#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 -9.27 -0.00 -0.61 2.08 -1.26 -4.91 119.36 105.39 2kmc n ILE -4 Ca 0.00 1.37 -0.04 0.00 0.56 0.00 0.00 62.75 64.64 2kmc n ILE -4 Cb 0.00 -6.09 -0.01 0.00 -0.75 0.00 0.00 39.64 32.79 2kmc n ILE -4 CO 0.00 0.00 0.00 0.47 0.56 0.00 0.00 176.55 177.58 2kmc n ASP -3 N 0.55 1.05 0.00 4.38 8.00 -1.26 -4.70 116.55 124.56 2kmc n ASP -3 Ca -0.02 0.15 0.13 0.00 0.71 0.00 0.00 54.79 55.77 2kmc n ASP -3 Cb 0.03 -0.36 0.73 0.00 -0.02 0.00 0.00 41.12 41.49 2kmc n ASP -3 CO 0.00 0.00 0.00 -2.65 -0.39 0.00 0.00 177.20 174.16 2kmc n PRO -2 N -3.60 0.56 -4.40 -0.24 -0.02 -1.26 -4.80 135.00 121.24 2kmc n PRO -2 Ca -0.07 0.02 -0.31 0.00 -2.02 0.00 0.00 63.50 61.12 2kmc n PRO -2 Cb 0.30 -1.50 -0.04 0.00 -0.02 0.00 0.00 33.50 32.23 2kmc n PRO -2 CO 0.00 0.00 0.00 -0.06 1.98 0.00 0.00 175.50 177.42 2kmc s PHE -1 N -2.36 1.69 0.30 6.00 0.08 -1.26 -5.16 117.98 117.28 2kmc s PHE -1 Ca 0.31 -0.93 0.09 0.00 0.12 0.00 0.00 56.93 56.52 2kmc s PHE -1 Cb 0.18 -1.73 -0.06 0.00 -0.57 0.00 0.00 43.02 40.85 2kmc s PHE -1 CO 0.37 -0.10 -0.11 0.95 -0.10 0.00 0.00 175.22 176.23 2kmc s THR 0 N -2.85 2.09 -0.24 0.64 -4.23 -1.26 -4.96 115.64 104.83 2kmc s THR 0 Ca 0.16 -2.22 -0.02 0.00 -1.18 0.00 0.00 61.69 58.42 2kmc s THR 0 Cb -0.01 -2.48 0.00 0.00 1.34 0.00 0.00 72.50 71.35 2kmc s THR 0 CO 0.10 -0.29 0.08 0.23 -0.54 0.00 0.00 174.62 174.20 2kmc n MET 1 N -0.67 -2.38 -0.03 3.99 2.81 -1.26 -4.98 117.12 114.60 2kmc n MET 1 Ca -0.05 2.07 -0.14 0.00 -1.81 0.00 0.00 57.70 57.76 2kmc n MET 1 Cb 0.63 -4.23 -0.10 0.00 -0.71 0.00 0.00 33.22 28.80 2kmc n MET 1 CO 0.00 0.00 0.00 1.25 1.51 0.00 0.00 175.97 178.73 2kmc h LEU 2 N 2.05 0.22 -3.13 4.03 5.85 -1.91 -3.49 115.31 118.93 2kmc h LEU 2 Ca 0.00 -0.68 -0.29 0.00 0.84 0.00 0.00 57.88 57.75 2kmc h LEU 2 Cb 0.14 -0.07 0.01 0.00 0.37 0.00 0.00 40.66 41.11 2kmc h LEU 2 CO 0.09 0.87 -0.63 -1.20 -0.34 0.00 0.00 178.44 177.22 2kmc n SER 3 N -4.56 -6.10 0.25 1.25 7.64 -1.26 -4.88 113.62 105.96 2kmc n SER 3 Ca -0.09 -0.61 0.15 0.00 1.01 0.00 0.00 58.87 59.32 2kmc n SER 3 Cb 0.44 -3.35 0.50 0.00 -1.01 0.00 0.00 64.21 60.79 2kmc n SER 3 CO 0.00 0.00 0.00 0.77 -3.01 0.00 0.00 175.04 172.80 2kmc h SER 4 N -0.19 0.00 -1.33 6.43 4.64 -2.02 -3.49 113.55 117.59 2kmc h SER 4 Ca -0.38 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.94 2kmc h SER 4 Cb 1.23 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.32 2kmc h SER 4 CO 0.36 0.04 0.00 0.61 -0.87 0.00 0.00 176.83 176.96 2kmc n GLY 5 N 0.37 -1.80 0.12 -0.77 0.00 -1.26 -4.63 105.19 97.21 2kmc n GLY 5 Ca 0.01 -1.85 -0.15 0.00 0.00 0.00 0.00 46.02 44.04 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 0.07 1.27 0.00 1.61 8.00 -1.26 -4.98 116.55 121.27 2kmc n ASP 6 Ca 0.00 0.07 0.00 0.00 0.71 0.00 0.00 54.79 55.57 2kmc n ASP 6 Cb 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 41.12 41.04 2kmc n ASP 6 CO 0.00 0.00 0.00 0.18 -0.39 0.00 0.00 177.20 176.99 2kmc n LEU 7 N -3.13 0.00 -1.15 0.64 4.77 -1.26 -4.48 117.00 112.40 2kmc n LEU 7 Ca -0.34 0.00 -0.01 0.00 -0.03 0.00 0.00 56.01 55.63 2kmc n LEU 7 Cb 1.06 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 42.15 2kmc n LEU 7 CO 0.38 0.00 0.63 0.41 -1.33 0.00 0.00 177.39 177.48 2kmc n THR 8 N 0.00 1.29 -1.08 -5.08 -1.04 -1.26 -2.23 114.28 104.88 2kmc n THR 8 Ca 0.00 -0.17 0.02 0.00 -2.04 0.00 0.00 64.05 61.86 2kmc n THR 8 Cb 0.00 -1.10 0.02 0.00 -1.82 0.00 0.00 70.33 67.43 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 0.68 0.80 -1.02 8.00 7.64 -1.26 -4.83 113.62 123.62 2kmc n SER 9 Ca 0.02 -1.82 -0.00 0.00 1.01 0.00 0.00 58.87 58.07 2kmc n SER 9 Cb 0.52 -0.12 0.00 0.00 -1.01 0.00 0.00 64.21 63.60 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 -0.34 -0.03 -2.69 -0.43 0.00 -0.95 -5.08 120.51 111.00 2kmc n ALA 10 Ca 0.03 -0.02 -0.42 0.00 0.00 0.00 0.00 53.44 53.03 2kmc n ALA 10 Cb 0.53 0.01 -0.03 0.00 0.00 0.00 0.00 19.45 19.96 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 -1.03 6.38 0.33 0.00 0.01 -1.26 -4.07 113.70 114.07 2kmc s SER 11 Ca 0.00 -1.25 -0.26 0.00 1.31 0.00 0.00 55.95 55.76 2kmc s SER 11 Cb -0.00 -2.50 -0.10 0.00 0.21 0.00 0.00 66.02 63.63 2kmc s SER 11 CO 0.00 -1.48 0.95 -1.66 0.41 0.00 0.00 173.24 171.45 2kmc s TRP 12 N 4.51 3.66 -0.53 2.43 1.48 0.61 -4.30 118.94 126.80 2kmc s TRP 12 Ca 0.36 1.77 -0.28 0.00 -1.06 0.00 0.00 56.10 56.89 2kmc s TRP 12 Cb -0.06 -2.92 0.01 0.00 -1.16 0.00 0.00 33.47 29.33 2kmc s TRP 12 CO -0.00 0.18 1.49 -1.21 -4.06 0.00 0.00 176.95 173.34 2kmc s GLU 13 N -2.12 3.28 -0.31 3.25 2.02 -1.26 -1.30 118.70 122.26 2kmc s GLU 13 Ca 0.51 0.61 -0.12 0.00 0.02 0.00 0.00 54.97 55.99 2kmc s GLU 13 Cb -0.18 -4.14 -0.03 0.00 0.10 0.00 0.00 34.13 29.87 2kmc s GLU 13 CO 0.23 -1.95 0.21 -1.17 0.02 0.00 0.00 175.26 172.60 2kmc s LEU 14 N 6.32 4.24 -0.28 1.80 2.96 0.15 -4.75 118.68 129.12 2kmc s LEU 14 Ca 0.57 -0.21 -0.21 0.00 -0.22 0.00 0.00 54.13 54.06 2kmc s LEU 14 Cb -0.12 -2.12 -0.01 0.00 0.50 0.00 0.00 46.19 44.43 2kmc s LEU 14 CO 0.26 -0.14 0.68 0.54 -1.32 0.00 0.00 176.35 176.38 2kmc s VAL 15 N 1.74 4.92 -0.17 1.68 0.11 -1.26 -0.81 120.40 126.61 2kmc s VAL 15 Ca 0.07 1.11 -0.00 0.00 -2.93 0.00 0.00 61.98 60.22 2kmc s VAL 15 Cb -0.17 -4.01 0.00 0.00 -1.53 0.00 0.00 36.38 30.67 2kmc s VAL 15 CO 0.11 -0.08 -0.14 -0.69 -3.33 0.00 0.00 175.10 170.96 2kmc s VAL 16 N 2.66 2.71 -0.29 2.04 1.01 0.96 -4.45 120.40 125.04 2kmc s VAL 16 Ca 0.28 -0.74 -0.17 0.00 0.00 0.00 0.00 61.98 61.35 2kmc s VAL 16 Cb -0.15 -2.16 -0.03 0.00 0.00 0.00 0.00 36.38 34.04 2kmc s VAL 16 CO 0.10 0.50 0.46 -0.60 0.00 0.00 0.00 175.10 175.56 2kmc s ARG 17 N 1.00 3.94 -0.21 2.72 3.52 -0.66 -0.73 118.95 128.53 2kmc s ARG 17 Ca -0.02 0.10 -0.24 0.00 -0.13 0.00 0.00 55.73 55.44 2kmc s ARG 17 Cb -0.15 -3.69 -0.01 0.00 -1.56 0.00 0.00 34.95 29.54 2kmc s ARG 17 CO -0.03 -0.39 0.80 0.08 -0.81 0.00 0.00 175.30 174.95 2kmc s VAL 18 N 2.23 4.88 -0.22 7.11 1.01 0.23 0.11 120.40 135.74 2kmc s VAL 18 Ca 0.18 1.53 -0.13 0.00 0.00 0.00 0.00 61.98 63.56 2kmc s VAL 18 Cb -0.16 -4.10 -0.04 0.00 0.00 0.00 0.00 36.38 32.08 2kmc s VAL 18 CO 0.10 -0.02 0.28 -0.62 0.00 0.00 0.00 175.10 174.85 2kmc s ASP 19 N 1.27 6.27 -0.50 3.32 2.15 0.18 -1.63 116.67 127.73 2kmc s ASP 19 Ca 0.35 0.31 -0.13 0.00 0.43 0.00 0.00 52.55 53.50 2kmc s ASP 19 Cb -0.16 -2.17 0.12 0.00 -0.30 0.00 0.00 42.92 40.41 2kmc s ASP 19 CO 0.09 -0.02 0.43 -1.00 -0.17 0.00 0.00 175.17 174.50 2kmc s HIS 20 N 1.24 3.31 -0.81 -5.34 3.76 -1.26 -4.36 115.29 111.83 2kmc s HIS 20 Ca 0.13 -1.44 -0.25 0.00 -0.15 0.00 0.00 55.06 53.35 2kmc s HIS 20 Cb -0.14 -3.58 -0.01 0.00 1.11 0.00 0.00 32.58 29.95 2kmc s HIS 20 CO 0.06 -0.98 1.74 0.00 -0.85 0.00 0.00 174.74 174.72 2kmc s ALA 21 N 1.52 2.15 0.00 -1.40 0.00 -1.26 -3.39 121.76 119.38 2kmc s ALA 21 Ca 0.04 -1.34 0.00 0.00 0.00 0.00 0.00 51.96 50.66 2kmc s ALA 21 Cb -0.28 -4.43 0.00 0.00 0.00 0.00 0.00 23.12 18.41 2kmc s ALA 21 CO 0.02 -4.11 0.00 -1.71 0.00 0.00 0.00 175.76 169.96 2kmc n ASN 22 N 12.08 0.00 0.00 0.00 2.85 -1.26 -5.01 115.26 123.93 2kmc n ASN 22 Ca 0.27 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.74 2kmc n ASN 22 Cb 0.50 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.52 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 -0.36 1.87 3.61 8.20 0.00 -1.22 -5.13 105.19 112.16 2kmc n GLY 23 Ca 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.74 2kmc n GLY 23 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2kmc s GLU 24 N -0.46 2.03 0.71 1.61 -1.05 -1.26 -5.14 118.70 115.15 2kmc s GLU 24 Ca 0.00 -2.26 -0.14 0.00 -0.15 0.00 0.00 54.97 52.42 2kmc s GLU 24 Cb 0.00 -0.97 0.03 0.00 -0.44 0.00 0.00 34.13 32.75 2kmc s GLU 24 CO 0.00 -0.43 1.12 1.14 0.95 0.00 0.00 175.26 178.04 2kmc s GLN 25 N -3.77 2.48 0.37 -4.83 0.00 -1.26 -4.65 119.66 108.00 2kmc s GLN 25 Ca 0.17 1.40 -0.10 0.00 -0.00 0.00 0.00 55.36 56.83 2kmc s GLN 25 Cb 0.02 -1.91 -0.07 0.00 0.00 0.00 0.00 33.01 31.06 2kmc s GLN 25 CO 0.10 -1.50 0.72 -0.65 0.00 0.00 0.00 175.29 173.96 2kmc s GLN 26 N -4.29 3.78 -0.09 9.60 -0.21 -1.26 -4.52 119.66 122.66 2kmc s GLN 26 Ca 0.67 0.40 0.04 0.00 0.02 0.00 0.00 55.36 56.49 2kmc s GLN 26 Cb -0.21 -2.45 0.00 0.00 1.00 0.00 0.00 33.01 31.35 2kmc s GLN 26 CO 0.46 0.05 -0.23 0.99 -2.12 0.00 0.00 175.29 174.45 2kmc s THR 27 N -2.25 1.93 -0.53 -0.19 2.01 -0.64 -4.93 115.64 111.04 2kmc s THR 27 Ca 0.50 -0.95 -0.17 0.00 0.31 0.00 0.00 61.69 61.38 2kmc s THR 27 Cb -0.10 -1.67 0.10 0.00 0.01 0.00 0.00 72.50 70.84 2kmc s THR 27 CO 0.29 0.53 0.52 -1.61 -0.69 0.00 0.00 174.62 173.66 2kmc s GLU 28 N 0.31 3.01 -0.24 4.92 8.01 -1.26 0.75 118.70 134.20 2kmc s GLU 28 Ca -0.16 -1.47 -0.10 0.00 0.01 0.00 0.00 54.97 53.25 2kmc s GLU 28 Cb -0.17 -4.23 -0.04 0.00 -4.31 0.00 0.00 34.13 25.37 2kmc s GLU 28 CO 0.08 -1.29 0.14 0.42 0.01 0.00 0.00 175.26 174.62 2kmc s ILE 29 N 1.91 5.08 -0.46 -1.63 -1.09 0.09 -4.94 121.20 120.16 2kmc s ILE 29 Ca 0.06 0.08 -0.17 0.00 -2.23 0.00 0.00 60.65 58.40 2kmc s ILE 29 Cb -0.26 -3.37 0.05 0.00 -1.58 0.00 0.00 42.46 37.30 2kmc s ILE 29 CO 0.05 0.34 0.44 -0.89 -1.23 0.00 0.00 174.94 173.66 2kmc s THR 30 N 1.19 5.12 -0.13 2.92 2.01 -1.26 -0.03 115.64 125.46 2kmc s THR 30 Ca 0.06 -0.71 -0.04 0.00 0.31 0.00 0.00 61.69 61.32 2kmc s THR 30 Cb -0.14 -4.12 -0.03 0.00 0.01 0.00 0.00 72.50 68.22 2kmc s THR 30 CO 0.05 -0.56 -0.00 -0.76 -0.69 0.00 0.00 174.62 172.66 2kmc s LEU 31 N 1.99 3.49 -0.47 4.42 1.43 0.01 -4.92 118.68 124.63 2kmc s LEU 31 Ca 0.09 0.02 -0.21 0.00 -1.03 0.00 0.00 54.13 53.00 2kmc s LEU 31 Cb -0.21 -1.83 0.03 0.00 0.03 0.00 0.00 46.19 44.21 2kmc s LEU 31 CO 0.10 0.25 0.67 -0.13 0.23 0.00 0.00 176.35 177.47 2kmc s ARG 32 N -0.12 3.25 0.05 1.70 0.52 -1.26 0.31 118.95 123.41 2kmc s ARG 32 Ca 0.04 -0.49 0.06 0.00 -0.52 0.00 0.00 55.73 54.83 2kmc s ARG 32 Cb -0.13 -4.00 -0.03 0.00 0.52 0.00 0.00 34.95 31.32 2kmc s ARG 32 CO 0.02 -1.11 -0.18 0.14 0.02 0.00 0.00 175.30 174.19 2kmc s VAL 33 N 2.89 1.41 0.27 3.52 -7.23 -0.42 -4.79 120.40 116.04 2kmc s VAL 33 Ca 0.22 -1.18 -0.05 0.00 -1.81 0.00 0.00 61.98 59.16 2kmc s VAL 33 Cb -0.15 -1.26 -0.05 0.00 0.56 0.00 0.00 36.38 35.48 2kmc s VAL 33 CO 0.17 0.05 0.53 -0.44 -0.31 0.00 0.00 175.10 175.11 2kmc s SER 34 N -1.31 6.45 0.57 4.85 0.01 -1.26 -0.28 113.70 122.73 2kmc s SER 34 Ca 0.04 0.69 0.26 0.00 1.31 0.00 0.00 55.95 58.26 2kmc s SER 34 Cb -0.09 -2.13 1.64 0.00 0.21 0.00 0.00 66.02 65.65 2kmc s SER 34 CO 0.02 -0.16 2.18 1.23 0.41 0.00 0.00 173.24 176.91 2kmc h GLY 35 N 1.81 0.00 -2.15 3.44 0.00 -1.88 -0.71 103.07 103.58 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 0.67 0.00 0.00 1.22 0.00 0.00 0.00 176.54 178.43 2kmc n ASP 36 N -4.01 3.21 -4.69 0.19 8.00 -1.26 -0.79 116.55 117.20 2kmc n ASP 36 Ca -0.01 -2.29 -0.41 0.00 0.71 0.00 0.00 54.79 52.79 2kmc n ASP 36 Cb 0.18 -0.46 -0.04 0.00 -0.02 0.00 0.00 41.12 40.77 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 -1.36 4.24 0.41 0.64 2.96 -0.27 -4.88 118.68 120.41 2kmc s LEU 37 Ca 0.32 1.16 -0.23 0.00 -0.22 0.00 0.00 54.13 55.16 2kmc s LEU 37 Cb 0.21 -3.14 -0.09 0.00 0.50 0.00 0.00 46.19 43.67 2kmc s LEU 37 CO 0.15 -0.26 1.03 -1.38 -1.32 0.00 0.00 176.35 174.57 2kmc s HIS 38 N 1.49 3.28 0.25 5.38 -3.43 -1.26 -1.93 115.29 119.08 2kmc s HIS 38 Ca 0.37 1.65 -0.02 0.00 -0.80 0.00 0.00 55.06 56.25 2kmc s HIS 38 Cb -0.17 -3.07 0.49 0.00 -1.43 0.00 0.00 32.58 28.40 2kmc s HIS 38 CO 0.15 -0.51 1.75 0.82 -2.00 0.00 0.00 174.74 174.95 2kmc h ILE 39 N 2.12 0.72 -0.19 -5.38 1.08 -0.21 0.00 117.51 115.66 2kmc h ILE 39 Ca -0.48 -0.19 0.05 0.00 -0.39 0.00 0.00 64.86 63.85 2kmc h ILE 39 Cb 1.21 0.10 -0.01 0.00 -3.07 0.00 0.00 36.82 35.05 2kmc h ILE 39 CO 0.62 0.10 0.15 1.23 -0.69 0.00 0.00 178.15 179.56 2kmc h GLY 40 N 0.57 0.00 1.46 5.37 0.00 -1.34 0.90 103.07 110.03 2kmc h GLY 40 Ca 0.44 0.00 -0.30 0.00 0.00 0.00 0.00 47.33 47.47 2kmc h GLY 40 CO -0.37 0.00 -1.31 -1.33 0.00 0.00 0.00 176.54 173.53 2kmc h GLY 41 N 0.00 0.47 0.98 4.60 0.00 -1.23 -3.14 103.07 104.75 2kmc h GLY 41 Ca 0.09 -1.15 -0.03 0.00 0.00 0.00 0.00 47.33 46.24 2kmc h GLY 41 CO -0.00 1.00 0.22 -2.08 0.00 0.00 0.00 176.54 175.68 2kmc h VAL 42 N 0.13 1.22 -0.87 4.60 2.07 -0.86 -2.67 116.25 119.86 2kmc h VAL 42 Ca -0.18 -0.68 0.12 0.00 0.82 0.00 0.00 66.70 66.78 2kmc h VAL 42 Cb 2.02 0.65 -0.08 0.00 -1.52 0.00 0.00 31.29 32.36 2kmc h VAL 42 CO 0.23 0.26 0.50 0.24 0.02 0.00 0.00 177.57 178.82 2kmc h MET 43 N 0.74 0.76 -0.32 1.57 2.86 -0.93 -0.68 114.93 118.93 2kmc h MET 43 Ca 0.18 -0.05 -0.12 0.00 -2.06 0.00 0.00 59.70 57.66 2kmc h MET 43 Cb 0.20 -0.17 -0.01 0.00 0.06 0.00 0.00 31.60 31.67 2kmc h MET 43 CO -0.02 0.50 -0.29 1.25 1.06 0.00 0.00 176.91 179.41 2kmc h LEU 44 N 0.78 0.68 -1.25 1.22 5.85 -1.45 -3.08 115.31 118.06 2kmc h LEU 44 Ca 0.44 -0.26 -0.07 0.00 0.84 0.00 0.00 57.88 58.83 2kmc h LEU 44 Cb 0.50 -0.19 -0.01 0.00 0.37 0.00 0.00 40.66 41.33 2kmc h LEU 44 CO -0.29 0.94 -0.20 0.11 -0.34 0.00 0.00 178.44 178.66 2kmc h LYS 45 N 0.57 0.27 0.18 1.25 1.57 -0.80 -0.26 116.57 119.34 2kmc h LYS 45 Ca 0.07 -0.08 -0.00 0.00 -1.87 0.00 0.00 60.65 58.77 2kmc h LYS 45 Cb 0.79 -0.03 -0.01 0.00 0.08 0.00 0.00 32.23 33.06 2kmc h LYS 45 CO 0.06 0.47 -0.13 -0.07 -0.57 0.00 0.00 179.45 179.21 2kmc h LEU 46 N 0.25 -0.32 -0.87 2.94 -0.00 -1.35 -1.25 115.31 114.71 2kmc h LEU 46 Ca 0.04 0.02 0.04 0.00 -0.00 0.00 0.00 57.88 57.98 2kmc h LEU 46 Cb 0.50 0.10 -0.05 0.00 -0.00 0.00 0.00 40.66 41.21 2kmc h LEU 46 CO 0.03 -0.20 0.56 0.58 -0.00 0.00 0.00 178.44 179.41 2kmc h VAL 47 N -0.31 1.13 -0.16 1.22 2.07 -1.42 -2.25 116.25 116.52 2kmc h VAL 47 Ca -0.01 -0.37 -0.04 0.00 0.82 0.00 0.00 66.70 67.10 2kmc h VAL 47 Cb 0.27 -0.04 -0.01 0.00 -1.52 0.00 0.00 31.29 29.99 2kmc h VAL 47 CO 0.00 0.20 -0.10 -0.08 0.02 0.00 0.00 177.57 177.61 2kmc h GLU 48 N 1.08 0.25 0.28 1.57 4.81 -0.77 0.27 114.58 122.07 2kmc h GLU 48 Ca 0.35 -0.05 -0.01 0.00 -0.13 0.00 0.00 59.36 59.51 2kmc h GLU 48 Cb 0.02 -0.04 0.00 0.00 0.63 0.00 0.00 28.75 29.37 2kmc h GLU 48 CO -0.12 0.36 -0.14 1.96 -0.73 0.00 0.00 179.01 180.35 2kmc h GLN 49 N 0.24 -0.37 0.05 1.92 1.08 -0.61 -3.31 115.11 114.10 2kmc h GLN 49 Ca 0.05 0.03 -0.19 0.00 -1.45 0.00 0.00 58.65 57.09 2kmc h GLN 49 Cb 0.33 0.08 0.02 0.00 -0.05 0.00 0.00 27.48 27.86 2kmc h GLN 49 CO 0.02 -0.05 -0.76 0.52 -0.95 0.00 0.00 178.83 177.61 2kmc h MET 50 N -0.71 0.43 -6.13 1.46 2.86 -1.47 -3.48 114.93 107.89 2kmc h MET 50 Ca -0.04 -0.53 -0.44 0.00 -2.06 0.00 0.00 59.70 56.63 2kmc h MET 50 Cb 0.48 0.16 0.03 0.00 0.06 0.00 0.00 31.60 32.34 2kmc h MET 50 CO 0.06 1.18 -0.75 -1.71 1.06 0.00 0.00 176.91 176.76 2kmc n ASN 51 N -4.12 -4.70 -4.71 1.22 5.15 0.94 -4.95 115.26 104.09 2kmc n ASN 51 Ca -0.12 -0.71 -0.42 0.00 -0.60 0.00 0.00 54.58 52.73 2kmc n ASN 51 Cb 0.76 -4.27 -0.03 0.00 -0.53 0.00 0.00 39.78 35.71 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 -3.35 4.86 -1.15 -1.44 1.01 -1.26 -4.95 121.20 114.91 2kmc s ILE 52 Ca 0.54 2.03 -0.21 0.00 0.00 0.00 0.00 60.65 63.01 2kmc s ILE 52 Cb -0.26 -4.31 0.01 0.00 0.01 0.00 0.00 42.46 37.91 2kmc s ILE 52 CO 0.80 0.13 1.75 0.00 0.00 0.00 0.00 174.94 177.62 2kmc s ALA 53 N 1.19 2.58 0.30 9.38 0.00 -1.26 -4.85 121.76 129.10 2kmc s ALA 53 Ca 0.51 -2.39 -0.11 0.00 0.00 0.00 0.00 51.96 49.97 2kmc s ALA 53 Cb -0.20 -4.62 0.01 0.00 0.00 0.00 0.00 23.12 18.31 2kmc s ALA 53 CO 0.26 -4.06 0.55 1.14 0.00 0.00 0.00 175.76 173.65 2kmc s GLN 54 N 5.34 1.79 -0.57 0.00 -2.07 -1.26 -5.11 119.66 117.78 2kmc s GLN 54 Ca 0.58 -1.42 -0.28 0.00 -1.82 0.00 0.00 55.36 52.42 2kmc s GLN 54 Cb 0.00 0.50 0.01 0.00 -1.09 0.00 0.00 33.01 32.44 2kmc s GLN 54 CO 0.04 -0.77 1.42 -0.51 -1.32 0.00 0.00 175.29 174.15 2kmc s ASP 55 N -3.09 6.10 -0.47 12.60 1.01 -1.26 -4.83 116.67 126.73 2kmc s ASP 55 Ca 0.23 0.24 0.01 0.00 0.71 0.00 0.00 52.55 53.74 2kmc s ASP 55 Cb -0.02 -2.55 0.46 0.00 1.01 0.00 0.00 42.92 41.83 2kmc s ASP 55 CO 0.13 -1.74 1.91 0.79 0.21 0.00 0.00 175.17 176.47 2kmc n TRP 56 N 9.67 2.64 -0.14 4.23 7.02 -1.26 -4.53 117.44 135.07 2kmc n TRP 56 Ca 0.12 -2.21 -0.11 0.00 -1.02 0.00 0.00 57.50 54.29 2kmc n TRP 56 Cb 0.49 -1.09 0.02 0.00 -2.42 0.00 0.00 31.31 28.32 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 1.38 0.96 -3.32 -0.99 0.02 -2.05 -3.38 113.55 106.18 2kmc h SER 57 Ca 0.52 -0.37 -0.73 0.00 -0.84 0.00 0.00 61.79 60.37 2kmc h SER 57 Cb 1.63 -0.26 -0.26 0.00 0.14 0.00 0.00 62.40 63.65 2kmc h SER 57 CO 1.15 1.15 -0.37 -0.62 -1.14 0.00 0.00 176.83 176.99 2kmc s ASP 58 N -6.74 5.89 -0.08 3.07 2.15 -1.26 -5.03 116.67 114.66 2kmc s ASP 58 Ca -0.11 -1.58 -0.23 0.00 0.43 0.00 0.00 52.55 51.06 2kmc s ASP 58 Cb 0.12 -2.09 0.05 0.00 -0.30 0.00 0.00 42.92 40.71 2kmc s ASP 58 CO 0.86 -0.65 0.54 -0.72 -0.17 0.00 0.00 175.17 175.03 2kmc s TYR 59 N 1.51 -0.51 0.09 -5.34 1.13 -1.26 -4.22 117.35 108.75 2kmc s TYR 59 Ca 0.04 0.97 -0.27 0.00 -1.41 0.00 0.00 57.07 56.40 2kmc s TYR 59 Cb -0.25 0.27 0.09 0.00 -1.10 0.00 0.00 41.96 40.96 2kmc s TYR 59 CO 0.03 -0.47 1.09 0.00 -2.51 0.00 0.00 175.55 173.69 2kmc s ALA 60 N -0.87 -1.87 -0.18 9.51 0.00 -1.20 -4.87 121.76 122.27 2kmc s ALA 60 Ca -0.09 0.28 -0.18 0.00 0.00 0.00 0.00 51.96 51.97 2kmc s ALA 60 Cb -0.03 0.56 -0.04 0.00 0.00 0.00 0.00 23.12 23.62 2kmc s ALA 60 CO 0.06 -1.05 0.50 -0.51 0.00 0.00 0.00 175.76 174.75 2kmc s LEU 61 N -3.01 4.18 -0.37 0.00 2.01 -1.25 -2.83 118.68 117.40 2kmc s LEU 61 Ca 0.14 0.70 -0.12 0.00 0.01 0.00 0.00 54.13 54.86 2kmc s LEU 61 Cb 0.01 -2.69 0.02 0.00 0.01 0.00 0.00 46.19 43.54 2kmc s LEU 61 CO 0.00 -0.12 0.23 0.86 1.01 0.00 0.00 176.35 178.33 2kmc s TRP 62 N 1.34 3.23 -0.50 0.29 -0.11 0.18 0.07 118.94 123.44 2kmc s TRP 62 Ca 0.24 -0.77 -0.27 0.00 1.22 0.00 0.00 56.10 56.53 2kmc s TRP 62 Cb -0.15 -2.47 0.03 0.00 -1.50 0.00 0.00 33.47 29.38 2kmc s TRP 62 CO 0.10 -0.59 1.04 -0.46 -4.62 0.00 0.00 176.95 172.42 2kmc s TRP 63 N 1.60 2.81 0.22 5.86 -0.11 0.75 -0.40 118.94 129.68 2kmc s TRP 63 Ca 0.03 0.43 -0.01 0.00 1.22 0.00 0.00 56.10 57.77 2kmc s TRP 63 Cb -0.19 -4.24 0.22 0.00 -1.50 0.00 0.00 33.47 27.76 2kmc s TRP 63 CO 0.08 -1.29 1.59 1.49 -4.62 0.00 0.00 176.95 174.20 2kmc h GLU 64 N 9.25 0.53 -0.21 5.86 4.81 -1.35 0.23 114.58 133.71 2kmc h GLU 64 Ca -0.24 -0.28 -0.06 0.00 -0.13 0.00 0.00 59.36 58.65 2kmc h GLU 64 Cb 1.07 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 30.45 2kmc h GLU 64 CO 1.10 0.86 -0.08 1.96 -0.73 0.00 0.00 179.01 182.12 2kmc h GLN 65 N 0.44 0.43 -0.02 1.92 4.20 -1.91 -3.18 115.11 116.99 2kmc h GLN 65 Ca 0.03 -0.18 0.00 0.00 0.06 0.00 0.00 58.65 58.56 2kmc h GLN 65 Cb 0.93 -0.02 0.00 0.00 0.30 0.00 0.00 27.48 28.69 2kmc h GLN 65 CO 0.08 0.70 -0.12 1.63 -0.67 0.00 0.00 178.83 180.45 2kmc n LYS 66 N -4.57 1.75 -3.63 1.46 4.76 -1.20 -4.97 118.16 111.77 2kmc n LYS 66 Ca -0.05 -1.32 -0.22 0.00 -2.87 0.00 0.00 58.31 53.86 2kmc n LYS 66 Cb 0.31 -1.47 0.04 0.00 -1.84 0.00 0.00 35.03 32.07 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 0.53 -3.91 -3.91 1.97 1.74 0.02 -5.00 116.66 108.10 2kmc n ARG 67 Ca 0.14 0.63 -0.10 0.00 -0.77 0.00 0.00 57.85 57.75 2kmc n ARG 67 Cb 0.48 -5.09 -0.11 0.00 -1.02 0.00 0.00 32.46 26.72 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 -1.15 3.49 -0.64 0.00 0.52 -1.26 -0.18 118.94 119.73 2kmc s TRP 69 Ca -0.12 0.52 -0.26 0.00 0.02 0.00 0.00 56.10 56.26 2kmc s TRP 69 Cb -0.07 -2.21 0.04 0.00 -1.15 0.00 0.00 33.47 30.08 2kmc s TRP 69 CO 0.00 0.37 1.13 -0.51 0.02 0.00 0.00 176.95 177.96 2kmc s LEU 70 N 0.06 3.64 -0.00 2.99 2.01 0.11 -4.75 118.68 122.74 2kmc s LEU 70 Ca 0.14 -0.34 0.05 0.00 0.01 0.00 0.00 54.13 53.99 2kmc s LEU 70 Cb -0.12 -2.79 -0.06 0.00 0.01 0.00 0.00 46.19 43.23 2kmc s LEU 70 CO 0.03 -1.53 0.20 0.18 1.01 0.00 0.00 176.35 176.23 2kmc n LEU 71 N 8.41 0.20 -4.53 1.79 4.77 -1.26 -3.97 117.00 122.40 2kmc n LEU 71 Ca 0.03 -0.42 -0.39 0.00 -0.03 0.00 0.00 56.01 55.21 2kmc n LEU 71 Cb 0.48 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.55 2kmc n LEU 71 CO 0.68 0.05 1.87 0.29 -1.33 0.00 0.00 177.39 178.95 2kmc n LYS 72 N -1.21 2.70 0.28 3.23 4.01 -1.26 -4.76 118.16 121.14 2kmc n LYS 72 Ca 0.01 -3.00 0.18 0.00 -0.51 0.00 0.00 58.31 54.99 2kmc n LYS 72 Cb 0.09 -3.55 0.80 0.00 -0.51 0.00 0.00 35.03 31.86 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 5.67 0.00 0.00 -0.18 1.35 -1.94 -1.55 112.91 116.25 2kmc h THR 73 Ca 0.39 -0.36 0.00 0.00 -0.55 0.00 0.00 66.41 65.89 2kmc h THR 73 Cb 0.88 1.33 0.00 0.00 -1.73 0.00 0.00 68.15 68.63 2kmc h THR 73 CO 1.41 0.00 -0.52 -0.74 -0.25 0.00 0.00 175.52 175.42 2kmc h HIS 74 N 0.00 0.00 -4.05 4.73 -0.00 -1.94 -0.50 115.15 113.40 2kmc h HIS 74 Ca 0.00 0.00 -0.46 0.00 -0.00 0.00 0.00 60.37 59.91 2kmc h HIS 74 Cb 0.37 0.00 0.01 0.00 -0.00 0.00 0.00 27.41 27.78 2kmc h HIS 74 CO 0.00 0.00 0.37 -1.58 -0.00 0.00 0.00 177.93 176.72 2kmc s TRP 75 N -3.22 3.17 0.60 5.26 0.52 -0.58 -4.75 118.94 119.93 2kmc s TRP 75 Ca 0.05 1.61 0.03 0.00 0.02 0.00 0.00 56.10 57.81 2kmc s TRP 75 Cb 0.10 -2.99 0.07 0.00 -1.15 0.00 0.00 33.47 29.51 2kmc s TRP 75 CO 0.71 -0.50 0.83 0.95 0.02 0.00 0.00 176.95 178.96 2kmc s THR 76 N -1.99 2.43 0.23 2.01 -4.23 -1.26 0.14 115.64 112.96 2kmc s THR 76 Ca 0.63 -0.75 -0.08 0.00 -1.18 0.00 0.00 61.69 60.31 2kmc s THR 76 Cb -0.15 -2.68 0.20 0.00 1.34 0.00 0.00 72.50 71.21 2kmc s THR 76 CO 0.19 0.00 1.89 -0.07 -0.54 0.00 0.00 174.62 176.09 2kmc h LEU 77 N -0.04 0.95 -0.85 4.79 -0.00 -0.97 -0.23 115.31 118.97 2kmc h LEU 77 Ca -0.37 -0.02 -0.08 0.00 -0.00 0.00 0.00 57.88 57.40 2kmc h LEU 77 Cb 1.28 -0.23 -0.02 0.00 -0.00 0.00 0.00 40.66 41.69 2kmc h LEU 77 CO 0.45 0.68 -0.04 -0.78 -0.00 0.00 0.00 178.44 178.75 2kmc h ASP 78 N 1.12 0.80 -0.32 -0.43 3.58 -1.23 0.26 116.42 120.20 2kmc h ASP 78 Ca 0.32 -0.21 -0.11 0.00 0.42 0.00 0.00 57.03 57.45 2kmc h ASP 78 Cb -0.09 -0.21 -0.01 0.00 1.72 0.00 0.00 39.33 40.74 2kmc h ASP 78 CO -0.08 0.88 -0.23 0.50 -2.88 0.00 0.00 179.24 177.43 2kmc h LYS 79 N 0.76 0.72 -0.05 0.28 1.63 -1.68 -3.22 116.57 115.01 2kmc h LYS 79 Ca 0.14 -0.35 -0.20 0.00 -0.85 0.00 0.00 60.65 59.40 2kmc h LYS 79 Cb 0.51 -0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 32.13 2kmc h LYS 79 CO 0.03 0.96 -0.80 0.00 -3.45 0.00 0.00 179.45 176.19 2kmc n GLY 81 N 0.69 0.93 3.69 0.00 0.00 0.89 -5.07 105.19 106.31 2kmc n GLY 81 Ca -0.05 -0.24 -0.36 0.00 0.00 0.00 0.00 46.02 45.36 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 5.34 0.54 1.61 0.11 -0.93 -5.03 120.40 120.04 2kmc s VAL 82 Ca 0.00 0.34 0.05 0.00 -2.93 0.00 0.00 61.98 59.44 2kmc s VAL 82 Cb 0.00 -3.55 0.05 0.00 -1.53 0.00 0.00 36.38 31.35 2kmc s VAL 82 CO 0.00 0.36 0.41 0.00 -3.33 0.00 0.00 175.10 172.55 2kmc n GLN 83 N 3.97 0.68 0.27 1.54 6.02 -1.26 -4.66 117.38 123.95 2kmc n GLN 83 Ca -0.14 -3.40 0.14 0.00 -0.01 0.00 0.00 57.00 53.60 2kmc n GLN 83 Cb 0.52 0.36 0.73 0.00 1.02 0.00 0.00 30.24 32.86 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 0.67 1.15 -0.11 -1.58 0.00 -1.95 -2.36 119.26 115.08 2kmc h ALA 84 Ca -0.34 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.47 2kmc h ALA 84 Cb 1.26 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.03 2kmc h ALA 84 CO 0.54 0.13 0.00 -0.25 0.00 0.00 0.00 179.25 179.67 2kmc n ASP 85 N -3.43 1.84 -4.55 0.00 8.00 -1.26 -4.57 116.55 112.58 2kmc n ASP 85 Ca -0.01 -2.17 -0.34 0.00 0.71 0.00 0.00 54.79 52.99 2kmc n ASP 85 Cb 0.27 -0.52 -0.12 0.00 -0.02 0.00 0.00 41.12 40.73 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 -1.33 2.98 -0.74 2.24 0.00 -0.89 -5.05 121.76 118.98 2kmc s ALA 86 Ca 0.10 -0.86 -0.26 0.00 0.00 0.00 0.00 51.96 50.94 2kmc s ALA 86 Cb 0.08 -1.34 -0.02 0.00 0.00 0.00 0.00 23.12 21.84 2kmc s ALA 86 CO 0.03 0.45 1.78 -0.80 0.00 0.00 0.00 175.76 177.21 2kmc s ASN 87 N -0.40 5.44 -0.27 0.00 -0.87 -1.26 -4.91 114.94 112.68 2kmc s ASN 87 Ca 0.06 -0.17 -0.05 0.00 -1.57 0.00 0.00 52.86 51.13 2kmc s ASN 87 Cb -0.12 -2.54 0.01 0.00 -0.02 0.00 0.00 41.25 38.57 2kmc s ASN 87 CO 0.02 -2.34 0.02 -0.22 -2.57 0.00 0.00 177.10 172.01 2kmc s LEU 88 N 8.60 3.46 -0.16 0.60 2.96 -1.26 -0.98 118.68 131.91 2kmc s LEU 88 Ca 0.62 -0.66 -0.04 0.00 -0.22 0.00 0.00 54.13 53.82 2kmc s LEU 88 Cb -0.09 -1.80 -0.03 0.00 0.50 0.00 0.00 46.19 44.77 2kmc s LEU 88 CO 0.12 -0.13 -0.02 -0.22 -1.32 0.00 0.00 176.35 174.78 2kmc s LEU 89 N 1.45 3.36 -0.41 -0.68 2.96 0.47 -1.65 118.68 124.18 2kmc s LEU 89 Ca 0.03 -0.08 -0.12 0.00 -0.22 0.00 0.00 54.13 53.73 2kmc s LEU 89 Cb -0.16 -1.82 0.05 0.00 0.50 0.00 0.00 46.19 44.76 2kmc s LEU 89 CO -0.00 0.18 0.28 0.12 -1.32 0.00 0.00 176.35 175.60 2kmc s PHE 90 N 0.33 3.27 0.01 5.38 5.36 0.12 0.47 117.98 132.91 2kmc s PHE 90 Ca -0.02 -1.04 -0.07 0.00 -0.96 0.00 0.00 56.93 54.84 2kmc s PHE 90 Cb -0.14 -2.76 -0.00 0.00 -0.34 0.00 0.00 43.02 39.78 2kmc s PHE 90 CO 0.02 -0.73 0.12 -0.08 -1.46 0.00 0.00 175.22 173.10 2kmc s THR 91 N 1.56 0.10 0.48 0.12 -1.32 -1.13 0.51 115.64 115.96 2kmc s THR 91 Ca 0.03 -0.81 -0.23 0.00 -1.21 0.00 0.00 61.69 59.47 2kmc s THR 91 Cb -0.21 -0.55 -0.08 0.00 -1.51 0.00 0.00 72.50 70.14 2kmc s THR 91 CO 0.06 -0.45 1.24 -2.65 -2.21 0.00 0.00 174.62 170.61 2kmc n PRO 92 N 1.25 1.70 0.00 7.08 -0.02 -1.26 -3.26 135.00 140.49 2kmc n PRO 92 Ca -0.22 0.61 0.12 0.00 -2.02 0.00 0.00 63.50 62.00 2kmc n PRO 92 Cb 0.56 -2.39 0.17 0.00 -0.02 0.00 0.00 33.50 31.82 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 -0.38 1.56 -4.39 -0.52 10.64 -1.26 -4.89 117.38 118.14 2kmc n GLN 93 Ca 0.09 -1.20 -0.25 0.00 -1.83 0.00 0.00 57.00 53.81 2kmc n GLN 93 Cb 0.42 -1.48 -0.11 0.00 -0.86 0.00 0.00 30.24 28.21 2kmc n GLN 93 CO 0.00 0.00 0.00 -1.01 -1.83 0.00 0.00 177.06 174.22 2kmc s HIS 94 N -2.26 2.09 -0.50 2.61 3.76 -1.26 -4.91 115.29 114.82 2kmc s HIS 94 Ca 0.25 -0.40 -0.13 0.00 -0.15 0.00 0.00 55.06 54.63 2kmc s HIS 94 Cb 0.19 -1.03 0.02 0.00 1.11 0.00 0.00 32.58 32.87 2kmc s HIS 94 CO 0.44 0.44 0.62 1.63 -0.85 0.00 0.00 174.74 177.03 2kmc n LYS 95 N 0.23 -2.14 0.00 1.40 5.02 -1.26 -5.09 118.16 116.32 2kmc n LYS 95 Ca -0.12 1.98 0.09 0.00 -2.02 0.00 0.00 58.31 58.23 2kmc n LYS 95 Cb 0.57 -5.64 0.07 0.00 -0.02 0.00 0.00 35.03 30.01 2kmc n LYS 95 CO 0.00 0.00 0.00 -1.33 -0.52 0.00 0.00 177.40 175.55