmc s ASP 58 CO 0.73 -0.18 0.67 -0.72 0.21 0.00 0.00 175.17 175.88 2kmc s TYR 59 N 1.41 -0.71 0.03 4.23 1.13 -1.26 -3.97 117.35 118.21 2kmc s TYR 59 Ca -0.03 1.65 -0.29 0.00 -1.41 0.00 0.00 57.07 56.99 2kmc s TYR 59 Cb -0.17 0.28 0.10 0.00 -1.10 0.00 0.00 41.96 41.06 2kmc s TYR 59 CO -0.07 -0.40 1.08 0.00 -2.51 0.00 0.00 175.55 173.65 2kmc s ALA 60 N 0.03 -1.92 -0.15 9.51 0.00 -0.97 -4.41 121.76 123.85 2kmc s ALA 60 Ca -0.02 0.64 -0.10 0.00 0.00 0.00 0.00 51.96 52.48 2kmc s ALA 60 Cb -0.04 0.42 -0.05 0.00 0.00 0.00 0.00 23.12 23.45 2kmc s ALA 60 CO 0.03 -0.93 0.18 -1.17 0.00 0.00 0.00 175.76 173.87 2kmc s LEU 61 N -2.78 4.30 -0.18 0.00 2.96 -1.26 -2.39 118.68 119.33 2kmc s LEU 61 Ca 0.11 0.41 -0.00 0.00 -0.22 0.00 0.00 54.13 54.43 2kmc s LEU 61 Cb 0.01 -2.17 0.01 0.00 0.50 0.00 0.00 46.19 44.54 2kmc s LEU 61 CO -0.02 0.26 -0.15 0.86 -1.32 0.00 0.00 176.35 175.97 2kmc s TRP 62 N -0.21 2.82 -0.43 5.38 -0.11 0.21 0.07 118.94 126.67 2kmc s TRP 62 Ca 0.13 -1.35 -0.22 0.00 1.22 0.00 0.00 56.10 55.88 2kmc s TRP 62 Cb -0.12 -1.96 0.02 0.00 -1.50 0.00 0.00 33.47 29.91 2kmc s TRP 62 CO 0.02 -0.68 0.70 -0.46 -4.62 0.00 0.00 176.95 171.91 2kmc s TRP 63 N 1.25 3.05 0.05 5.86 -0.11 0.61 -0.64 118.94 129.00 2kmc s TRP 63 Ca 0.03 0.08 -0.21 0.00 1.22 0.00 0.00 56.10 57.23 2kmc s TRP 63 Cb -0.14 -3.44 -0.13 0.00 -1.50 0.00 0.00 33.47 28.26 2kmc s TRP 63 CO -0.08 -0.88 1.41 1.49 -4.62 0.00 0.00 176.95 174.27 2kmc h GLU 64 N 8.86 0.31 0.42 5.86 4.22 -1.78 0.17 114.58 132.65 2kmc h GLU 64 Ca -0.25 -0.13 -0.02 0.00 0.08 0.00 0.00 59.36 59.03 2kmc h GLU 64 Cb 1.09 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 30.34 2kmc h GLU 64 CO 0.91 0.63 -0.20 1.96 -2.18 0.00 0.00 179.01 180.12 2kmc h GLN 65 N -0.01 -0.55 0.00 1.92 4.20 -1.93 -2.89 115.11 115.85 2kmc h GLN 65 Ca 0.03 0.04 0.00 0.00 0.06 0.00 0.00 58.65 58.78 2kmc h GLN 65 Cb 0.53 0.12 0.00 0.00 0.30 0.00 0.00 27.48 28.43 2kmc h GLN 65 CO 0.02 -0.28 0.00 1.63 -0.67 0.00 0.00 178.83 179.53 2kmc n LYS 66 N -5.27 0.06 -3.15 1.46 4.01 -1.25 -4.96 118.16 109.06 2kmc n LYS 66 Ca -0.11 0.13 -0.15 0.00 -0.51 0.00 0.00 58.31 57.67 2kmc n LYS 66 Cb 0.28 -1.58 0.01 0.00 -0.51 0.00 0.00 35.03 33.24 2kmc n LYS 66 CO 0.00 0.00 0.00 0.54 -1.11 0.00 0.00 177.40 176.83 2kmc n ARG 67 N -1.67 -1.97 -3.57 1.97 1.74 0.00 -5.04 116.66 108.13 2kmc n ARG 67 Ca 0.06 1.68 -0.13 0.00 -0.77 0.00 0.00 57.85 58.69 2kmc n ARG 67 Cb 0.30 -4.49 -0.06 0.00 -1.02 0.00 0.00 32.46 27.19 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 -0.90 3.29 -0.58 0.00 0.52 -1.26 -0.28 118.94 119.73 2kmc s TRP 69 Ca -0.04 0.45 -0.27 0.00 0.02 0.00 0.00 56.10 56.26 2kmc s TRP 69 Cb -0.01 -2.52 -0.00 0.00 -1.15 0.00 0.00 33.47 29.78 2kmc s TRP 69 CO 0.03 -0.13 1.62 -0.51 0.02 0.00 0.00 176.95 177.98 2kmc s LEU 70 N 1.74 3.34 -0.01 2.99 2.01 0.11 -4.69 118.68 124.17 2kmc s LEU 70 Ca 0.15 0.33 0.05 0.00 0.01 0.00 0.00 54.13 54.68 2kmc s LEU 70 Cb -0.15 -2.83 0.14 0.00 0.01 0.00 0.00 46.19 43.35 2kmc s LEU 70 CO 0.09 -2.00 1.11 0.18 1.01 0.00 0.00 176.35 176.75 2kmc n LEU 71 N 10.92 2.42 -3.55 1.79 4.77 -1.26 -4.31 117.00 127.77 2kmc n LEU 71 Ca 0.16 -2.04 -0.41 0.00 -0.03 0.00 0.00 56.01 53.69 2kmc n LEU 71 Cb 0.50 -0.11 -0.01 0.00 -2.33 0.00 0.00 43.42 41.47 2kmc n LEU 71 CO 0.71 0.60 2.66 0.29 -1.33 0.00 0.00 177.39 180.32 2kmc n LYS 72 N -0.11 3.83 0.26 3.23 4.01 -1.26 -4.68 118.16 123.44 2kmc n LYS 72 Ca 0.05 -2.95 0.17 0.00 -0.51 0.00 0.00 58.31 55.07 2kmc n LYS 72 Cb 0.34 -2.85 0.70 0.00 -0.51 0.00 0.00 35.03 32.71 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 3.19 0.00 0.00 -0.18 1.35 -1.95 -0.61 112.91 114.71 2kmc h THR 73 Ca 0.67 -0.42 0.00 0.00 -0.55 0.00 0.00 66.41 66.11 2kmc h THR 73 Cb 0.42 1.37 0.00 0.00 -1.73 0.00 0.00 68.15 68.21 2kmc h THR 73 CO 1.67 0.00 -0.46 1.57 -0.25 0.00 0.00 175.52 178.06 2kmc n HIS 74 N -2.94 0.06 -3.57 4.73 -0.00 -1.26 -3.69 115.22 108.55 2kmc n HIS 74 Ca 0.01 0.02 -0.33 0.00 -0.00 0.00 0.00 57.72 57.41 2kmc n HIS 74 Cb 0.27 -0.32 -0.05 0.00 -0.00 0.00 0.00 29.99 29.89 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 -3.02 3.52 0.58 1.57 0.52 -0.24 -4.95 118.94 116.91 2kmc s TRP 75 Ca 0.11 0.73 -0.00 0.00 0.02 0.00 0.00 56.10 56.96 2kmc s TRP 75 Cb 0.17 -2.13 0.04 0.00 -1.15 0.00 0.00 33.47 30.40 2kmc s TRP 75 CO 0.68 0.44 0.82 0.95 0.02 0.00 0.00 176.95 179.86 2kmc s THR 76 N -1.57 2.68 0.31 2.01 -4.23 -1.26 -1.22 115.64 112.36 2kmc s THR 76 Ca 0.39 -0.57 -0.01 0.00 -1.18 0.00 0.00 61.69 60.32 2kmc s THR 76 Cb -0.13 -3.03 0.26 0.00 1.34 0.00 0.00 72.50 70.94 2kmc s THR 76 CO 0.21 -0.03 1.98 -0.07 -0.54 0.00 0.00 174.62 176.17 2kmc h LEU 77 N -0.05 0.90 -0.46 4.79 4.07 0.04 -0.29 115.31 124.32 2kmc h LEU 77 Ca -0.43 -0.03 -0.06 0.00 0.08 0.00 0.00 57.88 57.45 2kmc h LEU 77 Cb 1.30 -0.23 -0.02 0.00 1.08 0.00 0.00 40.66 42.79 2kmc h LEU 77 CO 0.54 0.66 0.05 -2.24 -1.08 0.00 0.00 178.44 176.37 2kmc h ASP 78 N 1.06 0.75 -0.49 -0.43 3.04 -1.53 0.30 116.42 119.13 2kmc h ASP 78 Ca 0.29 -0.28 -0.06 0.00 -3.24 0.00 0.00 57.03 53.74 2kmc h ASP 78 Cb -0.12 -0.20 -0.02 0.00 -1.04 0.00 0.00 39.33 37.95 2kmc h ASP 78 CO -0.06 0.84 0.08 0.50 -2.04 0.00 0.00 179.24 178.56 2kmc h LYS 79 N 0.64 0.81 -0.24 4.15 1.63 -1.71 -3.00 116.57 118.85 2kmc h LYS 79 Ca 0.14 -0.22 -0.14 0.00 -0.85 0.00 0.00 60.65 59.58 2kmc h LYS 79 Cb 0.43 -0.09 -0.01 0.00 -0.60 0.00 0.00 32.23 31.95 2kmc h LYS 79 CO 0.01 0.81 -0.43 0.00 -3.45 0.00 0.00 179.45 176.39 2kmc n GLY 81 N 0.05 0.84 3.68 0.00 0.00 0.09 -5.05 105.19 104.79 2kmc n GLY 81 Ca -0.02 -0.03 -0.41 0.00 0.00 0.00 0.00 46.02 45.56 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 4.95 0.26 1.61 0.11 -1.15 -5.04 120.40 119.13 2kmc s VAL 82 Ca 0.00 1.50 0.00 0.00 -2.93 0.00 0.00 61.98 60.55 2kmc s VAL 82 Cb 0.00 -4.08 -0.00 0.00 -1.53 0.00 0.00 36.38 30.77 2kmc s VAL 82 CO 0.00 0.10 0.00 0.00 -3.33 0.00 0.00 175.10 171.87 2kmc n GLN 83 N 4.84 1.36 0.18 1.54 6.02 -1.26 -4.76 117.38 125.31 2kmc n GLN 83 Ca 0.02 -1.88 0.14 0.00 -0.01 0.00 0.00 57.00 55.27 2kmc n GLN 83 Cb 0.50 0.51 0.61 0.00 1.02 0.00 0.00 30.24 32.88 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 1.14 1.00 -0.28 -1.58 0.00 -1.95 -1.68 119.26 115.91 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 0.65 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.44 2kmc h ALA 84 CO 0.35 0.00 0.00 -0.40 0.00 0.00 0.00 179.25 179.20 2kmc n ASP 85 N -2.47 2.68 -4.71 0.00 5.75 -1.26 -4.69 116.55 111.84 2kmc n ASP 85 Ca 0.01 -1.88 -0.40 0.00 -0.01 0.00 0.00 54.79 52.51 2kmc n ASP 85 Cb 0.19 -0.18 -0.04 0.00 -1.03 0.00 0.00 41.12 40.06 2kmc n ASP 85 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 2kmc s ALA 86 N -1.65 3.32 -0.45 2.12 0.00 -0.63 -5.01 121.76 119.46 2kmc s ALA 86 Ca 0.35 0.17 -0.28 0.00 0.00 0.00 0.00 51.96 52.20 2kmc s ALA 86 Cb 0.20 -3.00 0.01 0.00 0.00 0.00 0.00 23.12 20.33 2kmc s ALA 86 CO 0.29 -0.13 1.46 1.21 0.00 0.00 0.00 175.76 178.60 2kmc s ASN 87 N 0.83 6.20 -0.10 0.00 2.47 -1.26 -4.84 114.94 118.24 2kmc s ASN 87 Ca 0.39 0.70 0.04 0.00 0.42 0.00 0.00 52.86 54.41 2kmc s ASN 87 Cb -0.18 -2.54 -0.00 0.00 -1.45 0.00 0.00 41.25 37.08 2kmc s ASN 87 CO 0.19 -1.57 -0.23 -0.22 -3.72 0.00 0.00 177.10 171.55 2kmc s LEU 88 N 5.87 2.16 -0.05 3.21 2.96 -1.26 -2.47 118.68 129.10 2kmc s LEU 88 Ca 0.61 -0.53 0.06 0.00 -0.22 0.00 0.00 54.13 54.04 2kmc s LEU 88 Cb -0.13 -1.43 -0.02 0.00 0.50 0.00 0.00 46.19 45.11 2kmc s LEU 88 CO 0.30 0.16 -0.23 -0.22 -1.32 0.00 0.00 176.35 175.05 2kmc s LEU 89 N 0.32 2.21 -0.29 -0.68 2.96 0.18 -0.54 118.68 122.84 2kmc s LEU 89 Ca -0.17 -0.44 -0.00 0.00 -0.22 0.00 0.00 54.13 53.29 2kmc s LEU 89 Cb -0.18 -1.41 0.06 0.00 0.50 0.00 0.00 46.19 45.16 2kmc s LEU 89 CO 0.08 0.27 -0.02 0.12 -1.32 0.00 0.00 176.35 175.49 2kmc s PHE 90 N -0.33 3.30 0.02 5.38 5.36 0.15 0.64 117.98 132.49 2kmc s PHE 90 Ca 0.02 -2.06 -0.04 0.00 -0.96 0.00 0.00 56.93 53.88 2kmc s PHE 90 Cb -0.12 -2.13 -0.01 0.00 -0.34 0.00 0.00 43.02 40.42 2kmc s PHE 90 CO 0.02 -0.84 0.06 -0.08 -1.46 0.00 0.00 175.22 172.93 2kmc s THR 91 N 1.19 0.11 -0.32 0.12 -1.32 -1.00 0.21 115.64 114.63 2kmc s THR 91 Ca -0.05 -0.94 -0.39 0.00 -1.21 0.00 0.00 61.69 59.09 2kmc s THR 91 Cb -0.20 -0.57 -0.15 0.00 -1.51 0.00 0.00 72.50 70.07 2kmc s THR 91 CO -0.03 -0.52 1.91 -2.65 -2.21 0.00 0.00 174.62 171.13 2kmc n PRO 92 N 1.22 1.02 -0.23 7.08 -0.02 -1.25 -2.28 135.00 140.53 2kmc n PRO 92 Ca -0.22 0.34 -0.08 0.00 -2.02 0.00 0.00 63.50 61.53 2kmc n PRO 92 Cb 0.57 -2.14 0.04 0.00 -0.02 0.00 0.00 33.50 31.94 2kmc n PRO 92 CO 0.00 0.00 0.00 -0.56 1.98 0.00 0.00 175.50 176.92 2kmc h GLN 93 N 8.85 1.04 -6.02 -0.52 3.07 -1.77 -3.45 115.11 116.31 2kmc h GLN 93 Ca -0.37 -0.24 -0.23 0.00 0.09 0.00 0.00 58.65 57.90 2kmc h GLN 93 Cb 1.33 -0.14 0.01 0.00 0.08 0.00 0.00 27.48 28.76 2kmc h GLN 93 CO 0.99 0.93 -0.86 1.58 0.09 0.00 0.00 178.83 181.56 2kmc n HIS 94 N -4.31 -2.97 -2.33 0.06 -0.00 -1.26 -4.86 115.22 99.55 2kmc n HIS 94 Ca 0.04 1.21 -0.43 0.00 0.46 0.00 0.00 57.72 59.01 2kmc n HIS 94 Cb 0.24 -2.89 -0.02 0.00 -0.12 0.00 0.00 29.99 27.20 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 -2.76 4.10 0.00 1.57 2.36 -1.26 -5.15 119.74 118.60 2kmc s LYS 95 Ca 0.28 1.64 0.00 0.00 -2.55 0.00 0.00 55.97 55.34 2kmc s LYS 95 Cb -0.05 -3.85 0.00 0.00 -1.05 0.00 0.00 37.83 32.88 2kmc s LYS 95 CO 0.83 -0.89 0.00 -1.33 1.55 0.00 0.00 175.35 175.51