#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 0.00-10.96 -5.03 -0.61 5.41 -1.26 -5.03 119.36 101.88 2kmc n ILE -4 Ca 0.00 0.80 -0.32 0.00 1.00 0.00 0.00 62.75 64.23 2kmc n ILE -4 Cb 0.00 -7.25 -0.15 0.00 -0.71 0.00 0.00 39.64 31.53 2kmc n ILE -4 CO 0.00 0.00 0.00 -1.81 0.00 0.00 0.00 176.55 174.74 2kmc s ASP -3 N -2.62 3.59 0.12 4.38 1.01 -1.26 -5.02 116.67 116.86 2kmc s ASP -3 Ca 0.23 -0.38 -0.13 0.00 0.71 0.00 0.00 52.55 52.98 2kmc s ASP -3 Cb -0.06 -1.11 -0.08 0.00 1.01 0.00 0.00 42.92 42.67 2kmc s ASP -3 CO 0.76 0.24 1.42 -0.65 0.21 0.00 0.00 175.17 177.15 2kmc h PRO -2 N 6.12 0.82 -4.69 8.23 0.11 -1.95 -3.26 132.00 137.37 2kmc h PRO -2 Ca -0.33 -0.47 -0.69 0.00 0.11 0.00 0.00 66.00 64.62 2kmc h PRO -2 Cb 1.19 0.04 -0.22 0.00 0.11 0.00 0.00 31.00 32.11 2kmc h PRO -2 CO 0.50 1.11 -0.52 -0.06 -0.21 0.00 0.00 178.00 178.82 2kmc s PHE -1 N -4.25 3.21 0.17 0.65 0.08 -1.26 -4.68 117.98 111.90 2kmc s PHE -1 Ca -0.11 -0.60 0.00 0.00 0.12 0.00 0.00 56.93 56.33 2kmc s PHE -1 Cb 0.10 -2.42 0.00 0.00 -0.57 0.00 0.00 43.02 40.13 2kmc s PHE -1 CO 0.86 -0.50 0.00 2.41 -0.10 0.00 0.00 175.22 177.90 2kmc n THR 0 N 5.02 -2.33 -0.81 0.64 -1.04 0.15 -4.83 114.28 111.07 2kmc n THR 0 Ca -0.13 0.76 0.00 0.00 -2.04 0.00 0.00 64.05 62.64 2kmc n THR 0 Cb 0.48 -1.05 0.00 0.00 -1.82 0.00 0.00 70.33 67.95 2kmc n THR 0 CO 0.00 0.00 0.00 0.23 -0.64 0.00 0.00 175.07 174.66 2kmc n MET 1 N -0.99 0.00 0.00 -2.82 2.81 -1.00 -4.47 117.12 110.64 2kmc n MET 1 Ca 0.00 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.89 2kmc n MET 1 Cb 0.00 -2.81 0.00 0.00 -0.71 0.00 0.00 33.22 29.70 2kmc n MET 1 CO 0.00 0.00 0.00 -0.11 1.51 0.00 0.00 175.97 177.37 2kmc n LEU 2 N 0.00 1.38 -0.02 4.03 7.94 -1.23 -4.74 117.00 124.37 2kmc n LEU 2 Ca 0.00 0.32 -0.03 0.00 -1.11 0.00 0.00 56.01 55.19 2kmc n LEU 2 Cb 0.00 -0.19 -0.01 0.00 0.53 0.00 0.00 43.42 43.75 2kmc n LEU 2 CO 0.00 -0.19 -0.61 -1.20 -1.11 0.00 0.00 177.39 174.28 2kmc n SER 3 N -1.08 0.99 0.00 1.96 7.64 -1.26 -5.05 113.62 116.83 2kmc n SER 3 Ca 0.00 0.03 0.00 0.00 1.01 0.00 0.00 58.87 59.91 2kmc n SER 3 Cb 0.00 -0.08 0.00 0.00 -1.01 0.00 0.00 64.21 63.12 2kmc n SER 3 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 2kmc n SER 4 N -3.02 0.00 0.01 6.43 3.41 -1.26 -5.09 113.62 114.10 2kmc n SER 4 Ca -0.06 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.55 2kmc n SER 4 Cb 0.55 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.50 2kmc n SER 4 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2kmc n GLY 5 N 0.93 0.01 3.07 5.00 0.00 -1.26 -2.38 105.19 110.56 2kmc n GLY 5 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.89 2kmc n GLY 5 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kmc s ASP 6 N -4.87 0.90 -0.32 1.61 2.15 -1.26 0.30 116.67 115.17 2kmc s ASP 6 Ca 0.00 -0.55 -0.19 0.00 0.43 0.00 0.00 52.55 52.25 2kmc s ASP 6 Cb 0.00 0.03 -0.01 0.00 -0.30 0.00 0.00 42.92 42.64 2kmc s ASP 6 CO 0.00 -0.19 0.55 -0.22 -0.17 0.00 0.00 175.17 175.14 2kmc s LEU 7 N -1.57 4.22 0.12 -1.34 0.20 -1.26 -5.03 118.68 114.02 2kmc s LEU 7 Ca -0.09 0.20 0.07 0.00 0.69 0.00 0.00 54.13 55.00 2kmc s LEU 7 Cb -0.10 -2.67 -0.04 0.00 -0.43 0.00 0.00 46.19 42.96 2kmc s LEU 7 CO 0.00 -0.45 -0.17 0.28 -0.29 0.00 0.00 176.35 175.73 2kmc s THR 8 N 2.45 1.49 0.00 3.68 -1.32 -1.26 -5.02 115.64 115.67 2kmc s THR 8 Ca 0.21 -1.63 0.00 0.00 -1.21 0.00 0.00 61.69 59.06 2kmc s THR 8 Cb -0.15 -1.51 0.00 0.00 -1.51 0.00 0.00 72.50 69.33 2kmc s THR 8 CO 0.12 -0.26 0.00 -1.20 -2.21 0.00 0.00 174.62 171.07 2kmc n SER 9 N 0.78 0.00 -1.61 8.08 7.64 -1.26 -4.86 113.62 122.39 2kmc n SER 9 Ca -0.17 0.00 0.03 0.00 1.01 0.00 0.00 58.87 59.74 2kmc n SER 9 Cb 0.55 0.00 0.33 0.00 -1.01 0.00 0.00 64.21 64.08 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 -0.30 3.85 -3.36 -0.43 0.00 -1.26 -4.79 120.51 114.22 2kmc n ALA 10 Ca 0.00 -2.21 0.02 0.00 0.00 0.00 0.00 53.44 51.25 2kmc n ALA 10 Cb 0.00 -1.02 -0.03 0.00 0.00 0.00 0.00 19.45 18.40 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 -1.27 -0.87 -0.01 0.00 0.15 -1.26 -1.05 113.70 109.39 2kmc s SER 11 Ca 0.51 0.90 -0.12 0.00 0.70 0.00 0.00 55.95 57.94 2kmc s SER 11 Cb 0.40 1.87 0.02 0.00 -1.71 0.00 0.00 66.02 66.60 2kmc s SER 11 CO 0.12 -0.16 0.25 -1.66 1.20 0.00 0.00 173.24 172.99 2kmc s TRP 12 N 2.74 -0.11 -0.15 3.44 1.48 0.18 -4.85 118.94 121.66 2kmc s TRP 12 Ca 0.02 0.16 -0.26 0.00 -1.06 0.00 0.00 56.10 54.96 2kmc s TRP 12 Cb -0.10 0.05 -0.02 0.00 -1.16 0.00 0.00 33.47 32.24 2kmc s TRP 12 CO -0.17 -0.34 0.85 -1.83 -4.06 0.00 0.00 176.95 171.40 2kmc s GLU 13 N -1.26 4.34 -0.19 3.25 1.03 -1.26 -0.51 118.70 124.09 2kmc s GLU 13 Ca -0.13 1.07 0.01 0.00 0.03 0.00 0.00 54.97 55.95 2kmc s GLU 13 Cb -0.06 -3.55 0.02 0.00 -0.80 0.00 0.00 34.13 29.74 2kmc s GLU 13 CO 0.03 -0.28 -0.19 -1.17 -1.33 0.00 0.00 175.26 172.32 2kmc s LEU 14 N 1.97 2.24 -0.23 1.83 2.96 0.17 -4.87 118.68 122.74 2kmc s LEU 14 Ca 0.40 -0.67 -0.24 0.00 -0.22 0.00 0.00 54.13 53.40 2kmc s LEU 14 Cb -0.17 -1.50 -0.01 0.00 0.50 0.00 0.00 46.19 45.01 2kmc s LEU 14 CO 0.14 -0.01 0.81 0.54 -1.32 0.00 0.00 176.35 176.51 2kmc s VAL 15 N 1.29 4.86 -0.17 1.68 0.11 -1.26 -1.43 120.40 125.48 2kmc s VAL 15 Ca 0.04 1.53 -0.03 0.00 -2.93 0.00 0.00 61.98 60.60 2kmc s VAL 15 Cb -0.13 -4.10 -0.02 0.00 -1.53 0.00 0.00 36.38 30.60 2kmc s VAL 15 CO -0.12 -0.05 -0.06 -0.69 -3.33 0.00 0.00 175.10 170.85 2kmc s VAL 16 N 2.72 3.52 -0.41 2.04 1.01 0.13 -4.51 120.40 124.91 2kmc s VAL 16 Ca 0.34 -0.47 -0.24 0.00 0.00 0.00 0.00 61.98 61.61 2kmc s VAL 16 Cb -0.15 -2.55 0.02 0.00 0.00 0.00 0.00 36.38 33.69 2kmc s VAL 16 CO 0.08 0.47 0.83 -0.13 0.00 0.00 0.00 175.10 176.35 2kmc s ARG 17 N 0.74 3.61 -0.34 2.72 0.52 -0.54 -0.82 118.95 124.83 2kmc s ARG 17 Ca -0.03 0.18 -0.25 0.00 -0.52 0.00 0.00 55.73 55.11 2kmc s ARG 17 Cb -0.15 -3.87 0.01 0.00 0.52 0.00 0.00 34.95 31.46 2kmc s ARG 17 CO 0.02 -1.02 0.85 0.08 0.02 0.00 0.00 175.30 175.25 2kmc s VAL 18 N 3.33 4.69 -0.51 3.52 1.01 0.30 0.31 120.40 133.06 2kmc s VAL 18 Ca 0.33 1.16 -0.18 0.00 0.00 0.00 0.00 61.98 63.29 2kmc s VAL 18 Cb -0.12 -4.24 0.07 0.00 0.00 0.00 0.00 36.38 32.09 2kmc s VAL 18 CO 0.21 -0.40 0.56 -0.62 0.00 0.00 0.00 175.10 174.85 2kmc s ASP 19 N 1.75 6.19 -0.97 3.32 2.15 0.93 -0.88 116.67 129.16 2kmc s ASP 19 Ca 0.35 -1.18 -0.24 0.00 0.43 0.00 0.00 52.55 51.91 2kmc s ASP 19 Cb -0.13 -2.25 0.02 0.00 -0.30 0.00 0.00 42.92 40.25 2kmc s ASP 19 CO 0.16 -0.85 1.62 -1.00 -0.17 0.00 0.00 175.17 174.92 2kmc s HIS 20 N 2.26 2.28 0.36 -5.34 3.76 -1.15 -4.18 115.29 113.27 2kmc s HIS 20 Ca 0.10 -0.32 -0.28 0.00 -0.15 0.00 0.00 55.06 54.40 2kmc s HIS 20 Cb -0.22 -4.48 -0.11 0.00 1.11 0.00 0.00 32.58 28.88 2kmc s HIS 20 CO 0.09 -1.88 1.49 0.00 -0.85 0.00 0.00 174.74 173.59 2kmc n ALA 21 N 10.62 2.29 -1.06 -1.40 0.00 -1.26 -0.90 120.51 128.79 2kmc n ALA 21 Ca 0.35 0.35 -0.02 0.00 0.00 0.00 0.00 53.44 54.12 2kmc n ALA 21 Cb 0.50 -2.41 -0.01 0.00 0.00 0.00 0.00 19.45 17.53 2kmc n ALA 21 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 2kmc n ASN 22 N 0.85 -4.77 0.00 0.00 5.15 -1.26 -4.94 115.26 110.28 2kmc n ASN 22 Ca 0.03 0.05 0.00 0.00 -0.60 0.00 0.00 54.58 54.07 2kmc n ASN 22 Cb 0.38 -2.46 0.00 0.00 -0.53 0.00 0.00 39.78 37.17 2kmc n ASN 22 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 2kmc n GLY 23 N -0.72 3.85 0.00 8.20 0.00 -0.08 -5.09 105.19 111.36 2kmc n GLY 23 Ca -0.02 -1.83 0.00 0.00 0.00 0.00 0.00 46.02 44.17 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 -4.70 1.61 0.28 -1.26 -5.04 120.64 111.54 2kmc n GLU 24 Ca 0.00 0.00 -0.24 0.00 -0.16 0.00 0.00 57.16 56.76 2kmc n GLU 24 Cb 0.00 -0.35 -0.15 0.00 1.43 0.00 0.00 31.44 32.38 2kmc n GLU 24 CO 0.00 0.00 0.00 -1.14 -0.16 0.00 0.00 177.13 175.83 2kmc s GLN 25 N 0.00 1.30 -0.36 3.44 0.74 -1.26 -5.09 119.66 118.43 2kmc s GLN 25 Ca 0.00 -0.70 -0.05 0.00 0.05 0.00 0.00 55.36 54.66 2kmc s GLN 25 Cb 0.00 -1.30 0.06 0.00 1.10 0.00 0.00 33.01 32.87 2kmc s GLN 25 CO 0.00 0.35 0.13 -0.65 -0.55 0.00 0.00 175.29 174.57 2kmc s GLN 26 N -0.69 2.45 -0.17 1.67 -0.21 -1.26 -2.95 119.66 118.50 2kmc s GLN 26 Ca 0.06 -1.39 -0.21 0.00 0.02 0.00 0.00 55.36 53.84 2kmc s GLN 26 Cb -0.07 -3.49 -0.03 0.00 1.00 0.00 0.00 33.01 30.42 2kmc s GLN 26 CO 0.00 -0.80 0.65 0.99 -2.12 0.00 0.00 175.29 174.02 2kmc s THR 27 N 1.32 5.02 -0.27 -0.19 2.01 -0.06 -4.83 115.64 118.64 2kmc s THR 27 Ca 0.01 1.26 -0.13 0.00 0.31 0.00 0.00 61.69 63.14 2kmc s THR 27 Cb -0.21 -3.97 -0.04 0.00 0.01 0.00 0.00 72.50 68.28 2kmc s THR 27 CO 0.00 0.13 0.26 -1.83 -0.69 0.00 0.00 174.62 172.50 2kmc s GLU 28 N 1.70 4.00 -0.19 4.92 -1.05 -1.26 0.11 118.70 126.93 2kmc s GLU 28 Ca 0.31 -0.15 -0.01 0.00 -0.15 0.00 0.00 54.97 54.97 2kmc s GLU 28 Cb -0.16 -3.64 0.01 0.00 -0.44 0.00 0.00 34.13 29.90 2kmc s GLU 28 CO 0.12 -0.18 -0.13 0.42 0.95 0.00 0.00 175.26 176.44 2kmc s ILE 29 N 1.76 2.67 -0.48 1.83 -1.09 0.00 -4.93 121.20 120.95 2kmc s ILE 29 Ca 0.11 -0.74 -0.15 0.00 -2.23 0.00 0.00 60.65 57.64 2kmc s ILE 29 Cb -0.16 -2.17 0.09 0.00 -1.58 0.00 0.00 42.46 38.64 2kmc s ILE 29 CO 0.10 0.49 0.41 -0.89 -1.23 0.00 0.00 174.94 173.81 2kmc s THR 30 N 1.29 5.10 -0.05 2.92 2.01 -1.26 0.22 115.64 125.87 2kmc s THR 30 Ca 0.04 -1.22 0.02 0.00 0.31 0.00 0.00 61.69 60.84 2kmc s THR 30 Cb -0.14 -4.11 -0.03 0.00 0.01 0.00 0.00 72.50 68.23 2kmc s THR 30 CO -0.07 -0.65 -0.09 -0.76 -0.69 0.00 0.00 174.62 172.36 2kmc s LEU 31 N 1.60 3.06 -0.38 4.42 1.43 -0.52 -4.88 118.68 123.42 2kmc s LEU 31 Ca 0.04 -0.09 -0.20 0.00 -1.03 0.00 0.00 54.13 52.85 2kmc s LEU 31 Cb -0.26 -1.68 0.01 0.00 0.03 0.00 0.00 46.19 44.30 2kmc s LEU 31 CO 0.05 0.34 0.60 -0.60 0.23 0.00 0.00 176.35 176.98 2kmc s ARG 32 N -0.90 3.55 0.09 1.70 3.52 -1.26 0.41 118.95 126.06 2kmc s ARG 32 Ca 0.13 -0.13 0.06 0.00 -0.13 0.00 0.00 55.73 55.66 2kmc s ARG 32 Cb -0.11 -3.85 -0.04 0.00 -1.56 0.00 0.00 34.95 29.39 2kmc s ARG 32 CO 0.02 -0.79 -0.06 0.14 -0.81 0.00 0.00 175.30 173.80 2kmc s VAL 33 N 2.65 3.62 0.23 7.11 -7.23 0.33 -4.85 120.40 122.26 2kmc s VAL 33 Ca 0.22 -1.13 0.02 0.00 -1.81 0.00 0.00 61.98 59.29 2kmc s VAL 33 Cb -0.15 -2.69 -0.03 0.00 0.56 0.00 0.00 36.38 34.07 2kmc s VAL 33 CO 0.15 0.14 0.39 -0.44 -0.31 0.00 0.00 175.10 175.03 2kmc s SER 34 N -2.17 6.33 0.55 4.85 0.01 -1.26 -0.65 113.70 121.37 2kmc s SER 34 Ca 0.22 0.24 0.27 0.00 1.31 0.00 0.00 55.95 57.99 2kmc s SER 34 Cb -0.11 -1.94 1.61 0.00 0.21 0.00 0.00 66.02 65.79 2kmc s SER 34 CO 0.15 -0.08 2.16 1.23 0.41 0.00 0.00 173.24 177.11 2kmc h GLY 35 N 1.49 0.00 -1.72 3.44 0.00 -1.42 -0.90 103.07 103.95 2kmc h GLY 35 Ca -0.50 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.83 2kmc h GLY 35 CO 0.64 0.00 0.00 1.22 0.00 0.00 0.00 176.54 178.40 2kmc n ASP 36 N -3.82 2.52 -4.67 0.19 9.92 -1.26 -3.53 116.55 115.90 2kmc n ASP 36 Ca -0.02 -2.04 -0.40 0.00 -0.53 0.00 0.00 54.79 51.80 2kmc n ASP 36 Cb 0.15 -0.32 -0.06 0.00 -0.64 0.00 0.00 41.12 40.25 2kmc n ASP 36 CO 0.00 0.00 0.00 -0.22 0.13 0.00 0.00 177.20 177.11 2kmc s LEU 37 N -1.05 4.17 0.44 0.64 2.96 -0.34 -4.93 118.68 120.57 2kmc s LEU 37 Ca 0.30 0.84 -0.20 0.00 -0.22 0.00 0.00 54.13 54.86 2kmc s LEU 37 Cb 0.16 -2.87 -0.10 0.00 0.50 0.00 0.00 46.19 43.88 2kmc s LEU 37 CO 0.20 -0.23 0.94 -1.38 -1.32 0.00 0.00 176.35 174.56 2kmc s HIS 38 N 1.70 3.34 0.25 5.38 -3.43 -1.26 -2.02 115.29 119.25 2kmc s HIS 38 Ca 0.29 1.56 -0.04 0.00 -0.80 0.00 0.00 55.06 56.07 2kmc s HIS 38 Cb -0.16 -2.82 0.48 0.00 -1.43 0.00 0.00 32.58 28.65 2kmc s HIS 38 CO 0.11 -0.15 1.71 0.82 -2.00 0.00 0.00 174.74 175.23 2kmc h ILE 39 N 1.73 0.58 -0.49 -5.38 1.08 0.17 0.30 117.51 115.50 2kmc h ILE 39 Ca -0.49 -0.13 0.04 0.00 -0.39 0.00 0.00 64.86 63.90 2kmc h ILE 39 Cb 1.18 0.19 -0.03 0.00 -3.07 0.00 0.00 36.82 35.09 2kmc h ILE 39 CO 0.61 0.07 0.33 1.23 -0.69 0.00 0.00 178.15 179.70 2kmc h GLY 40 N 0.36 0.60 1.58 5.37 0.00 -1.31 0.10 103.07 109.77 2kmc h GLY 40 Ca 0.43 -0.21 -0.16 0.00 0.00 0.00 0.00 47.33 47.39 2kmc h GLY 40 CO -0.46 0.18 -0.61 -1.33 0.00 0.00 0.00 176.54 174.32 2kmc h GLY 41 N 0.52 0.48 0.73 4.60 0.00 -1.18 -1.76 103.07 106.45 2kmc h GLY 41 Ca 0.20 -0.59 -0.02 0.00 0.00 0.00 0.00 47.33 46.92 2kmc h GLY 41 CO -0.05 0.53 -0.01 -2.08 0.00 0.00 0.00 176.54 174.92 2kmc h VAL 42 N 0.32 1.28 -0.81 4.60 2.07 -0.80 -2.03 116.25 120.89 2kmc h VAL 42 Ca -0.01 -0.89 0.08 0.00 0.82 0.00 0.00 66.70 66.70 2kmc h VAL 42 Cb 1.15 1.68 -0.07 0.00 -1.52 0.00 0.00 31.29 32.53 2kmc h VAL 42 CO 0.11 0.25 0.47 0.24 0.02 0.00 0.00 177.57 178.66 2kmc h MET 43 N -0.13 0.80 -0.56 1.57 2.86 -0.79 -0.40 114.93 118.28 2kmc h MET 43 Ca 0.03 -0.05 -0.06 0.00 -2.06 0.00 0.00 59.70 57.56 2kmc h MET 43 Cb 0.40 -0.18 -0.02 0.00 0.06 0.00 0.00 31.60 31.86 2kmc h MET 43 CO 0.01 0.53 0.12 1.25 1.06 0.00 0.00 176.91 179.88 2kmc h LEU 44 N 0.82 0.86 -1.34 1.22 5.85 -1.28 -2.76 115.31 118.68 2kmc h LEU 44 Ca 0.38 -0.24 -0.05 0.00 0.84 0.00 0.00 57.88 58.80 2kmc h LEU 44 Cb 0.29 -0.23 -0.01 0.00 0.37 0.00 0.00 40.66 41.08 2kmc h LEU 44 CO -0.22 0.88 -0.12 0.11 -0.34 0.00 0.00 178.44 178.76 2kmc h LYS 45 N 0.80 0.29 0.18 1.25 1.57 -0.50 0.10 116.57 120.27 2kmc h LYS 45 Ca 0.17 -0.07 -0.00 0.00 -1.87 0.00 0.00 60.65 58.88 2kmc h LYS 45 Cb 0.37 -0.04 -0.00 0.00 0.08 0.00 0.00 32.23 32.64 2kmc h LYS 45 CO 0.01 0.42 -0.11 -0.07 -0.57 0.00 0.00 179.45 179.13 2kmc h LEU 46 N 0.28 -0.28 -0.52 2.94 -0.00 -0.84 0.21 115.31 117.10 2kmc h LEU 46 Ca 0.06 0.02 -0.04 0.00 -0.00 0.00 0.00 57.88 57.92 2kmc h LEU 46 Cb 0.39 0.08 -0.02 0.00 -0.00 0.00 0.00 40.66 41.11 2kmc h LEU 46 CO 0.02 -0.18 0.18 0.58 -0.00 0.00 0.00 178.44 179.04 2kmc h VAL 47 N -0.28 1.23 -0.34 1.22 2.07 -1.28 -2.99 116.25 115.89 2kmc h VAL 47 Ca -0.02 -0.73 -0.07 0.00 0.82 0.00 0.00 66.70 66.70 2kmc h VAL 47 Cb 0.24 0.73 -0.02 0.00 -1.52 0.00 0.00 31.29 30.72 2kmc h VAL 47 CO 0.02 0.27 -0.07 -0.08 0.02 0.00 0.00 177.57 177.73 2kmc h GLU 48 N 0.71 0.55 0.03 1.57 4.57 -0.62 0.30 114.58 121.69 2kmc h GLU 48 Ca 0.17 -0.15 -0.00 0.00 -1.18 0.00 0.00 59.36 58.20 2kmc h GLU 48 Cb 0.24 -0.07 0.00 0.00 -0.16 0.00 0.00 28.75 28.77 2kmc h GLU 48 CO -0.01 0.63 -0.01 0.37 -1.18 0.00 0.00 179.01 178.81 2kmc h GLN 49 N 0.52 -0.04 0.00 1.92 5.75 -0.44 -2.37 115.11 120.45 2kmc h GLN 49 Ca 0.10 0.00 -0.10 0.00 -0.15 0.00 0.00 58.65 58.50 2kmc h GLN 49 Cb 0.45 0.01 -0.01 0.00 1.07 0.00 0.00 27.48 28.99 2kmc h GLN 49 CO 0.02 -0.00 -0.50 0.52 -2.65 0.00 0.00 178.83 176.22 2kmc h MET 50 N -0.06 0.00 -5.74 1.69 2.86 -1.42 -3.48 114.93 108.78 2kmc h MET 50 Ca -0.00 0.00 -0.14 0.00 -2.06 0.00 0.00 59.70 57.50 2kmc h MET 50 Cb 0.05 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.71 2kmc h MET 50 CO 0.01 0.50 -0.50 -1.71 1.06 0.00 0.00 176.91 176.26 2kmc n ASN 51 N -3.62 -7.04 -3.83 1.22 2.85 0.10 -5.01 115.26 99.93 2kmc n ASN 51 Ca -0.01 -0.05 -0.29 0.00 -0.11 0.00 0.00 54.58 54.12 2kmc n ASN 51 Cb 0.58 -4.23 -0.16 0.00 1.24 0.00 0.00 39.78 37.21 2kmc n ASN 51 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 2kmc s ILE 52 N -2.68 1.10 -0.70 -1.44 1.01 -1.25 -5.06 121.20 112.18 2kmc s ILE 52 Ca 0.13 -1.15 -0.27 0.00 0.00 0.00 0.00 60.65 59.35 2kmc s ILE 52 Cb -0.03 -1.60 0.03 0.00 0.01 0.00 0.00 42.46 40.87 2kmc s ILE 52 CO 0.80 -0.33 1.28 0.00 0.00 0.00 0.00 174.94 176.69 2kmc s ALA 53 N 1.56 2.78 0.31 9.38 0.00 -1.26 -4.92 121.76 129.60 2kmc s ALA 53 Ca 0.01 -1.24 -0.20 0.00 0.00 0.00 0.00 51.96 50.53 2kmc s ALA 53 Cb -0.18 -4.22 0.03 0.00 0.00 0.00 0.00 23.12 18.75 2kmc s ALA 53 CO -0.12 -3.19 0.74 1.14 0.00 0.00 0.00 175.76 174.34 2kmc s GLN 54 N 5.63 1.90 -0.49 0.00 -2.07 -1.26 -5.11 119.66 118.26 2kmc s GLN 54 Ca 0.38 -1.10 -0.29 0.00 -1.82 0.00 0.00 55.36 52.52 2kmc s GLN 54 Cb -0.08 0.61 0.03 0.00 -1.09 0.00 0.00 33.01 32.48 2kmc s GLN 54 CO 0.17 -0.88 1.16 0.34 -1.32 0.00 0.00 175.29 174.77 2kmc s ASP 55 N -2.96 6.59 0.00 12.60 2.15 -1.26 -4.87 116.67 128.91 2kmc s ASP 55 Ca 0.12 0.42 0.09 0.00 0.43 0.00 0.00 52.55 53.61 2kmc s ASP 55 Cb -0.06 -2.55 0.27 0.00 -0.30 0.00 0.00 42.92 40.28 2kmc s ASP 55 CO 0.08 -1.30 1.22 0.79 -0.17 0.00 0.00 175.17 175.79 2kmc n TRP 56 N 8.00 0.39 -3.81 -5.34 7.02 -1.26 -4.89 117.44 117.55 2kmc n TRP 56 Ca 0.12 -0.19 -0.29 0.00 -1.02 0.00 0.00 57.50 56.11 2kmc n TRP 56 Cb 0.49 0.00 0.02 0.00 -2.42 0.00 0.00 31.31 29.40 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 0.35 -4.66 -2.40 -0.99 2.88 -1.26 -3.44 113.62 104.10 2kmc n SER 57 Ca 0.10 -0.71 -0.02 0.00 -1.33 0.00 0.00 58.87 56.90 2kmc n SER 57 Cb 0.25 -3.74 -0.02 0.00 -0.75 0.00 0.00 64.21 59.94 2kmc n SER 57 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 2kmc n ASP 58 N -2.72 -3.46 -4.73 -3.46 2.03 -1.26 -3.03 116.55 99.92 2kmc n ASP 58 Ca 0.03 1.09 -0.41 0.00 0.52 0.00 0.00 54.79 56.02 2kmc n ASP 58 Cb 0.53 -4.39 -0.04 0.00 -0.72 0.00 0.00 41.12 36.50 2kmc n ASP 58 CO 0.00 0.00 0.00 -0.72 -1.92 0.00 0.00 177.20 174.56 2kmc s TYR 59 N -0.88 3.67 0.05 -0.67 -0.85 -1.22 -2.19 117.35 115.26 2kmc s TYR 59 Ca -0.12 1.66 -0.02 0.00 -0.52 0.00 0.00 57.07 58.06 2kmc s TYR 59 Cb 0.01 -3.19 -0.04 0.00 0.38 0.00 0.00 41.96 39.12 2kmc s TYR 59 CO 0.62 -0.31 -0.01 0.00 -1.52 0.00 0.00 175.55 174.33 2kmc s ALA 60 N 0.05 0.44 -0.08 9.51 0.00 -1.09 -4.91 121.76 125.68 2kmc s ALA 60 Ca 0.49 -1.15 -0.16 0.00 0.00 0.00 0.00 51.96 51.15 2kmc s ALA 60 Cb -0.26 0.29 -0.05 0.00 0.00 0.00 0.00 23.12 23.10 2kmc s ALA 60 CO 0.32 -0.38 0.41 -1.17 0.00 0.00 0.00 175.76 174.94 2kmc s LEU 61 N -2.90 4.34 -0.19 0.00 2.96 -1.26 -2.44 118.68 119.19 2kmc s LEU 61 Ca 0.07 0.81 -0.02 0.00 -0.22 0.00 0.00 54.13 54.76 2kmc s LEU 61 Cb 0.08 -2.59 -0.01 0.00 0.50 0.00 0.00 46.19 44.17 2kmc s LEU 61 CO -0.10 0.14 -0.08 0.86 -1.32 0.00 0.00 176.35 175.85 2kmc s TRP 62 N -0.04 2.90 -0.43 5.38 -0.11 0.18 -0.22 118.94 126.60 2kmc s TRP 62 Ca 0.23 -0.93 -0.18 0.00 1.22 0.00 0.00 56.10 56.44 2kmc s TRP 62 Cb -0.15 -2.02 0.02 0.00 -1.50 0.00 0.00 33.47 29.83 2kmc s TRP 62 CO 0.10 -0.48 0.47 -0.46 -4.62 0.00 0.00 176.95 171.96 2kmc s TRP 63 N 1.15 3.15 0.15 5.86 -0.11 0.25 -0.31 118.94 129.08 2kmc s TRP 63 Ca 0.01 -0.35 -0.11 0.00 1.22 0.00 0.00 56.10 56.87 2kmc s TRP 63 Cb -0.14 -2.98 -0.03 0.00 -1.50 0.00 0.00 33.47 28.81 2kmc s TRP 63 CO -0.02 -0.74 1.49 1.49 -4.62 0.00 0.00 176.95 174.55 2kmc h GLU 64 N 8.76 0.96 0.00 5.86 4.81 -1.82 0.32 114.58 133.46 2kmc h GLU 64 Ca -0.26 -0.48 0.00 0.00 -0.13 0.00 0.00 59.36 58.49 2kmc h GLU 64 Cb 1.11 0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.49 2kmc h GLU 64 CO 0.82 1.14 0.00 1.04 -0.73 0.00 0.00 179.01 181.28 2kmc n GLN 65 N -4.08 0.35 0.00 1.92 6.02 -1.26 -1.96 117.38 118.38 2kmc n GLN 65 Ca -0.02 0.07 0.00 0.00 -0.01 0.00 0.00 57.00 57.05 2kmc n GLN 65 Cb 0.53 -1.50 0.00 0.00 1.02 0.00 0.00 30.24 30.29 2kmc n GLN 65 CO 0.00 0.00 0.00 1.63 -1.01 0.00 0.00 177.06 177.68 2kmc n LYS 66 N -1.25 4.54 -3.50 -1.09 4.76 -1.17 -5.04 118.16 115.42 2kmc n LYS 66 Ca 0.11 0.00 -0.19 0.00 -2.87 0.00 0.00 58.31 55.36 2kmc n LYS 66 Cb 0.16 -0.54 0.02 0.00 -1.84 0.00 0.00 35.03 32.82 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 -0.93 -1.38 -3.78 1.97 1.74 0.05 -5.03 116.66 109.30 2kmc n ARG 67 Ca 0.00 0.88 -0.13 0.00 -0.77 0.00 0.00 57.85 57.83 2kmc n ARG 67 Cb 0.00 -4.23 -0.09 0.00 -1.02 0.00 0.00 32.46 27.11 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 -1.05 3.38 -0.53 0.00 0.52 -1.26 -0.58 118.94 119.41 2kmc s TRP 69 Ca -0.11 0.48 -0.27 0.00 0.02 0.00 0.00 56.10 56.21 2kmc s TRP 69 Cb -0.05 -2.39 -0.01 0.00 -1.15 0.00 0.00 33.47 29.87 2kmc s TRP 69 CO 0.03 0.09 1.74 -0.51 0.02 0.00 0.00 176.95 178.32 2kmc s LEU 70 N 0.99 3.37 0.00 2.99 2.01 0.69 -4.70 118.68 124.02 2kmc s LEU 70 Ca 0.14 0.55 0.12 0.00 0.01 0.00 0.00 54.13 54.96 2kmc s LEU 70 Cb -0.14 -2.88 0.19 0.00 0.01 0.00 0.00 46.19 43.37 2kmc s LEU 70 CO 0.05 -2.07 1.04 0.18 1.01 0.00 0.00 176.35 176.57 2kmc n LEU 71 N 11.45 2.42 -3.02 1.79 4.77 -1.26 -4.40 117.00 128.74 2kmc n LEU 71 Ca 0.19 -1.41 -0.33 0.00 -0.03 0.00 0.00 56.01 54.43 2kmc n LEU 71 Cb 0.50 -0.10 -0.04 0.00 -2.33 0.00 0.00 43.42 41.45 2kmc n LEU 71 CO 0.70 0.53 2.32 0.29 -1.33 0.00 0.00 177.39 179.90 2kmc n LYS 72 N 0.65 3.57 0.27 3.23 4.76 -1.26 -4.71 118.16 124.67 2kmc n LYS 72 Ca 0.09 -2.63 0.13 0.00 -2.87 0.00 0.00 58.31 53.03 2kmc n LYS 72 Cb 0.36 -2.47 0.78 0.00 -1.84 0.00 0.00 35.03 31.86 2kmc n LYS 72 CO 0.00 0.00 0.00 1.79 -1.37 0.00 0.00 177.40 177.82 2kmc h THR 73 N 2.46 0.64 0.00 -0.18 1.35 -1.95 0.14 112.91 115.38 2kmc h THR 73 Ca 0.60 -0.26 0.00 0.00 -0.55 0.00 0.00 66.41 66.20 2kmc h THR 73 Cb 0.55 1.16 0.00 0.00 -1.73 0.00 0.00 68.15 68.13 2kmc h THR 73 CO 1.24 0.06 -0.33 0.45 -0.25 0.00 0.00 175.52 176.69 2kmc h HIS 74 N 0.00 0.00 -4.04 4.73 3.86 -1.94 -0.31 115.15 117.45 2kmc h HIS 74 Ca -0.00 0.00 -0.45 0.00 -1.16 0.00 0.00 60.37 58.76 2kmc h HIS 74 Cb 0.16 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 28.61 2kmc h HIS 74 CO 0.00 0.00 0.35 -1.58 0.86 0.00 0.00 177.93 177.56 2kmc s TRP 75 N -3.17 3.33 0.68 2.45 0.52 0.04 -4.76 118.94 118.03 2kmc s TRP 75 Ca 0.07 1.63 -0.03 0.00 0.02 0.00 0.00 56.10 57.80 2kmc s TRP 75 Cb 0.11 -2.88 0.08 0.00 -1.15 0.00 0.00 33.47 29.64 2kmc s TRP 75 CO 0.67 -0.14 0.95 0.95 0.02 0.00 0.00 176.95 179.41 2kmc s THR 76 N -2.09 2.34 0.13 2.01 -4.23 -1.26 0.42 115.64 112.95 2kmc s THR 76 Ca 0.61 -0.49 -0.20 0.00 -1.18 0.00 0.00 61.69 60.43 2kmc s THR 76 Cb -0.11 -2.85 -0.05 0.00 1.34 0.00 0.00 72.50 70.83 2kmc s THR 76 CO 0.15 0.00 1.73 -0.07 -0.54 0.00 0.00 174.62 175.89 2kmc h LEU 77 N -0.42 -0.02 -0.56 4.79 -0.00 -1.51 0.19 115.31 117.77 2kmc h LEU 77 Ca -0.41 0.03 -0.07 0.00 -0.00 0.00 0.00 57.88 57.44 2kmc h LEU 77 Cb 1.29 0.05 -0.02 0.00 -0.00 0.00 0.00 40.66 41.98 2kmc h LEU 77 CO 0.49 0.02 0.08 -0.78 -0.00 0.00 0.00 178.44 178.25 2kmc h ASP 78 N 0.09 0.90 -0.54 -0.43 3.58 -1.78 0.47 116.42 118.72 2kmc h ASP 78 Ca 0.09 -0.27 -0.08 0.00 0.42 0.00 0.00 57.03 57.19 2kmc h ASP 78 Cb 0.09 -0.24 -0.02 0.00 1.72 0.00 0.00 39.33 40.88 2kmc h ASP 78 CO -0.13 0.94 0.02 0.50 -2.88 0.00 0.00 179.24 177.69 2kmc h LYS 79 N 0.83 0.93 -0.35 0.28 3.64 -1.75 -3.05 116.57 117.10 2kmc h LYS 79 Ca 0.17 -0.29 -0.16 0.00 -1.27 0.00 0.00 60.65 59.10 2kmc h LYS 79 Cb 0.43 -0.09 -0.00 0.00 -0.41 0.00 0.00 32.23 32.16 2kmc h LYS 79 CO 0.01 0.94 -0.43 0.00 -2.27 0.00 0.00 179.45 177.70 2kmc n GLY 81 N 0.22 1.26 3.61 0.00 0.00 0.10 -5.09 105.19 105.29 2kmc n GLY 81 Ca -0.03 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.61 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 5.28 0.38 1.61 0.11 -0.83 -5.03 120.40 119.93 2kmc s VAL 82 Ca 0.00 0.29 0.03 0.00 -2.93 0.00 0.00 61.98 59.36 2kmc s VAL 82 Cb 0.00 -3.57 0.03 0.00 -1.53 0.00 0.00 36.38 31.30 2kmc s VAL 82 CO 0.00 0.25 0.21 0.00 -3.33 0.00 0.00 175.10 172.23 2kmc n GLN 83 N 4.93 0.97 0.00 1.54 10.64 -1.26 -4.49 117.38 129.71 2kmc n GLN 83 Ca -0.13 -2.50 0.10 0.00 -1.83 0.00 0.00 57.00 52.65 2kmc n GLN 83 Cb 0.52 0.39 0.54 0.00 -0.86 0.00 0.00 30.24 30.82 2kmc n GLN 83 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 2kmc n ALA 84 N -2.09 2.12 0.63 2.61 0.00 -1.26 -1.88 120.51 120.63 2kmc n ALA 84 Ca -0.13 -0.10 0.12 0.00 0.00 0.00 0.00 53.44 53.32 2kmc n ALA 84 Cb 0.45 -1.34 0.16 0.00 0.00 0.00 0.00 19.45 18.73 2kmc n ALA 84 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 2kmc n ASP 85 N -1.23 0.65 -4.73 0.00 9.92 -1.26 -4.88 116.55 115.03 2kmc n ASP 85 Ca 0.11 0.02 -0.39 0.00 -0.53 0.00 0.00 54.79 54.00 2kmc n ASP 85 Cb 0.15 0.27 -0.05 0.00 -0.64 0.00 0.00 41.12 40.84 2kmc n ASP 85 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 2kmc s ALA 86 N -3.15 3.41 -0.36 2.24 0.00 -0.79 -5.01 121.76 118.11 2kmc s ALA 86 Ca 0.07 0.01 -0.29 0.00 0.00 0.00 0.00 51.96 51.75 2kmc s ALA 86 Cb 0.14 -2.81 -0.00 0.00 0.00 0.00 0.00 23.12 20.44 2kmc s ALA 86 CO 0.73 -0.02 1.58 1.21 0.00 0.00 0.00 175.76 179.26 2kmc s ASN 87 N 0.57 6.18 -0.14 0.00 2.47 -1.26 -4.90 114.94 117.85 2kmc s ASN 87 Ca 0.32 1.11 -0.01 0.00 0.42 0.00 0.00 52.86 54.70 2kmc s ASN 87 Cb -0.17 -2.53 -0.02 0.00 -1.45 0.00 0.00 41.25 37.08 2kmc s ASN 87 CO 0.15 -1.51 -0.11 -0.22 -3.72 0.00 0.00 177.10 171.69 2kmc s LEU 88 N 5.95 2.83 0.07 3.21 2.96 -1.26 -2.98 118.68 129.46 2kmc s LEU 88 Ca 0.70 -0.29 0.06 0.00 -0.22 0.00 0.00 54.13 54.38 2kmc s LEU 88 Cb -0.18 -1.65 -0.04 0.00 0.50 0.00 0.00 46.19 44.82 2kmc s LEU 88 CO 0.32 0.16 -0.10 -0.22 -1.32 0.00 0.00 176.35 175.19 2kmc s LEU 89 N 0.40 3.03 -0.22 -0.68 2.96 0.58 -1.47 118.68 123.28 2kmc s LEU 89 Ca -0.09 -0.33 0.00 0.00 -0.22 0.00 0.00 54.13 53.50 2kmc s LEU 89 Cb -0.15 -1.80 0.06 0.00 0.50 0.00 0.00 46.19 44.79 2kmc s LEU 89 CO 0.05 0.21 -0.05 0.12 -1.32 0.00 0.00 176.35 175.36 2kmc s PHE 90 N -1.13 2.21 -0.00 5.38 5.36 0.15 0.50 117.98 130.44 2kmc s PHE 90 Ca 0.20 -1.60 -0.04 0.00 -0.96 0.00 0.00 56.93 54.53 2kmc s PHE 90 Cb -0.11 -1.51 -0.00 0.00 -0.34 0.00 0.00 43.02 41.06 2kmc s PHE 90 CO 0.11 -0.74 0.07 -0.08 -1.46 0.00 0.00 175.22 173.12 2kmc s THR 91 N 1.46 0.07 0.10 0.12 -1.32 -1.02 -0.05 115.64 115.00 2kmc s THR 91 Ca -0.04 -0.57 -0.34 0.00 -1.21 0.00 0.00 61.69 59.52 2kmc s THR 91 Cb -0.18 -0.29 -0.14 0.00 -1.51 0.00 0.00 72.50 70.38 2kmc s THR 91 CO -0.07 -0.32 1.62 -2.65 -2.21 0.00 0.00 174.62 171.00 2kmc n PRO 92 N 1.93 2.06 0.10 7.08 -0.02 -1.26 -2.65 135.00 142.24 2kmc n PRO 92 Ca -0.20 0.74 -0.04 0.00 -2.02 0.00 0.00 63.50 61.98 2kmc n PRO 92 Cb 0.56 -2.52 0.13 0.00 -0.02 0.00 0.00 33.50 31.65 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 6.48 0.15 -5.73 -0.52 3.07 -1.58 -3.47 115.11 113.51 2kmc h GLN 93 Ca -0.46 -0.11 -0.33 0.00 0.09 0.00 0.00 58.65 57.85 2kmc h GLN 93 Cb 1.27 0.02 0.01 0.00 0.08 0.00 0.00 27.48 28.86 2kmc h GLN 93 CO 0.89 0.73 -0.94 -2.39 0.09 0.00 0.00 178.83 177.21 2kmc n HIS 94 N -3.83 -2.00 -1.59 0.06 1.44 -1.17 -4.66 115.22 103.47 2kmc n HIS 94 Ca -0.02 0.84 -0.52 0.00 -2.01 0.00 0.00 57.72 56.01 2kmc n HIS 94 Cb 0.63 -1.51 -0.06 0.00 0.12 0.00 0.00 29.99 29.17 2kmc n HIS 94 CO 0.00 0.00 0.00 1.17 -2.81 0.00 0.00 176.34 174.70 2kmc n LYS 95 N -0.53 1.44 0.00 -1.40 3.00 -1.26 -5.17 118.16 114.24 2kmc n LYS 95 Ca -0.11 0.48 0.14 0.00 -0.00 0.00 0.00 58.31 58.82 2kmc n LYS 95 Cb 0.54 -2.45 0.48 0.00 0.00 0.00 0.00 35.03 33.61 2kmc n LYS 95 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.40 176.07