#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kmc n ILE -4 N 0.00 1.63 -3.50 -0.61 2.08 -1.26 -4.80 119.36 112.90 2kmc n ILE -4 Ca 0.00 -0.48 -0.42 0.00 0.56 0.00 0.00 62.75 62.42 2kmc n ILE -4 Cb 0.00 -1.73 -0.10 0.00 -0.75 0.00 0.00 39.64 37.05 2kmc n ILE -4 CO 0.00 0.00 0.00 -0.62 0.56 0.00 0.00 176.55 176.49 2kmc s ASP -3 N -6.93 6.07 0.10 4.38 2.15 -1.26 -4.98 116.67 116.20 2kmc s ASP -3 Ca -0.29 -0.67 -0.24 0.00 0.43 0.00 0.00 52.55 51.78 2kmc s ASP -3 Cb 0.08 -2.14 -0.10 0.00 -0.30 0.00 0.00 42.92 40.45 2kmc s ASP -3 CO 0.65 -0.34 1.70 -0.65 -0.17 0.00 0.00 175.17 176.36 2kmc h PRO -2 N 8.55 -0.17 -1.20 4.34 0.11 -2.09 -3.44 132.00 138.09 2kmc h PRO -2 Ca -0.29 0.01 0.15 0.00 0.11 0.00 0.00 66.00 65.98 2kmc h PRO -2 Cb 1.14 0.04 -0.24 0.00 0.11 0.00 0.00 31.00 32.04 2kmc h PRO -2 CO 0.68 -0.11 0.24 0.12 -0.21 0.00 0.00 178.00 178.72 2kmc s PHE -1 N -6.16 -0.70 -0.58 0.65 5.36 -1.26 -5.11 117.98 110.19 2kmc s PHE -1 Ca -0.14 1.25 -0.28 0.00 -0.96 0.00 0.00 56.93 56.80 2kmc s PHE -1 Cb 0.07 0.42 0.01 0.00 -0.34 0.00 0.00 43.02 43.18 2kmc s PHE -1 CO 0.66 -0.35 1.44 0.99 -1.46 0.00 0.00 175.22 176.51 2kmc s THR 0 N 2.20 3.74 -0.35 0.12 2.01 -1.26 -4.97 115.64 117.13 2kmc s THR 0 Ca -0.04 0.61 -0.17 0.00 0.31 0.00 0.00 61.69 62.39 2kmc s THR 0 Cb -0.06 -4.43 -0.00 0.00 0.01 0.00 0.00 72.50 68.02 2kmc s THR 0 CO -0.17 -1.19 0.46 -0.32 -0.69 0.00 0.00 174.62 172.71 2kmc s MET 1 N 5.65 3.57 0.00 4.92 1.75 -1.26 -4.74 119.30 129.19 2kmc s MET 1 Ca 0.52 -0.27 0.00 0.00 -1.25 0.00 0.00 55.69 54.69 2kmc s MET 1 Cb -0.11 -3.82 0.00 0.00 2.84 0.00 0.00 34.83 33.74 2kmc s MET 1 CO 0.24 -0.62 0.00 -0.11 -0.65 0.00 0.00 175.02 173.88 2kmc n LEU 2 N 5.63 0.08 -1.12 4.11 -0.00 -1.26 -5.04 117.00 119.40 2kmc n LEU 2 Ca -0.06 0.00 -0.12 0.00 -0.00 0.00 0.00 56.01 55.83 2kmc n LEU 2 Cb 0.49 0.00 -0.03 0.00 -0.00 0.00 0.00 43.42 43.87 2kmc n LEU 2 CO 0.44 0.01 -0.13 -1.20 -0.00 0.00 0.00 177.39 176.51 2kmc n SER 3 N -1.04 -4.26 -2.98 1.96 7.64 -1.26 -4.92 113.62 108.76 2kmc n SER 3 Ca 0.00 0.18 -0.15 0.00 1.01 0.00 0.00 58.87 59.91 2kmc n SER 3 Cb 0.03 -3.08 -0.02 0.00 -1.01 0.00 0.00 64.21 60.13 2kmc n SER 3 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 2kmc n SER 4 N -0.13 -1.69 -0.13 6.43 2.88 -1.26 -4.93 113.62 114.79 2kmc n SER 4 Ca -0.13 -2.92 0.01 0.00 -1.33 0.00 0.00 58.87 54.50 2kmc n SER 4 Cb 0.48 0.71 0.02 0.00 -0.75 0.00 0.00 64.21 64.68 2kmc n SER 4 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2kmc n GLY 5 N 1.96 1.21 0.12 0.46 0.00 -1.26 -4.69 105.19 102.99 2kmc n GLY 5 Ca 0.17 -0.08 -0.24 0.00 0.00 0.00 0.00 46.02 45.87 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 -0.10 1.95 -4.16 1.61 8.00 -1.26 -4.66 116.55 117.93 2kmc n ASP 6 Ca 0.02 0.29 -0.39 0.00 0.71 0.00 0.00 54.79 55.43 2kmc n ASP 6 Cb 0.20 -0.83 -0.05 0.00 -0.02 0.00 0.00 41.12 40.41 2kmc n ASP 6 CO 0.00 0.00 0.00 -0.76 -0.39 0.00 0.00 177.20 176.05 2kmc s LEU 7 N -7.45 5.74 0.00 0.64 1.43 -1.26 -4.77 118.68 113.01 2kmc s LEU 7 Ca -0.32 -3.48 0.21 0.00 -1.03 0.00 0.00 54.13 49.52 2kmc s LEU 7 Cb 0.09 -1.98 -0.13 0.00 0.03 0.00 0.00 46.19 44.21 2kmc s LEU 7 CO 0.59 -0.26 0.96 0.41 0.23 0.00 0.00 176.35 178.28 2kmc n THR 8 N 2.72 0.00 -1.61 5.49 -1.04 -1.26 -4.67 114.28 113.91 2kmc n THR 8 Ca 0.19 -0.13 -0.44 0.00 -2.04 0.00 0.00 64.05 61.63 2kmc n THR 8 Cb 0.38 1.12 -0.03 0.00 -1.82 0.00 0.00 70.33 69.98 2kmc n THR 8 CO 0.00 0.00 0.00 -1.20 -0.64 0.00 0.00 175.07 173.23 2kmc n SER 9 N -0.81 3.43 -3.19 8.00 7.64 -1.26 -2.58 113.62 124.86 2kmc n SER 9 Ca 0.06 0.42 -0.09 0.00 1.01 0.00 0.00 58.87 60.28 2kmc n SER 9 Cb 0.38 -1.52 0.03 0.00 -1.01 0.00 0.00 64.21 62.09 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 10.33 -2.50 -2.96 -0.43 0.00 -1.26 -4.49 120.51 119.19 2kmc n ALA 10 Ca 0.28 0.05 -0.32 0.00 0.00 0.00 0.00 53.44 53.45 2kmc n ALA 10 Cb 0.42 -3.56 -0.16 0.00 0.00 0.00 0.00 19.45 16.14 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 -3.20 3.24 0.06 0.00 0.15 -1.06 -0.87 113.70 112.02 2kmc s SER 11 Ca 0.23 -0.49 0.01 0.00 0.70 0.00 0.00 55.95 56.39 2kmc s SER 11 Cb -0.03 -1.17 -0.03 0.00 -1.71 0.00 0.00 66.02 63.07 2kmc s SER 11 CO 0.75 0.21 -0.05 -1.66 1.20 0.00 0.00 173.24 173.69 2kmc s TRP 12 N 0.08 0.66 -0.41 3.44 1.48 0.14 -4.92 118.94 119.41 2kmc s TRP 12 Ca -0.10 -0.82 -0.25 0.00 -1.06 0.00 0.00 56.10 53.87 2kmc s TRP 12 Cb -0.16 -0.41 0.02 0.00 -1.16 0.00 0.00 33.47 31.76 2kmc s TRP 12 CO 0.06 -0.21 0.88 -1.21 -4.06 0.00 0.00 176.95 172.41 2kmc s GLU 13 N -3.08 3.66 -0.19 3.25 8.01 -1.26 -0.82 118.70 128.27 2kmc s GLU 13 Ca 0.02 0.29 -0.08 0.00 0.01 0.00 0.00 54.97 55.21 2kmc s GLU 13 Cb 0.01 -3.86 -0.04 0.00 -4.31 0.00 0.00 34.13 25.92 2kmc s GLU 13 CO -0.05 -1.04 0.08 -1.17 0.01 0.00 0.00 175.26 173.09 2kmc s LEU 14 N 3.46 3.90 -0.27 1.80 2.96 0.15 -4.73 118.68 125.96 2kmc s LEU 14 Ca 0.35 0.11 -0.10 0.00 -0.22 0.00 0.00 54.13 54.27 2kmc s LEU 14 Cb -0.12 -2.00 -0.05 0.00 0.50 0.00 0.00 46.19 44.53 2kmc s LEU 14 CO 0.21 0.17 0.17 0.54 -1.32 0.00 0.00 176.35 176.12 2kmc s VAL 15 N 0.41 5.16 -0.19 1.68 0.11 -1.26 -0.16 120.40 126.15 2kmc s VAL 15 Ca 0.04 0.12 -0.03 0.00 -2.93 0.00 0.00 61.98 59.18 2kmc s VAL 15 Cb -0.12 -3.45 -0.01 0.00 -1.53 0.00 0.00 36.38 31.27 2kmc s VAL 15 CO -0.00 0.26 -0.07 -0.69 -3.33 0.00 0.00 175.10 171.28 2kmc s VAL 16 N 1.73 3.33 -0.43 2.04 1.01 0.10 -4.39 120.40 123.79 2kmc s VAL 16 Ca 0.07 -0.53 -0.23 0.00 0.00 0.00 0.00 61.98 61.29 2kmc s VAL 16 Cb -0.16 -2.48 0.02 0.00 0.00 0.00 0.00 36.38 33.76 2kmc s VAL 16 CO 0.10 0.46 0.78 -0.13 0.00 0.00 0.00 175.10 176.31 2kmc s ARG 17 N 1.05 3.50 -0.17 2.72 0.52 -0.36 -0.59 118.95 125.62 2kmc s ARG 17 Ca 0.00 0.01 -0.24 0.00 -0.52 0.00 0.00 55.73 54.98 2kmc s ARG 17 Cb -0.15 -3.90 -0.02 0.00 0.52 0.00 0.00 34.95 31.40 2kmc s ARG 17 CO -0.01 -1.04 0.76 0.08 0.02 0.00 0.00 175.30 175.11 2kmc s VAL 18 N 3.24 4.94 -0.56 3.52 1.01 0.20 0.53 120.40 133.29 2kmc s VAL 18 Ca 0.30 1.47 -0.18 0.00 0.00 0.00 0.00 61.98 63.58 2kmc s VAL 18 Cb -0.12 -4.07 0.10 0.00 0.00 0.00 0.00 36.38 32.29 2kmc s VAL 18 CO 0.21 0.07 0.61 -0.62 0.00 0.00 0.00 175.10 175.37 2kmc s ASP 19 N 1.15 6.19 -0.78 3.32 2.15 0.24 -2.50 116.67 126.42 2kmc s ASP 19 Ca 0.35 -1.45 -0.26 0.00 0.43 0.00 0.00 52.55 51.62 2kmc s ASP 19 Cb -0.16 -2.27 0.03 0.00 -0.30 0.00 0.00 42.92 40.22 2kmc s ASP 19 CO 0.12 -0.98 1.31 -1.00 -0.17 0.00 0.00 175.17 174.46 2kmc s HIS 20 N 2.30 2.31 0.30 -5.34 3.76 -1.26 -4.51 115.29 112.85 2kmc s HIS 20 Ca 0.09 -0.17 0.02 0.00 -0.15 0.00 0.00 55.06 54.85 2kmc s HIS 20 Cb -0.25 -4.64 0.56 0.00 1.11 0.00 0.00 32.58 29.37 2kmc s HIS 20 CO 0.06 -2.06 1.87 0.00 -0.85 0.00 0.00 174.74 173.76 2kmc h ALA 21 N 10.04 1.55 0.00 -1.40 0.00 -1.95 -1.75 119.26 125.75 2kmc h ALA 21 Ca -0.20 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.71 2kmc h ALA 21 Cb 1.04 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 18.60 2kmc h ALA 21 CO 1.30 0.26 -1.01 0.09 0.00 0.00 0.00 179.25 179.89 2kmc n ASN 22 N -4.55 0.73 -0.11 0.00 3.02 -1.26 -4.93 115.26 108.16 2kmc n ASN 22 Ca 0.17 -0.59 0.00 0.00 -0.03 0.00 0.00 54.58 54.12 2kmc n ASN 22 Cb 0.30 0.91 0.00 0.00 -0.61 0.00 0.00 39.78 40.38 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 1.45 1.83 1.79 7.41 0.00 -0.66 -5.09 105.19 111.92 2kmc n GLY 23 Ca 0.03 -1.97 0.00 0.00 0.00 0.00 0.00 46.02 44.08 2kmc n GLY 23 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2kmc n GLU 24 N 0.00 0.00 -2.13 1.61 0.00 -1.26 -4.86 120.64 114.00 2kmc n GLU 24 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 57.16 56.73 2kmc n GLU 24 Cb 0.00 -0.10 -0.03 0.00 0.00 0.00 0.00 31.44 31.32 2kmc n GLU 24 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 177.13 175.99 2kmc s GLN 25 N -1.98 3.82 -0.39 3.44 0.74 -1.26 -4.85 119.66 119.18 2kmc s GLN 25 Ca 0.00 1.66 -0.29 0.00 0.05 0.00 0.00 55.36 56.78 2kmc s GLN 25 Cb 0.00 -4.02 0.01 0.00 1.10 0.00 0.00 33.01 30.09 2kmc s GLN 25 CO 0.00 -1.26 1.44 -1.14 -0.55 0.00 0.00 175.29 173.78 2kmc s GLN 26 N 4.61 3.59 -0.24 1.67 0.74 -1.26 -4.63 119.66 124.13 2kmc s GLN 26 Ca 0.70 1.03 -0.20 0.00 0.05 0.00 0.00 55.36 56.94 2kmc s GLN 26 Cb -0.25 -4.03 -0.02 0.00 1.10 0.00 0.00 33.01 29.81 2kmc s GLN 26 CO 0.29 -1.54 0.63 0.99 -0.55 0.00 0.00 175.29 175.10 2kmc s THR 27 N 5.46 4.99 -0.45 -0.34 2.01 -1.04 -4.85 115.64 121.42 2kmc s THR 27 Ca 0.63 1.15 -0.16 0.00 0.31 0.00 0.00 61.69 63.62 2kmc s THR 27 Cb -0.15 -3.94 0.05 0.00 0.01 0.00 0.00 72.50 68.48 2kmc s THR 27 CO 0.32 0.04 0.38 -1.83 -0.69 0.00 0.00 174.62 172.84 2kmc s GLU 28 N 2.39 2.99 -0.20 4.92 -1.05 -1.26 0.62 118.70 127.11 2kmc s GLU 28 Ca 0.27 -1.19 -0.10 0.00 -0.15 0.00 0.00 54.97 53.80 2kmc s GLU 28 Cb -0.16 -4.07 -0.05 0.00 -0.44 0.00 0.00 34.13 29.41 2kmc s GLU 28 CO 0.09 -0.94 0.13 0.42 0.95 0.00 0.00 175.26 175.90 2kmc s ILE 29 N 1.74 5.38 -0.39 1.83 -1.09 0.24 -4.87 121.20 124.04 2kmc s ILE 29 Ca 0.05 0.18 -0.13 0.00 -2.23 0.00 0.00 60.65 58.52 2kmc s ILE 29 Cb -0.22 -3.46 0.02 0.00 -1.58 0.00 0.00 42.46 37.22 2kmc s ILE 29 CO 0.08 0.43 0.26 -0.89 -1.23 0.00 0.00 174.94 173.59 2kmc s THR 30 N 0.40 4.92 -0.06 2.92 2.01 -1.26 0.03 115.64 124.60 2kmc s THR 30 Ca 0.08 -0.77 0.03 0.00 0.31 0.00 0.00 61.69 61.34 2kmc s THR 30 Cb -0.11 -3.75 -0.03 0.00 0.01 0.00 0.00 72.50 68.62 2kmc s THR 30 CO -0.02 -0.28 -0.13 -0.76 -0.69 0.00 0.00 174.62 172.74 2kmc s LEU 31 N 1.62 2.80 -0.46 4.42 1.43 0.77 -4.91 118.68 124.35 2kmc s LEU 31 Ca 0.03 -0.18 -0.20 0.00 -1.03 0.00 0.00 54.13 52.75 2kmc s LEU 31 Cb -0.19 -1.58 0.03 0.00 0.03 0.00 0.00 46.19 44.48 2kmc s LEU 31 CO 0.08 0.33 0.65 -0.60 0.23 0.00 0.00 176.35 177.04 2kmc s ARG 32 N -0.65 3.24 0.27 1.70 3.52 -1.26 0.33 118.95 126.10 2kmc s ARG 32 Ca 0.10 -0.49 0.08 0.00 -0.13 0.00 0.00 55.73 55.28 2kmc s ARG 32 Cb -0.11 -3.99 -0.06 0.00 -1.56 0.00 0.00 34.95 29.24 2kmc s ARG 32 CO 0.01 -1.07 -0.09 0.14 -0.81 0.00 0.00 175.30 173.48 2kmc s VAL 33 N 2.81 1.78 0.19 7.11 -7.23 -0.00 -4.90 120.40 120.16 2kmc s VAL 33 Ca 0.21 -2.17 0.05 0.00 -1.81 0.00 0.00 61.98 58.26 2kmc s VAL 33 Cb -0.15 -2.37 -0.04 0.00 0.56 0.00 0.00 36.38 34.38 2kmc s VAL 33 CO 0.17 -0.36 0.19 -0.94 -0.31 0.00 0.00 175.10 173.86 2kmc s SER 34 N -3.44 5.72 0.46 4.85 1.04 -1.26 0.23 113.70 121.30 2kmc s SER 34 Ca 0.28 -0.10 0.20 0.00 0.48 0.00 0.00 55.95 56.82 2kmc s SER 34 Cb 0.02 -1.54 1.12 0.00 0.10 0.00 0.00 66.02 65.72 2kmc s SER 34 CO 0.12 0.03 1.97 1.23 0.98 0.00 0.00 173.24 177.57 2kmc h GLY 35 N 2.03 0.00 -1.22 7.32 0.00 -1.23 -2.10 103.07 107.86 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 0.63 0.00 0.00 1.34 0.00 0.00 0.00 176.54 178.51 2kmc n ASP 36 N -3.90 1.77 -4.72 0.19 2.03 -1.26 -0.80 116.55 109.87 2kmc n ASP 36 Ca -0.02 -2.00 -0.41 0.00 0.52 0.00 0.00 54.79 52.88 2kmc n ASP 36 Cb 0.30 -0.22 -0.04 0.00 -0.72 0.00 0.00 41.12 40.43 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 -1.00 4.38 0.41 -2.67 2.96 -0.79 -4.85 118.68 117.12 2kmc s LEU 37 Ca 0.22 1.51 -0.23 0.00 -0.22 0.00 0.00 54.13 55.41 2kmc s LEU 37 Cb 0.12 -3.39 -0.09 0.00 0.50 0.00 0.00 46.19 43.33 2kmc s LEU 37 CO 0.15 -0.16 1.04 -1.38 -1.32 0.00 0.00 176.35 174.67 2kmc s HIS 38 N 0.71 3.23 0.35 5.38 -3.43 -1.26 -0.64 115.29 119.64 2kmc s HIS 38 Ca 0.46 1.63 0.09 0.00 -0.80 0.00 0.00 55.06 56.44 2kmc s HIS 38 Cb -0.20 -3.09 0.81 0.00 -1.43 0.00 0.00 32.58 28.66 2kmc s HIS 38 CO 0.25 -0.60 1.86 0.82 -2.00 0.00 0.00 174.74 175.06 2kmc h ILE 39 N 2.07 0.82 -0.00 -5.38 1.08 -0.83 0.36 117.51 115.64 2kmc h ILE 39 Ca -0.48 -0.24 0.00 0.00 -0.39 0.00 0.00 64.86 63.74 2kmc h ILE 39 Cb 1.21 0.05 -0.00 0.00 -3.07 0.00 0.00 36.82 35.02 2kmc h ILE 39 CO 0.62 0.13 0.00 1.23 -0.69 0.00 0.00 178.15 179.44 2kmc h GLY 40 N 0.71 0.00 1.41 5.37 0.00 -1.60 -1.59 103.07 107.36 2kmc h GLY 40 Ca 0.46 0.00 -0.24 0.00 0.00 0.00 0.00 47.33 47.55 2kmc h GLY 40 CO -0.22 0.00 -0.99 -1.33 0.00 0.00 0.00 176.54 174.00 2kmc h GLY 41 N 0.00 0.59 0.95 4.60 0.00 -1.18 -3.02 103.07 105.01 2kmc h GLY 41 Ca 0.00 -1.04 -0.03 0.00 0.00 0.00 0.00 47.33 46.26 2kmc h GLY 41 CO -0.00 0.92 0.15 -2.08 0.00 0.00 0.00 176.54 175.53 2kmc h VAL 42 N 0.30 1.22 -0.92 4.60 2.07 -1.27 -1.91 116.25 120.34 2kmc h VAL 42 Ca -0.10 -0.71 0.15 0.00 0.82 0.00 0.00 66.70 66.86 2kmc h VAL 42 Cb 1.63 0.85 -0.09 0.00 -1.52 0.00 0.00 31.29 32.15 2kmc h VAL 42 CO 0.18 0.26 0.52 -0.03 0.02 0.00 0.00 177.57 178.52 2kmc h MET 43 N 0.57 0.72 -0.33 1.57 -1.53 -1.34 -1.09 114.93 113.50 2kmc h MET 43 Ca 0.14 -0.04 -0.11 0.00 -3.44 0.00 0.00 59.70 56.25 2kmc h MET 43 Cb 0.25 -0.16 -0.01 0.00 -0.55 0.00 0.00 31.60 31.13 2kmc h MET 43 CO -0.01 0.47 -0.22 1.25 0.14 0.00 0.00 176.91 178.55 2kmc h LEU 44 N 0.74 0.77 -1.33 3.39 5.85 -1.34 -3.21 115.31 120.18 2kmc h LEU 44 Ca 0.50 -0.43 -0.05 0.00 0.84 0.00 0.00 57.88 58.74 2kmc h LEU 44 Cb 0.67 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 41.47 2kmc h LEU 44 CO -0.34 1.03 -0.04 0.11 -0.34 0.00 0.00 178.44 178.86 2kmc h LYS 45 N 0.51 0.40 -0.59 1.25 1.57 -0.43 -0.33 116.57 118.95 2kmc h LYS 45 Ca 0.07 -0.08 0.01 0.00 -1.87 0.00 0.00 60.65 58.78 2kmc h LYS 45 Cb 0.77 -0.06 -0.03 0.00 0.08 0.00 0.00 32.23 32.99 2kmc h LYS 45 CO 0.06 0.46 0.39 -0.07 -0.57 0.00 0.00 179.45 179.72 2kmc h LEU 46 N 0.39 0.66 -0.76 2.94 -0.00 -1.36 0.20 115.31 117.37 2kmc h LEU 46 Ca 0.08 -0.01 -0.11 0.00 -0.00 0.00 0.00 57.88 57.84 2kmc h LEU 46 Cb 0.32 -0.16 -0.02 0.00 -0.00 0.00 0.00 40.66 40.81 2kmc h LEU 46 CO 0.01 0.47 -0.19 0.58 -0.00 0.00 0.00 178.44 179.31 2kmc h VAL 47 N 0.78 1.27 -0.13 1.22 2.07 -1.28 -2.27 116.25 117.91 2kmc h VAL 47 Ca 0.22 -1.28 -0.06 0.00 0.82 0.00 0.00 66.70 66.41 2kmc h VAL 47 Cb -0.07 1.18 -0.00 0.00 -1.52 0.00 0.00 31.29 30.88 2kmc h VAL 47 CO -0.06 0.43 -0.14 -0.33 0.02 0.00 0.00 177.57 177.48 2kmc h GLU 48 N 0.65 0.32 -0.27 1.57 5.08 -0.69 0.69 114.58 121.92 2kmc h GLU 48 Ca 0.10 -0.18 -0.02 0.00 -1.00 0.00 0.00 59.36 58.26 2kmc h GLU 48 Cb 0.68 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.93 2kmc h GLU 48 CO 0.05 0.73 0.09 0.37 -1.00 0.00 0.00 179.01 179.26 2kmc h GLN 49 N -0.08 0.42 0.00 2.33 5.75 -0.58 -2.25 115.11 120.70 2kmc h GLN 49 Ca 0.02 -0.08 -0.11 0.00 -0.15 0.00 0.00 58.65 58.32 2kmc h GLN 49 Cb 0.68 -0.06 -0.02 0.00 1.07 0.00 0.00 27.48 29.15 2kmc h GLN 49 CO 0.03 0.47 -0.52 0.52 -2.65 0.00 0.00 178.83 176.69 2kmc h MET 50 N 0.28 0.00 -5.67 1.69 2.86 -1.49 -3.48 114.93 109.12 2kmc h MET 50 Ca 0.09 0.00 -0.11 0.00 -2.06 0.00 0.00 59.70 57.62 2kmc h MET 50 Cb 0.22 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.88 2kmc h MET 50 CO -0.00 0.52 -0.25 -1.71 1.06 0.00 0.00 176.91 176.52 2kmc n ASN 51 N -3.67 -7.16 -3.78 1.22 5.15 0.23 -5.01 115.26 102.24 2kmc n ASN 51 Ca -0.01 -0.25 -0.30 0.00 -0.60 0.00 0.00 54.58 53.42 2kmc n ASN 51 Cb 0.58 -4.51 -0.15 0.00 -0.53 0.00 0.00 39.78 35.16 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 -2.98 1.01 -0.62 -1.44 1.01 -1.19 -5.06 121.20 111.92 2kmc s ILE 52 Ca 0.01 -1.37 -0.27 0.00 0.00 0.00 0.00 60.65 59.02 2kmc s ILE 52 Cb -0.00 -1.69 -0.00 0.00 0.01 0.00 0.00 42.46 40.77 2kmc s ILE 52 CO 0.78 -0.57 1.62 0.00 0.00 0.00 0.00 174.94 176.78 2kmc s ALA 53 N 1.56 2.47 0.28 9.38 0.00 -1.26 -4.93 121.76 129.27 2kmc s ALA 53 Ca 0.07 -0.80 0.01 0.00 0.00 0.00 0.00 51.96 51.24 2kmc s ALA 53 Cb -0.17 -4.24 -0.03 0.00 0.00 0.00 0.00 23.12 18.68 2kmc s ALA 53 CO -0.20 -3.50 0.28 -0.65 0.00 0.00 0.00 175.76 171.69 2kmc s GLN 54 N 6.35 1.57 -0.74 0.00 -1.52 -1.26 -5.09 119.66 118.97 2kmc s GLN 54 Ca 0.57 -1.76 -0.24 0.00 -1.95 0.00 0.00 55.36 51.98 2kmc s GLN 54 Cb -0.12 0.34 0.06 0.00 -0.22 0.00 0.00 33.01 33.08 2kmc s GLN 54 CO 0.21 -0.58 1.11 0.16 -0.25 0.00 0.00 175.29 175.93 2kmc s ASP 55 N -3.24 6.24 0.09 5.90 -4.77 -1.26 -4.83 116.67 114.79 2kmc s ASP 55 Ca 0.37 -0.97 0.24 0.00 -3.30 0.00 0.00 52.55 48.89 2kmc s ASP 55 Cb 0.03 -2.47 0.27 0.00 -1.09 0.00 0.00 42.92 39.66 2kmc s ASP 55 CO 0.19 -1.53 1.24 0.79 0.70 0.00 0.00 175.17 176.56 2kmc n TRP 56 N 8.18 0.43 -3.62 2.11 7.02 -1.26 -5.03 117.44 125.27 2kmc n TRP 56 Ca 0.04 0.13 0.00 0.00 -1.02 0.00 0.00 57.50 56.64 2kmc n TRP 56 Cb 0.47 -0.57 0.00 0.00 -2.42 0.00 0.00 31.31 28.80 2kmc n TRP 56 CO 0.00 0.00 0.00 0.43 -2.02 0.00 0.00 177.69 176.10 2kmc n SER 57 N -2.03 0.00 0.11 -0.99 7.64 -1.26 -3.38 113.62 113.72 2kmc n SER 57 Ca 0.03 0.00 -0.06 0.00 1.01 0.00 0.00 58.87 59.85 2kmc n SER 57 Cb 0.43 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 63.60 2kmc n SER 57 CO 0.00 0.00 0.00 0.44 -3.01 0.00 0.00 175.04 172.47 2kmc h ASP 58 N 7.27 -0.32 -3.64 6.43 3.32 -1.97 -3.50 116.42 124.00 2kmc h ASP 58 Ca 0.00 -0.01 0.27 0.00 0.02 0.00 0.00 57.03 57.31 2kmc h ASP 58 Cb 0.00 0.08 -0.12 0.00 0.22 0.00 0.00 39.33 39.51 2kmc h ASP 58 CO 0.00 0.14 -0.76 0.00 -1.72 0.00 0.00 179.24 176.90 2kmc n TYR 59 N -5.03 -2.81 -3.78 4.55 9.36 -1.22 -5.03 117.16 113.20 2kmc n TYR 59 Ca -0.05 1.50 0.01 0.00 3.32 0.00 0.00 57.90 62.68 2kmc n TYR 59 Cb 0.16 -2.56 0.00 0.00 -0.63 0.00 0.00 39.34 36.31 2kmc n TYR 59 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 2kmc s ALA 60 N -3.26 -2.18 -0.07 2.98 0.00 -1.21 -4.77 121.76 113.25 2kmc s ALA 60 Ca 0.00 0.30 -0.13 0.00 0.00 0.00 0.00 51.96 52.13 2kmc s ALA 60 Cb 0.00 0.61 -0.05 0.00 0.00 0.00 0.00 23.12 23.68 2kmc s ALA 60 CO 0.00 -1.09 0.32 -0.51 0.00 0.00 0.00 175.76 174.48 2kmc s LEU 61 N -3.30 4.39 -0.30 0.00 2.01 -1.25 -2.77 118.68 117.46 2kmc s LEU 61 Ca 0.20 0.73 -0.07 0.00 0.01 0.00 0.00 54.13 55.00 2kmc s LEU 61 Cb 0.02 -2.42 0.01 0.00 0.01 0.00 0.00 46.19 43.81 2kmc s LEU 61 CO -0.01 0.28 0.08 0.86 1.01 0.00 0.00 176.35 178.56 2kmc s TRP 62 N -0.61 3.15 -0.45 0.29 -0.11 0.28 -0.00 118.94 121.49 2kmc s TRP 62 Ca 0.20 -1.00 -0.25 0.00 1.22 0.00 0.00 56.10 56.27 2kmc s TRP 62 Cb -0.15 -2.25 0.02 0.00 -1.50 0.00 0.00 33.47 29.60 2kmc s TRP 62 CO 0.09 -0.58 0.91 -0.46 -4.62 0.00 0.00 176.95 172.28 2kmc s TRP 63 N 1.49 2.95 0.00 5.86 -0.11 0.90 -0.50 118.94 129.54 2kmc s TRP 63 Ca 0.02 0.41 -0.25 0.00 1.22 0.00 0.00 56.10 57.51 2kmc s TRP 63 Cb -0.17 -3.89 -0.16 0.00 -1.50 0.00 0.00 33.47 27.75 2kmc s TRP 63 CO 0.02 -1.05 1.19 1.49 -4.62 0.00 0.00 176.95 173.98 2kmc h GLU 64 N 8.98 -0.43 -0.80 5.86 4.22 -1.81 0.22 114.58 130.82 2kmc h GLU 64 Ca -0.24 0.03 -0.03 0.00 0.08 0.00 0.00 59.36 59.20 2kmc h GLU 64 Cb 1.08 0.10 -0.04 0.00 0.50 0.00 0.00 28.75 30.39 2kmc h GLU 64 CO 1.01 -0.11 0.39 1.96 -2.18 0.00 0.00 179.01 180.08 2kmc h GLN 65 N -0.81 1.14 0.00 1.92 4.20 -1.93 -2.41 115.11 117.22 2kmc h GLN 65 Ca -0.05 -0.16 0.00 0.00 0.06 0.00 0.00 58.65 58.51 2kmc h GLN 65 Cb 0.52 -0.21 0.00 0.00 0.30 0.00 0.00 27.48 28.09 2kmc h GLN 65 CO 0.08 0.87 -0.50 1.63 -0.67 0.00 0.00 178.83 180.23 2kmc n LYS 66 N -4.32 0.18 -3.38 1.46 4.76 -1.23 -4.98 118.16 110.65 2kmc n LYS 66 Ca 0.08 0.06 -0.16 0.00 -2.87 0.00 0.00 58.31 55.42 2kmc n LYS 66 Cb 0.13 -1.62 0.03 0.00 -1.84 0.00 0.00 35.03 31.73 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 -1.89 -1.53 -3.84 1.97 5.12 0.00 -5.02 116.66 111.47 2kmc n ARG 67 Ca 0.04 0.96 -0.12 0.00 -1.93 0.00 0.00 57.85 56.81 2kmc n ARG 67 Cb 0.40 -4.82 -0.11 0.00 -1.16 0.00 0.00 32.46 26.77 2kmc n ARG 67 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 2kmc s TRP 69 N -0.78 3.28 -0.68 0.00 0.52 -1.26 -0.07 118.94 119.95 2kmc s TRP 69 Ca -0.09 0.28 -0.27 0.00 0.02 0.00 0.00 56.10 56.04 2kmc s TRP 69 Cb -0.05 -2.39 0.02 0.00 -1.15 0.00 0.00 33.47 29.90 2kmc s TRP 69 CO 0.01 -0.06 1.39 -0.51 0.02 0.00 0.00 176.95 177.80 2kmc s LEU 70 N 1.48 3.24 0.00 2.99 2.01 0.99 -4.65 118.68 124.75 2kmc s LEU 70 Ca 0.10 -0.17 0.03 0.00 0.01 0.00 0.00 54.13 54.10 2kmc s LEU 70 Cb -0.15 -2.67 -0.00 0.00 0.01 0.00 0.00 46.19 43.38 2kmc s LEU 70 CO 0.08 -1.88 0.37 0.18 1.01 0.00 0.00 176.35 176.11 2kmc n LEU 71 N 9.90 0.72 -3.64 1.79 4.77 -1.26 -3.83 117.00 125.46 2kmc n LEU 71 Ca 0.08 -0.75 -0.41 0.00 -0.03 0.00 0.00 56.01 54.90 2kmc n LEU 71 Cb 0.50 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.58 2kmc n LEU 71 CO 0.71 0.16 2.58 0.29 -1.33 0.00 0.00 177.39 179.81 2kmc n LYS 72 N -0.44 3.56 0.11 3.23 4.01 -1.26 -4.70 118.16 122.67 2kmc n LYS 72 Ca 0.01 -2.93 0.12 0.00 -0.51 0.00 0.00 58.31 55.00 2kmc n LYS 72 Cb 0.07 -2.97 0.46 0.00 -0.51 0.00 0.00 35.03 32.08 2kmc n LYS 72 CO 0.00 0.00 0.00 0.25 -1.11 0.00 0.00 177.40 176.54 2kmc n THR 73 N 3.68 0.72 0.17 -0.18 -2.24 -1.26 -1.45 114.28 113.71 2kmc n THR 73 Ca 0.56 0.03 0.09 0.00 -2.27 0.00 0.00 64.05 62.46 2kmc n THR 73 Cb 0.32 -0.92 0.09 0.00 -2.10 0.00 0.00 70.33 67.72 2kmc n THR 73 CO 0.00 0.00 0.00 0.45 -0.57 0.00 0.00 175.07 174.95 2kmc h HIS 74 N 0.00 0.00 -4.18 4.78 3.86 -1.95 -1.86 115.15 115.80 2kmc h HIS 74 Ca 0.00 0.00 -0.48 0.00 -1.16 0.00 0.00 60.37 58.73 2kmc h HIS 74 Cb 0.50 0.00 0.05 0.00 1.06 0.00 0.00 27.41 29.02 2kmc h HIS 74 CO 0.00 0.14 0.38 -1.58 0.86 0.00 0.00 177.93 177.73 2kmc s TRP 75 N -3.17 3.10 0.52 2.45 0.52 -0.53 -4.80 118.94 117.02 2kmc s TRP 75 Ca 0.04 1.51 0.02 0.00 0.02 0.00 0.00 56.10 57.69 2kmc s TRP 75 Cb 0.07 -2.96 0.02 0.00 -1.15 0.00 0.00 33.47 29.45 2kmc s TRP 75 CO 0.72 -0.90 0.73 0.95 0.02 0.00 0.00 176.95 178.47 2kmc s THR 76 N -2.43 2.97 0.13 2.01 -4.23 -1.26 -0.76 115.64 112.07 2kmc s THR 76 Ca 0.63 -0.66 -0.20 0.00 -1.18 0.00 0.00 61.69 60.28 2kmc s THR 76 Cb -0.15 -3.10 -0.01 0.00 1.34 0.00 0.00 72.50 70.58 2kmc s THR 76 CO 0.33 -0.07 1.70 -0.07 -0.54 0.00 0.00 174.62 175.98 2kmc h LEU 77 N 0.19 -0.19 -0.93 4.79 4.07 -0.57 0.35 115.31 123.02 2kmc h LEU 77 Ca -0.43 0.07 -0.10 0.00 0.08 0.00 0.00 57.88 57.50 2kmc h LEU 77 Cb 1.29 0.13 -0.01 0.00 1.08 0.00 0.00 40.66 43.15 2kmc h LEU 77 CO 0.53 -0.07 -0.33 -0.78 -1.08 0.00 0.00 178.44 176.71 2kmc h ASP 78 N 0.01 0.39 -0.55 -0.43 3.58 -1.18 0.31 116.42 118.54 2kmc h ASP 78 Ca 0.11 -0.15 -0.11 0.00 0.42 0.00 0.00 57.03 57.30 2kmc h ASP 78 Cb 0.16 -0.11 -0.02 0.00 1.72 0.00 0.00 39.33 41.09 2kmc h ASP 78 CO -0.23 0.70 -0.08 0.50 -2.88 0.00 0.00 179.24 177.26 2kmc h LYS 79 N 0.33 1.03 -0.04 0.28 1.63 -1.64 -2.94 116.57 115.22 2kmc h LYS 79 Ca 0.04 -0.36 -0.20 0.00 -0.85 0.00 0.00 60.65 59.28 2kmc h LYS 79 Cb 0.74 -0.08 -0.00 0.00 -0.60 0.00 0.00 32.23 32.29 2kmc h LYS 79 CO 0.06 1.05 -0.81 0.00 -3.45 0.00 0.00 179.45 176.30 2kmc n GLY 81 N 0.71 0.79 3.71 0.00 0.00 0.05 -5.08 105.19 105.37 2kmc n GLY 81 Ca -0.05 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.58 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 5.08 0.15 1.61 0.11 -0.95 -4.99 120.40 119.41 2kmc s VAL 82 Ca 0.00 1.26 0.00 0.00 -2.93 0.00 0.00 61.98 60.31 2kmc s VAL 82 Cb 0.00 -3.96 -0.00 0.00 -1.53 0.00 0.00 36.38 30.89 2kmc s VAL 82 CO 0.00 0.24 0.02 0.00 -3.33 0.00 0.00 175.10 172.02 2kmc n GLN 83 N 4.05 1.33 0.21 1.54 6.02 -1.26 -4.44 117.38 124.82 2kmc n GLN 83 Ca -0.03 -1.13 0.15 0.00 -0.01 0.00 0.00 57.00 55.98 2kmc n GLN 83 Cb 0.51 0.41 0.61 0.00 1.02 0.00 0.00 30.24 32.79 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 1.13 1.00 -0.47 -1.58 0.00 -1.94 -1.96 119.26 115.44 2kmc h ALA 84 Ca -0.12 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.79 2kmc h ALA 84 Cb 0.39 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.18 2kmc h ALA 84 CO 0.20 0.00 0.00 -0.25 0.00 0.00 0.00 179.25 179.20 2kmc n ASP 85 N -2.66 3.30 -4.72 0.00 8.00 -1.26 -4.52 116.55 114.69 2kmc n ASP 85 Ca 0.01 -1.97 -0.37 0.00 0.71 0.00 0.00 54.79 53.18 2kmc n ASP 85 Cb 0.25 -0.31 -0.07 0.00 -0.02 0.00 0.00 41.12 40.98 2kmc n ASP 85 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2kmc s ALA 86 N -1.38 3.56 -0.60 2.24 0.00 -0.74 -5.01 121.76 119.83 2kmc s ALA 86 Ca 0.40 -0.40 -0.27 0.00 0.00 0.00 0.00 51.96 51.69 2kmc s ALA 86 Cb 0.22 -2.47 -0.02 0.00 0.00 0.00 0.00 23.12 20.86 2kmc s ALA 86 CO 0.30 0.04 1.83 1.21 0.00 0.00 0.00 175.76 179.14 2kmc s ASN 87 N 0.56 5.35 -0.20 0.00 2.47 -1.26 -4.90 114.94 116.96 2kmc s ASN 87 Ca 0.19 0.36 -0.05 0.00 0.42 0.00 0.00 52.86 53.78 2kmc s ASN 87 Cb -0.14 -2.53 -0.02 0.00 -1.45 0.00 0.00 41.25 37.11 2kmc s ASN 87 CO 0.05 -2.31 -0.01 -0.22 -3.72 0.00 0.00 177.10 170.89 2kmc s LEU 88 N 8.78 3.20 -0.13 3.21 2.96 -1.26 -2.73 118.68 132.72 2kmc s LEU 88 Ca 0.66 -0.22 -0.05 0.00 -0.22 0.00 0.00 54.13 54.30 2kmc s LEU 88 Cb -0.13 -1.81 -0.04 0.00 0.50 0.00 0.00 46.19 44.72 2kmc s LEU 88 CO 0.21 0.07 0.05 -0.22 -1.32 0.00 0.00 176.35 175.14 2kmc s LEU 89 N 0.99 3.83 -0.38 -0.68 2.96 0.34 -1.22 118.68 124.52 2kmc s LEU 89 Ca 0.01 0.19 -0.09 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 44.67 2kmc s LEU 89 CO 0.01 0.31 0.19 0.12 -1.32 0.00 0.00 176.35 175.67 2kmc s PHE 90 N -0.46 3.29 0.01 5.38 5.36 0.19 0.99 117.98 132.74 2kmc s PHE 90 Ca 0.10 -1.34 -0.04 0.00 -0.96 0.00 0.00 56.93 54.69 2kmc s PHE 90 Cb -0.12 -2.58 -0.01 0.00 -0.34 0.00 0.00 43.02 39.98 2kmc s PHE 90 CO 0.02 -0.75 0.06 -0.08 -1.46 0.00 0.00 175.22 173.01 2kmc s THR 91 N 1.45 0.09 0.20 0.12 -1.32 -1.12 0.80 115.64 115.88 2kmc s THR 91 Ca 0.01 -0.76 -0.31 0.00 -1.21 0.00 0.00 61.69 59.42 2kmc s THR 91 Cb -0.21 -0.34 -0.10 0.00 -1.51 0.00 0.00 72.50 70.35 2kmc s THR 91 CO 0.04 -0.42 1.45 -2.16 -2.21 0.00 0.00 174.62 171.31 2kmc s PRO 92 N -1.36 4.28 -1.13 7.08 0.04 -1.26 -3.36 135.00 139.29 2kmc s PRO 92 Ca -0.15 2.25 -0.21 0.00 0.04 0.00 0.00 61.00 62.93 2kmc s PRO 92 Cb -0.08 -3.15 -0.07 0.00 0.04 0.00 0.00 34.50 31.24 2kmc s PRO 92 CO 0.00 -0.44 1.91 0.00 0.04 0.00 0.00 177.00 178.51 2kmc n GLN 93 N 2.98 1.98 0.09 4.56 10.64 -1.26 -4.59 117.38 131.78 2kmc n GLN 93 Ca 0.09 -2.50 -0.14 0.00 -1.83 0.00 0.00 57.00 52.62 2kmc n GLN 93 Cb 0.40 -3.48 -0.14 0.00 -0.86 0.00 0.00 30.24 26.17 2kmc n GLN 93 CO 0.00 0.00 0.00 1.25 -1.83 0.00 0.00 177.06 176.48 2kmc h HIS 94 N 8.63 0.40 -2.89 2.61 2.76 -2.02 -3.38 115.15 121.27 2kmc h HIS 94 Ca 0.33 -0.29 -0.61 0.00 -2.20 0.00 0.00 60.37 57.60 2kmc h HIS 94 Cb 0.84 -0.02 -0.42 0.00 1.55 0.00 0.00 27.41 29.37 2kmc h HIS 94 CO 1.28 1.23 -0.61 1.63 -1.30 0.00 0.00 177.93 180.15 2kmc n LYS 95 N -3.49 1.79 0.00 5.26 4.76 -1.26 -5.27 118.16 119.94 2kmc n LYS 95 Ca -0.07 -4.39 0.15 0.00 -2.87 0.00 0.00 58.31 51.13 2kmc n LYS 95 Cb 1.01 -2.22 0.78 0.00 -1.84 0.00 0.00 35.03 32.76 2kmc n LYS 95 CO 0.00 0.00 0.00 -0.12 -1.37 0.00 0.00 177.40 175.91