#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 0.00 0.08 -0.61 0.13 -1.26 -4.80 119.36 112.90 2kmc n ILE -4 Ca 0.00 0.00 -0.11 0.00 -1.10 0.00 0.00 62.75 61.54 2kmc n ILE -4 Cb 0.00 -0.23 -0.08 0.00 -0.84 0.00 0.00 39.64 38.49 2kmc n ILE -4 CO 0.00 0.00 0.00 -0.78 2.80 0.00 0.00 176.55 178.57 2kmc h ASP -3 N 0.00 -0.23 -2.92 9.51 3.58 -2.13 -3.39 116.42 120.85 2kmc h ASP -3 Ca 0.00 -0.30 -0.55 0.00 0.42 0.00 0.00 57.03 56.60 2kmc h ASP -3 Cb 0.44 0.06 -0.07 0.00 1.72 0.00 0.00 39.33 41.48 2kmc h ASP -3 CO 0.00 0.28 1.06 -2.84 -2.88 0.00 0.00 179.24 174.86 2kmc s PRO -2 N -3.70 3.37 0.29 0.28 0.02 -1.26 -5.01 135.00 128.99 2kmc s PRO -2 Ca -0.13 0.36 0.07 0.00 0.02 0.00 0.00 61.00 61.32 2kmc s PRO -2 Cb 0.01 -4.09 -0.03 0.00 0.02 0.00 0.00 34.50 30.41 2kmc s PRO -2 CO 0.48 -1.87 0.25 -0.59 -0.33 0.00 0.00 177.00 174.95 2kmc s PHE -1 N 5.69 3.02 -0.20 6.54 -0.71 -1.26 -4.71 117.98 126.35 2kmc s PHE -1 Ca 0.49 -0.20 -0.29 0.00 -1.04 0.00 0.00 56.93 55.88 2kmc s PHE -1 Cb -0.10 -1.61 -0.03 0.00 -1.21 0.00 0.00 43.02 40.08 2kmc s PHE -1 CO 0.25 0.34 1.54 0.99 -1.34 0.00 0.00 175.22 177.00 2kmc s THR 0 N -2.21 3.80 0.86 -4.49 2.01 -1.26 -4.98 115.64 109.36 2kmc s THR 0 Ca 0.37 0.92 -0.11 0.00 0.31 0.00 0.00 61.69 63.18 2kmc s THR 0 Cb -0.07 -3.75 0.11 0.00 0.01 0.00 0.00 72.50 68.80 2kmc s THR 0 CO 0.26 -0.26 1.15 -0.04 -0.69 0.00 0.00 174.62 175.04 2kmc s MET 1 N 4.37 1.43 0.00 4.92 1.00 -1.26 -4.84 119.30 124.93 2kmc s MET 1 Ca 0.68 1.52 -0.02 0.00 0.00 0.00 0.00 55.69 57.87 2kmc s MET 1 Cb -0.25 -1.78 -0.09 0.00 0.00 0.00 0.00 34.83 32.72 2kmc s MET 1 CO 0.27 -2.32 2.50 1.47 0.00 0.00 0.00 175.02 176.94 2kmc n LEU 2 N -3.84 5.23 -0.09 -0.03 -0.00 -1.26 -4.22 117.00 112.78 2kmc n LEU 2 Ca 0.12 -2.62 0.02 0.00 -0.00 0.00 0.00 56.01 53.52 2kmc n LEU 2 Cb 0.52 -1.21 0.33 0.00 -0.00 0.00 0.00 43.42 43.06 2kmc n LEU 2 CO 0.50 1.22 1.16 0.28 -0.00 0.00 0.00 177.39 180.54 2kmc h SER 3 N 1.71 0.65 -2.73 1.45 0.02 -2.02 -3.26 113.55 109.37 2kmc h SER 3 Ca 0.06 -0.03 -0.60 0.00 -0.84 0.00 0.00 61.79 60.38 2kmc h SER 3 Cb 1.15 -0.16 -0.39 0.00 0.14 0.00 0.00 62.40 63.14 2kmc h SER 3 CO 0.08 0.50 -0.84 -0.55 -1.14 0.00 0.00 176.83 174.88 2kmc s SER 4 N -6.56 2.68 -0.36 3.07 0.15 -1.26 -4.93 113.70 106.50 2kmc s SER 4 Ca -0.09 -3.05 0.12 0.00 0.70 0.00 0.00 55.95 53.63 2kmc s SER 4 Cb 0.17 -0.78 0.41 0.00 -1.71 0.00 0.00 66.02 64.11 2kmc s SER 4 CO 0.76 -0.19 1.44 0.61 1.20 0.00 0.00 173.24 177.07 2kmc n GLY 5 N 2.92 1.75 0.59 9.45 0.00 -1.23 -5.02 105.19 113.65 2kmc n GLY 5 Ca 0.22 -0.22 0.00 0.00 0.00 0.00 0.00 46.02 46.02 2kmc n GLY 5 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2kmc n ASP 6 N -1.11 0.00 -1.78 1.61 -0.08 -1.26 -4.87 116.55 109.05 2kmc n ASP 6 Ca -0.10 0.00 -0.18 0.00 -1.51 0.00 0.00 54.79 52.99 2kmc n ASP 6 Cb 0.86 0.14 -0.06 0.00 2.34 0.00 0.00 41.12 44.41 2kmc n ASP 6 CO 0.00 0.00 0.00 0.18 0.12 0.00 0.00 177.20 177.50 2kmc n LEU 7 N -1.44 -1.44 -0.00 -2.67 4.77 -1.26 -4.77 117.00 110.18 2kmc n LEU 7 Ca 0.00 0.34 -0.04 0.00 -0.03 0.00 0.00 56.01 56.28 2kmc n LEU 7 Cb 0.00 -2.61 -0.01 0.00 -2.33 0.00 0.00 43.42 38.47 2kmc n LEU 7 CO 0.00 -0.74 -0.42 0.41 -1.33 0.00 0.00 177.39 175.31 2kmc n THR 8 N -2.67 0.79 -2.16 -5.08 -1.04 -1.26 -5.02 114.28 97.84 2kmc n THR 8 Ca -0.19 0.13 -0.19 0.00 -2.04 0.00 0.00 64.05 61.76 2kmc n THR 8 Cb 0.62 -1.66 -0.03 0.00 -1.82 0.00 0.00 70.33 67.45 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 -3.46 -5.39 -3.49 8.00 7.64 -1.26 -4.96 113.62 110.70 2kmc n SER 9 Ca -0.07 0.10 -0.14 0.00 1.01 0.00 0.00 58.87 59.77 2kmc n SER 9 Cb 0.35 -4.47 -0.04 0.00 -1.01 0.00 0.00 64.21 59.04 2kmc n SER 9 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2kmc s ALA 10 N -2.88 -1.74 -0.22 -0.43 0.00 -1.26 -5.14 121.76 110.08 2kmc s ALA 10 Ca 0.00 1.03 -0.08 0.00 0.00 0.00 0.00 51.96 52.90 2kmc s ALA 10 Cb 0.00 0.27 -0.04 0.00 0.00 0.00 0.00 23.12 23.35 2kmc s ALA 10 CO 0.00 -0.54 0.10 -1.12 0.00 0.00 0.00 175.76 174.20 2kmc s SER 11 N -1.89 5.64 0.27 0.00 0.01 -1.26 -4.63 113.70 111.83 2kmc s SER 11 Ca -0.04 -0.00 0.06 0.00 1.31 0.00 0.00 55.95 57.28 2kmc s SER 11 Cb -0.01 -2.00 -0.03 0.00 0.21 0.00 0.00 66.02 64.20 2kmc s SER 11 CO -0.02 0.07 0.32 -1.66 0.41 0.00 0.00 173.24 172.36 2kmc s TRP 12 N 1.01 3.23 -0.46 2.43 1.48 0.16 -4.58 118.94 122.21 2kmc s TRP 12 Ca 0.05 -0.11 -0.28 0.00 -1.06 0.00 0.00 56.10 54.70 2kmc s TRP 12 Cb -0.14 -1.61 0.03 0.00 -1.16 0.00 0.00 33.47 30.59 2kmc s TRP 12 CO 0.03 0.36 1.07 -1.21 -4.06 0.00 0.00 176.95 173.14 2kmc s GLU 13 N -3.97 3.69 -0.26 3.25 8.01 -1.26 -0.46 118.70 127.69 2kmc s GLU 13 Ca 0.36 0.48 -0.09 0.00 0.01 0.00 0.00 54.97 55.73 2kmc s GLU 13 Cb -0.08 -3.90 -0.03 0.00 -4.31 0.00 0.00 34.13 25.80 2kmc s GLU 13 CO 0.28 -1.30 0.11 -1.17 0.01 0.00 0.00 175.26 173.19 2kmc s LEU 14 N 4.19 3.67 -0.27 1.80 2.96 0.99 -4.63 118.68 127.38 2kmc s LEU 14 Ca 0.44 -0.18 -0.18 0.00 -0.22 0.00 0.00 54.13 53.99 2kmc s LEU 14 Cb -0.08 -1.99 -0.02 0.00 0.50 0.00 0.00 46.19 44.60 2kmc s LEU 14 CO 0.29 -0.05 0.53 0.54 -1.32 0.00 0.00 176.35 176.33 2kmc s VAL 15 N 1.66 5.05 -0.27 1.68 0.11 -1.26 -0.99 120.40 126.39 2kmc s VAL 15 Ca 0.06 0.84 -0.01 0.00 -2.93 0.00 0.00 61.98 59.95 2kmc s VAL 15 Cb -0.16 -3.86 0.04 0.00 -1.53 0.00 0.00 36.38 30.88 2kmc s VAL 15 CO 0.06 0.04 -0.06 -0.69 -3.33 0.00 0.00 175.10 171.13 2kmc s VAL 16 N 2.35 2.75 -0.42 2.04 1.01 0.53 -3.04 120.40 125.62 2kmc s VAL 16 Ca 0.21 -1.25 -0.24 0.00 0.00 0.00 0.00 61.98 60.70 2kmc s VAL 16 Cb -0.16 -2.49 0.02 0.00 0.00 0.00 0.00 36.38 33.75 2kmc s VAL 16 CO 0.10 0.07 0.82 -0.13 0.00 0.00 0.00 175.10 175.95 2kmc s ARG 17 N 1.26 3.56 -0.42 2.72 0.52 -0.13 -1.37 118.95 125.07 2kmc s ARG 17 Ca -0.03 0.10 -0.27 0.00 -0.52 0.00 0.00 55.73 55.02 2kmc s ARG 17 Cb -0.18 -3.89 0.02 0.00 0.52 0.00 0.00 34.95 31.42 2kmc s ARG 17 CO -0.04 -1.05 0.99 0.08 0.02 0.00 0.00 175.30 175.30 2kmc s VAL 18 N 3.33 4.45 -0.48 3.52 1.01 0.27 0.43 120.40 132.93 2kmc s VAL 18 Ca 0.32 1.09 -0.17 0.00 0.00 0.00 0.00 61.98 63.22 2kmc s VAL 18 Cb -0.12 -4.44 0.07 0.00 0.00 0.00 0.00 36.38 31.89 2kmc s VAL 18 CO 0.21 -0.75 0.46 -0.62 0.00 0.00 0.00 175.10 174.41 2kmc s ASP 19 N 2.13 6.17 0.66 3.32 2.15 0.23 -0.81 116.67 130.52 2kmc s ASP 19 Ca 0.41 -1.21 -0.14 0.00 0.43 0.00 0.00 52.55 52.04 2kmc s ASP 19 Cb -0.10 -2.21 -0.00 0.00 -0.30 0.00 0.00 42.92 40.30 2kmc s ASP 19 CO 0.24 -0.72 1.08 -1.00 -0.17 0.00 0.00 175.17 174.61 2kmc s HIS 20 N 1.92 2.81 0.20 -5.34 3.76 -1.24 -4.24 115.29 113.16 2kmc s HIS 20 Ca 0.07 1.52 -0.15 0.00 -0.15 0.00 0.00 55.06 56.36 2kmc s HIS 20 Cb -0.23 -3.05 0.20 0.00 1.11 0.00 0.00 32.58 30.61 2kmc s HIS 20 CO 0.08 -1.45 1.63 0.00 -0.85 0.00 0.00 174.74 174.15 2kmc h ALA 21 N -0.16 0.37 -2.44 -1.40 0.00 -1.97 -3.42 119.26 110.24 2kmc h ALA 21 Ca -0.46 0.22 -0.35 0.00 0.00 0.00 0.00 54.91 54.32 2kmc h ALA 21 Cb 1.23 0.46 -0.14 0.00 0.00 0.00 0.00 17.79 19.33 2kmc h ALA 21 CO 0.55 -0.44 -0.59 -0.80 0.00 0.00 0.00 179.25 177.97 2kmc s ASN 22 N -5.22 1.09 0.00 0.00 -0.87 -1.26 -4.83 114.94 103.85 2kmc s ASN 22 Ca -0.14 -1.47 0.00 0.00 -1.57 0.00 0.00 52.86 49.68 2kmc s ASN 22 Cb 0.18 0.32 0.00 0.00 -0.02 0.00 0.00 41.25 41.74 2kmc s ASN 22 CO 0.73 -0.84 0.00 0.61 -2.57 0.00 0.00 177.10 175.03 2kmc n GLY 23 N -0.47 2.64 3.41 0.66 0.00 -1.26 -4.61 105.19 105.56 2kmc n GLY 23 Ca 0.01 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.87 2kmc n GLY 23 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2kmc n GLU 24 N -2.00 -1.59 -3.62 1.61 1.02 -1.26 -5.00 120.64 109.80 2kmc n GLU 24 Ca 0.00 1.22 -0.29 0.00 -0.02 0.00 0.00 57.16 58.07 2kmc n GLU 24 Cb 0.00 -3.82 -0.15 0.00 -0.02 0.00 0.00 31.44 27.46 2kmc n GLU 24 CO 0.00 0.00 0.00 -0.65 1.18 0.00 0.00 177.13 177.66 2kmc s GLN 25 N -3.76 0.47 -0.72 3.49 -0.21 -1.26 -5.08 119.66 112.60 2kmc s GLN 25 Ca 0.07 -0.87 -0.19 0.00 0.02 0.00 0.00 55.36 54.39 2kmc s GLN 25 Cb -0.01 -1.55 0.12 0.00 1.00 0.00 0.00 33.01 32.57 2kmc s GLN 25 CO 0.83 -1.03 0.87 -0.65 -2.12 0.00 0.00 175.29 173.19 2kmc s GLN 26 N 1.75 3.27 -0.03 2.91 -0.21 -1.25 -3.67 119.66 122.44 2kmc s GLN 26 Ca 0.10 -1.51 -0.30 0.00 0.02 0.00 0.00 55.36 53.68 2kmc s GLN 26 Cb -0.17 -4.45 -0.03 0.00 1.00 0.00 0.00 33.01 29.35 2kmc s GLN 26 CO -0.28 -1.62 1.05 0.99 -2.12 0.00 0.00 175.29 173.32 2kmc s THR 27 N 2.58 4.62 -0.55 -0.19 2.01 0.01 -4.72 115.64 119.40 2kmc s THR 27 Ca 0.20 1.89 -0.17 0.00 0.31 0.00 0.00 61.69 63.91 2kmc s THR 27 Cb -0.16 -4.21 0.11 0.00 0.01 0.00 0.00 72.50 68.24 2kmc s THR 27 CO 0.01 0.09 0.57 -1.61 -0.69 0.00 0.00 174.62 172.98 2kmc s GLU 28 N 1.47 3.02 -0.25 4.92 2.02 -1.26 0.96 118.70 129.57 2kmc s GLU 28 Ca 0.53 -1.46 -0.14 0.00 0.02 0.00 0.00 54.97 53.92 2kmc s GLU 28 Cb -0.22 -4.25 -0.04 0.00 0.10 0.00 0.00 34.13 29.72 2kmc s GLU 28 CO 0.25 -1.36 0.31 0.42 0.02 0.00 0.00 175.26 174.90 2kmc s ILE 29 N 2.07 5.24 -0.50 -1.63 -1.09 -0.47 -4.92 121.20 119.89 2kmc s ILE 29 Ca 0.07 0.47 -0.16 0.00 -2.23 0.00 0.00 60.65 58.80 2kmc s ILE 29 Cb -0.26 -3.64 0.10 0.00 -1.58 0.00 0.00 42.46 37.07 2kmc s ILE 29 CO 0.05 0.23 0.44 -0.89 -1.23 0.00 0.00 174.94 173.55 2kmc s THR 30 N 1.63 5.22 -0.09 2.92 2.01 -1.26 -0.34 115.64 125.73 2kmc s THR 30 Ca 0.13 -1.25 -0.03 0.00 0.31 0.00 0.00 61.69 60.85 2kmc s THR 30 Cb -0.15 -4.22 -0.04 0.00 0.01 0.00 0.00 72.50 68.10 2kmc s THR 30 CO 0.08 -0.71 0.05 -0.76 -0.69 0.00 0.00 174.62 172.60 2kmc s LEU 31 N 1.62 3.88 -0.46 4.42 1.43 -0.16 -4.89 118.68 124.52 2kmc s LEU 31 Ca 0.04 0.25 -0.18 0.00 -1.03 0.00 0.00 54.13 53.21 2kmc s LEU 31 Cb -0.27 -1.95 0.04 0.00 0.03 0.00 0.00 46.19 44.05 2kmc s LEU 31 CO 0.05 0.38 0.52 -0.60 0.23 0.00 0.00 176.35 176.93 2kmc s ARG 32 N -1.02 3.11 0.13 1.70 3.52 -1.26 -0.01 118.95 125.13 2kmc s ARG 32 Ca 0.15 -0.82 0.04 0.00 -0.13 0.00 0.00 55.73 54.96 2kmc s ARG 32 Cb -0.12 -4.03 -0.04 0.00 -1.56 0.00 0.00 34.95 29.20 2kmc s ARG 32 CO 0.04 -1.02 -0.10 0.14 -0.81 0.00 0.00 175.30 173.55 2kmc s VAL 33 N 2.34 1.07 0.30 7.11 -7.23 0.39 -4.79 120.40 119.59 2kmc s VAL 33 Ca 0.14 -1.99 0.10 0.00 -1.81 0.00 0.00 61.98 58.41 2kmc s VAL 33 Cb -0.18 -1.76 -0.05 0.00 0.56 0.00 0.00 36.38 34.95 2kmc s VAL 33 CO 0.13 -0.74 -0.03 -0.55 -0.31 0.00 0.00 175.10 173.60 2kmc s SER 34 N -3.06 4.23 0.56 4.85 0.15 -1.26 0.36 113.70 119.53 2kmc s SER 34 Ca 0.15 -0.85 0.27 0.00 0.70 0.00 0.00 55.95 56.21 2kmc s SER 34 Cb 0.02 -0.62 1.63 0.00 -1.71 0.00 0.00 66.02 65.35 2kmc s SER 34 CO -0.00 -0.09 2.18 1.23 1.20 0.00 0.00 173.24 177.76 2kmc h GLY 35 N 1.91 0.00 1.71 9.45 0.00 -1.94 -1.83 103.07 112.37 2kmc h GLY 35 Ca -0.43 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.90 2kmc h GLY 35 CO 0.63 0.00 0.00 2.09 0.00 0.00 0.00 176.54 179.26 2kmc n ASP 36 N -3.88 0.00 -4.74 0.19 5.75 -1.26 -0.48 116.55 112.13 2kmc n ASP 36 Ca -0.03 0.15 -0.41 0.00 -0.01 0.00 0.00 54.79 54.50 2kmc n ASP 36 Cb 0.13 -0.35 -0.05 0.00 -1.03 0.00 0.00 41.12 39.82 2kmc n ASP 36 CO 0.00 0.00 0.00 -0.22 -0.11 0.00 0.00 177.20 176.87 2kmc s LEU 37 N -2.71 4.56 0.33 -2.12 2.96 -0.69 -4.81 118.68 116.19 2kmc s LEU 37 Ca 0.17 1.92 -0.15 0.00 -0.22 0.00 0.00 54.13 55.84 2kmc s LEU 37 Cb 0.14 -3.60 -0.09 0.00 0.50 0.00 0.00 46.19 43.14 2kmc s LEU 37 CO 0.33 -0.01 0.75 -1.38 -1.32 0.00 0.00 176.35 174.72 2kmc s HIS 38 N -0.53 3.37 0.31 5.38 -3.43 -1.26 0.04 115.29 119.17 2kmc s HIS 38 Ca 0.45 1.23 0.05 0.00 -0.80 0.00 0.00 55.06 55.99 2kmc s HIS 38 Cb -0.26 -2.55 0.67 0.00 -1.43 0.00 0.00 32.58 29.02 2kmc s HIS 38 CO 0.32 0.08 1.85 0.82 -2.00 0.00 0.00 174.74 175.81 2kmc h ILE 39 N 1.94 0.88 -0.00 -5.38 1.08 -0.63 0.19 117.51 115.58 2kmc h ILE 39 Ca -0.48 -0.30 -0.01 0.00 -0.39 0.00 0.00 64.86 63.69 2kmc h ILE 39 Cb 1.17 -0.06 -0.00 0.00 -3.07 0.00 0.00 36.82 34.86 2kmc h ILE 39 CO 0.65 0.16 -0.03 1.23 -0.69 0.00 0.00 178.15 179.47 2kmc h GLY 40 N 0.86 0.01 1.55 5.37 0.00 -1.10 -1.03 103.07 108.73 2kmc h GLY 40 Ca 0.48 -0.00 -0.19 0.00 0.00 0.00 0.00 47.33 47.61 2kmc h GLY 40 CO -0.24 0.00 -0.76 -1.33 0.00 0.00 0.00 176.54 174.21 2kmc h GLY 41 N 0.10 0.48 0.94 4.60 0.00 -0.87 -2.21 103.07 106.11 2kmc h GLY 41 Ca 0.00 -0.69 -0.02 0.00 0.00 0.00 0.00 47.33 46.62 2kmc h GLY 41 CO 0.00 0.62 0.15 -2.08 0.00 0.00 0.00 176.54 175.23 2kmc h VAL 42 N 0.29 1.18 -0.48 4.60 2.07 -0.97 -0.38 116.25 122.56 2kmc h VAL 42 Ca -0.04 -0.56 0.08 0.00 0.82 0.00 0.00 66.70 67.00 2kmc h VAL 42 Cb 1.34 0.88 -0.06 0.00 -1.52 0.00 0.00 31.29 31.93 2kmc h VAL 42 CO 0.13 0.20 0.11 -0.03 0.02 0.00 0.00 177.57 178.00 2kmc h MET 43 N 0.44 0.25 -0.68 1.57 -1.53 -1.13 -0.11 114.93 113.74 2kmc h MET 43 Ca 0.12 -0.01 -0.06 0.00 -3.44 0.00 0.00 59.70 56.31 2kmc h MET 43 Cb 0.17 -0.06 -0.03 0.00 -0.55 0.00 0.00 31.60 31.14 2kmc h MET 43 CO -0.01 0.16 0.20 1.25 0.14 0.00 0.00 176.91 178.65 2kmc h LEU 44 N 0.25 0.99 -1.11 3.39 5.85 -1.14 -2.63 115.31 120.91 2kmc h LEU 44 Ca 0.24 -0.18 -0.08 0.00 0.84 0.00 0.00 57.88 58.70 2kmc h LEU 44 Cb 0.30 -0.26 -0.01 0.00 0.37 0.00 0.00 40.66 41.06 2kmc h LEU 44 CO -0.30 0.93 -0.20 0.11 -0.34 0.00 0.00 178.44 178.64 2kmc h LYS 45 N 1.02 0.39 -0.27 1.25 1.57 -0.00 0.25 116.57 120.77 2kmc h LYS 45 Ca 0.22 -0.12 -0.01 0.00 -1.87 0.00 0.00 60.65 58.87 2kmc h LYS 45 Cb 0.30 -0.03 -0.01 0.00 0.08 0.00 0.00 32.23 32.56 2kmc h LYS 45 CO -0.01 0.58 0.13 -0.07 -0.57 0.00 0.00 179.45 179.51 2kmc h LEU 46 N 0.35 0.36 -0.66 2.94 -0.00 -0.72 0.90 115.31 118.48 2kmc h LEU 46 Ca 0.06 -0.13 -0.05 0.00 -0.00 0.00 0.00 57.88 57.76 2kmc h LEU 46 Cb 0.56 -0.09 -0.03 0.00 -0.00 0.00 0.00 40.66 41.10 2kmc h LEU 46 CO 0.04 0.38 0.21 0.58 -0.00 0.00 0.00 178.44 179.65 2kmc h VAL 47 N 0.30 1.25 -0.83 1.22 2.07 -1.12 -2.67 116.25 116.48 2kmc h VAL 47 Ca 0.09 -0.86 0.00 0.00 0.82 0.00 0.00 66.70 66.76 2kmc h VAL 47 Cb 0.12 0.55 -0.04 0.00 -1.52 0.00 0.00 31.29 30.40 2kmc h VAL 47 CO -0.01 0.33 0.53 -0.08 0.02 0.00 0.00 177.57 178.36 2kmc h GLU 48 N 0.96 1.10 -0.04 1.57 4.81 -0.26 0.31 114.58 123.04 2kmc h GLU 48 Ca 0.21 -0.08 -0.14 0.00 -0.13 0.00 0.00 59.36 59.22 2kmc h GLU 48 Cb 0.29 -0.24 -0.01 0.00 0.63 0.00 0.00 28.75 29.41 2kmc h GLU 48 CO -0.01 0.74 -0.63 0.37 -0.73 0.00 0.00 179.01 178.75 2kmc h GLN 49 N 1.13 0.15 0.03 1.92 5.75 -0.50 -3.29 115.11 120.30 2kmc h GLN 49 Ca 0.30 -0.11 -0.36 0.00 -0.15 0.00 0.00 58.65 58.34 2kmc h GLN 49 Cb -0.10 0.02 -0.05 0.00 1.07 0.00 0.00 27.48 28.41 2kmc h GLN 49 CO -0.06 0.73 -2.15 -1.33 -2.65 0.00 0.00 178.83 173.37 2kmc n MET 50 N -3.83 0.68 -3.01 1.69 2.81 -1.04 -5.05 117.12 109.37 2kmc n MET 50 Ca -0.02 0.18 -0.12 0.00 -1.81 0.00 0.00 57.70 55.93 2kmc n MET 50 Cb 0.63 -1.63 0.01 0.00 -0.71 0.00 0.00 33.22 31.52 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 -3.15 -7.49 -3.96 7.83 5.03 0.11 -5.04 115.26 108.59 2kmc n ASN 51 Ca -0.32 0.29 -0.22 0.00 0.87 0.00 0.00 54.58 55.20 2kmc n ASN 51 Cb 1.06 -4.75 -0.16 0.00 -1.02 0.00 0.00 39.78 34.91 2kmc n ASN 51 CO 0.00 0.00 0.00 -0.63 -1.83 0.00 0.00 177.26 174.80 2kmc s ILE 52 N -2.53 0.79 -1.35 2.41 1.01 -1.26 -5.06 121.20 115.21 2kmc s ILE 52 Ca 0.22 -0.29 -0.17 0.00 0.00 0.00 0.00 60.65 60.41 2kmc s ILE 52 Cb -0.05 -0.76 0.05 0.00 0.01 0.00 0.00 42.46 41.71 2kmc s ILE 52 CO 0.79 0.28 1.94 0.00 0.00 0.00 0.00 174.94 177.94 2kmc n ALA 53 N 3.86 4.26 -2.54 9.38 0.00 -1.26 -4.91 120.51 129.30 2kmc n ALA 53 Ca -0.24 -3.83 -0.24 0.00 0.00 0.00 0.00 53.44 49.13 2kmc n ALA 53 Cb 0.52 -3.58 -0.09 0.00 0.00 0.00 0.00 19.45 16.30 2kmc n ALA 53 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 2kmc s GLN 54 N 3.91 2.01 -0.52 0.00 -1.52 -1.26 -5.09 119.66 117.19 2kmc s GLN 54 Ca 0.52 -1.73 -0.16 0.00 -1.95 0.00 0.00 55.36 52.04 2kmc s GLN 54 Cb 0.08 -1.91 0.11 0.00 -0.22 0.00 0.00 33.01 31.07 2kmc s GLN 54 CO 0.02 0.21 0.47 0.34 -0.25 0.00 0.00 175.29 176.08 2kmc s ASP 55 N -3.66 6.18 0.46 5.90 -1.08 -1.26 -4.92 116.67 118.29 2kmc s ASP 55 Ca 0.33 -1.64 0.25 0.00 -0.52 0.00 0.00 52.55 50.97 2kmc s ASP 55 Cb -0.02 -2.20 0.52 0.00 -1.46 0.00 0.00 42.92 39.76 2kmc s ASP 55 CO 0.18 -0.80 1.67 -0.50 0.52 0.00 0.00 175.17 176.24 2kmc h TRP 56 N 8.86 0.00 0.00 -5.34 4.06 -1.98 -3.47 115.95 118.08 2kmc h TRP 56 Ca -0.30 0.00 0.00 0.00 2.06 0.00 0.00 58.89 60.65 2kmc h TRP 56 Cb 1.10 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 29.26 2kmc h TRP 56 CO 0.70 0.02 0.00 0.43 -3.56 0.00 0.00 178.44 176.03 2kmc n SER 57 N -3.10 0.00 -0.74 -3.49 7.64 -1.26 -0.59 113.62 112.08 2kmc n SER 57 Ca 0.03 0.00 0.07 0.00 1.01 0.00 0.00 58.87 59.98 2kmc n SER 57 Cb 0.50 0.00 0.22 0.00 -1.01 0.00 0.00 64.21 63.91 2kmc n SER 57 CO 0.00 0.00 0.00 -0.90 -3.01 0.00 0.00 175.04 171.13 2kmc n ASP 58 N 5.78 3.20 -4.55 6.43 5.75 -1.26 -5.04 116.55 126.86 2kmc n ASP 58 Ca 0.00 -3.20 -0.43 0.00 -0.01 0.00 0.00 54.79 51.14 2kmc n ASP 58 Cb 0.00 -0.53 -0.01 0.00 -1.03 0.00 0.00 41.12 39.55 2kmc n ASP 58 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 2kmc n TYR 59 N -0.87 0.76 -3.90 2.11 9.36 0.24 -4.17 117.16 120.69 2kmc n TYR 59 Ca 0.22 0.67 -0.10 0.00 3.32 0.00 0.00 57.90 62.01 2kmc n TYR 59 Cb 0.85 -2.17 -0.01 0.00 -0.63 0.00 0.00 39.34 37.38 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 -1.19 -0.46 0.07 2.98 0.00 -1.14 -4.95 121.76 117.07 2kmc s ALA 60 Ca 0.61 -0.84 -0.15 0.00 0.00 0.00 0.00 51.96 51.58 2kmc s ALA 60 Cb -0.66 0.87 -0.06 0.00 0.00 0.00 0.00 23.12 23.26 2kmc s ALA 60 CO 0.59 -0.94 0.48 -0.51 0.00 0.00 0.00 175.76 175.38 2kmc s LEU 61 N -3.07 4.43 -0.20 0.00 2.01 -1.26 -2.57 118.68 118.03 2kmc s LEU 61 Ca 0.19 1.03 0.00 0.00 0.01 0.00 0.00 54.13 55.36 2kmc s LEU 61 Cb -0.04 -2.90 0.02 0.00 0.01 0.00 0.00 46.19 43.29 2kmc s LEU 61 CO 0.12 0.23 -0.17 0.86 1.01 0.00 0.00 176.35 178.41 2kmc s TRP 62 N -1.24 2.86 -0.47 0.29 -0.11 0.21 0.07 118.94 120.55 2kmc s TRP 62 Ca 0.30 -1.61 -0.27 0.00 1.22 0.00 0.00 56.10 55.73 2kmc s TRP 62 Cb -0.16 -1.95 0.03 0.00 -1.50 0.00 0.00 33.47 29.88 2kmc s TRP 62 CO 0.17 -0.78 1.05 -0.46 -4.62 0.00 0.00 176.95 172.31 2kmc s TRP 63 N 1.30 2.87 0.23 5.86 -0.11 0.79 0.05 118.94 129.94 2kmc s TRP 63 Ca 0.04 0.58 -0.02 0.00 1.22 0.00 0.00 56.10 57.92 2kmc s TRP 63 Cb -0.14 -4.22 0.25 0.00 -1.50 0.00 0.00 33.47 27.86 2kmc s TRP 63 CO -0.11 -1.19 1.65 1.49 -4.62 0.00 0.00 176.95 174.18 2kmc h GLU 64 N 9.14 0.68 -0.01 5.86 4.81 -1.60 0.28 114.58 133.73 2kmc h GLU 64 Ca -0.23 -0.27 -0.16 0.00 -0.13 0.00 0.00 59.36 58.57 2kmc h GLU 64 Cb 1.07 -0.03 -0.02 0.00 0.63 0.00 0.00 28.75 30.40 2kmc h GLU 64 CO 1.08 0.86 -0.72 1.96 -0.73 0.00 0.00 179.01 181.46 2kmc h GLN 65 N 0.59 0.08 0.00 1.92 4.20 -1.91 -3.21 115.11 116.79 2kmc h GLN 65 Ca 0.08 -0.07 0.00 0.00 0.06 0.00 0.00 58.65 58.72 2kmc h GLN 65 Cb 0.73 0.02 0.00 0.00 0.30 0.00 0.00 27.48 28.52 2kmc h GLN 65 CO 0.06 0.76 -0.95 1.63 -0.67 0.00 0.00 178.83 179.66 2kmc n LYS 66 N -3.72 1.10 -3.42 1.46 4.76 -1.12 -5.00 118.16 112.20 2kmc n LYS 66 Ca -0.02 -0.02 -0.18 0.00 -2.87 0.00 0.00 58.31 55.22 2kmc n LYS 66 Cb 0.70 -1.34 0.07 0.00 -1.84 0.00 0.00 35.03 32.61 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 -1.50 -4.06 -3.86 1.97 1.74 0.95 -5.01 116.66 106.88 2kmc n ARG 67 Ca 0.03 0.78 -0.11 0.00 -0.77 0.00 0.00 57.85 57.78 2kmc n ARG 67 Cb 0.30 -5.58 -0.09 0.00 -1.02 0.00 0.00 32.46 26.07 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 -1.77 3.54 -0.64 0.00 0.52 -1.26 -0.15 118.94 119.17 2kmc s TRP 69 Ca -0.11 0.76 -0.26 0.00 0.02 0.00 0.00 56.10 56.50 2kmc s TRP 69 Cb -0.05 -2.38 0.04 0.00 -1.15 0.00 0.00 33.47 29.93 2kmc s TRP 69 CO 0.00 0.32 1.14 -0.51 0.02 0.00 0.00 176.95 177.92 2kmc s LEU 70 N 0.13 3.61 0.00 2.99 2.01 0.11 -4.75 118.68 122.78 2kmc s LEU 70 Ca 0.21 -0.32 0.20 0.00 0.01 0.00 0.00 54.13 54.22 2kmc s LEU 70 Cb -0.14 -2.79 0.33 0.00 0.01 0.00 0.00 46.19 43.59 2kmc s LEU 70 CO 0.08 -1.55 1.28 0.18 1.01 0.00 0.00 176.35 177.35 2kmc n LEU 71 N 8.46 3.11 -2.41 1.79 4.77 -1.26 -4.13 117.00 127.32 2kmc n LEU 71 Ca 0.04 -1.44 -0.22 0.00 -0.03 0.00 0.00 56.01 54.35 2kmc n LEU 71 Cb 0.48 -0.18 -0.10 0.00 -2.33 0.00 0.00 43.42 41.29 2kmc n LEU 71 CO 0.69 0.66 1.79 0.29 -1.33 0.00 0.00 177.39 179.49 2kmc n LYS 72 N 1.21 2.49 0.21 3.23 5.02 -1.26 -4.60 118.16 124.46 2kmc n LYS 72 Ca 0.16 -1.85 0.07 0.00 -2.02 0.00 0.00 58.31 54.67 2kmc n LYS 72 Cb 0.53 -2.17 0.48 0.00 -0.02 0.00 0.00 35.03 33.85 2kmc n LYS 72 CO 0.00 0.00 0.00 1.79 -0.52 0.00 0.00 177.40 178.67 2kmc h THR 73 N 2.11 0.95 0.00 -0.18 1.35 -1.93 -0.27 112.91 114.94 2kmc h THR 73 Ca 0.36 -1.05 0.00 0.00 -0.55 0.00 0.00 66.41 65.17 2kmc h THR 73 Cb 1.00 1.61 0.00 0.00 -1.73 0.00 0.00 68.15 69.03 2kmc h THR 73 CO 0.71 0.27 -0.09 -0.74 -0.25 0.00 0.00 175.52 175.43 2kmc h HIS 74 N 0.00 0.00 -3.65 4.73 -0.00 -1.95 0.76 115.15 115.04 2kmc h HIS 74 Ca -0.00 0.00 -0.50 0.00 -0.00 0.00 0.00 60.37 59.87 2kmc h HIS 74 Cb 0.59 0.00 -0.02 0.00 -0.00 0.00 0.00 27.41 27.98 2kmc h HIS 74 CO 0.00 0.00 0.06 -1.58 -0.00 0.00 0.00 177.93 176.41 2kmc s TRP 75 N -3.12 3.41 0.64 5.26 0.52 -0.11 -4.84 118.94 120.71 2kmc s TRP 75 Ca 0.10 1.08 -0.07 0.00 0.02 0.00 0.00 56.10 57.24 2kmc s TRP 75 Cb 0.12 -2.44 0.03 0.00 -1.15 0.00 0.00 33.47 30.02 2kmc s TRP 75 CO 0.62 0.06 0.96 0.95 0.02 0.00 0.00 176.95 179.56 2kmc s THR 76 N -2.08 3.14 0.21 2.01 -4.23 -1.26 -0.39 115.64 113.04 2kmc s THR 76 Ca 0.52 -0.06 -0.09 0.00 -1.18 0.00 0.00 61.69 60.88 2kmc s THR 76 Cb -0.10 -3.29 0.15 0.00 1.34 0.00 0.00 72.50 70.60 2kmc s THR 76 CO 0.23 -0.31 1.84 -0.07 -0.54 0.00 0.00 174.62 175.77 2kmc h LEU 77 N -0.36 0.71 -0.80 4.79 4.07 0.62 0.82 115.31 125.15 2kmc h LEU 77 Ca -0.45 0.01 -0.12 0.00 0.08 0.00 0.00 57.88 57.40 2kmc h LEU 77 Cb 1.28 -0.14 -0.01 0.00 1.08 0.00 0.00 40.66 42.86 2kmc h LEU 77 CO 0.61 0.48 -0.42 -0.78 -1.08 0.00 0.00 178.44 177.25 2kmc h ASP 78 N 0.85 0.41 -0.26 -0.43 3.58 -1.04 0.94 116.42 120.47 2kmc h ASP 78 Ca 0.30 -0.18 -0.07 0.00 0.42 0.00 0.00 57.03 57.50 2kmc h ASP 78 Cb 0.07 -0.11 -0.01 0.00 1.72 0.00 0.00 39.33 40.99 2kmc h ASP 78 CO -0.13 0.78 -0.10 0.50 -2.88 0.00 0.00 179.24 177.42 2kmc h LYS 79 N 0.32 0.53 0.12 0.28 1.63 -1.63 -3.30 116.57 114.51 2kmc h LYS 79 Ca 0.03 -0.22 -0.01 0.00 -0.85 0.00 0.00 60.65 59.60 2kmc h LYS 79 Cb 0.87 -0.02 0.00 0.00 -0.60 0.00 0.00 32.23 32.48 2kmc h LYS 79 CO 0.07 0.76 -0.06 0.00 -3.45 0.00 0.00 179.45 176.78 2kmc n GLY 81 N 0.24 1.23 3.58 0.00 0.00 0.31 -5.09 105.19 105.46 2kmc n GLY 81 Ca -0.08 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.52 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 4.81 0.00 1.61 0.11 -1.12 -5.03 120.40 118.79 2kmc s VAL 82 Ca 0.00 0.80 0.00 0.00 -2.93 0.00 0.00 61.98 59.85 2kmc s VAL 82 Cb 0.00 -4.14 0.00 0.00 -1.53 0.00 0.00 36.38 30.71 2kmc s VAL 82 CO 0.00 -0.35 0.00 0.00 -3.33 0.00 0.00 175.10 171.42 2kmc n GLN 83 N 6.22 2.58 0.09 1.54 6.02 -1.26 -4.68 117.38 127.89 2kmc n GLN 83 Ca 0.01 0.00 0.04 0.00 -0.01 0.00 0.00 57.00 57.04 2kmc n GLN 83 Cb 0.48 0.00 0.44 0.00 1.02 0.00 0.00 30.24 32.19 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 0.90 1.67 -0.00 -1.58 0.00 -1.94 -1.26 119.26 117.05 2kmc h ALA 84 Ca 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.82 2kmc h ALA 84 Cb 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.68 2kmc h ALA 84 CO 0.00 0.26 0.00 -0.25 0.00 0.00 0.00 179.25 179.26 2kmc n ASP 85 N -4.41 0.06 -4.69 0.00 8.00 -1.26 -4.72 116.55 109.52 2kmc n ASP 85 Ca 0.01 -1.23 -0.37 0.00 0.71 0.00 0.00 54.79 53.91 2kmc n ASP 85 Cb 0.15 -0.00 -0.07 0.00 -0.02 0.00 0.00 41.12 41.17 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 -2.00 3.56 -0.23 2.24 0.00 -0.48 -5.04 121.76 119.82 2kmc s ALA 86 Ca 0.38 -0.50 -0.29 0.00 0.00 0.00 0.00 51.96 51.55 2kmc s ALA 86 Cb 0.17 -2.53 -0.01 0.00 0.00 0.00 0.00 23.12 20.75 2kmc s ALA 86 CO 0.29 -0.13 1.40 -0.80 0.00 0.00 0.00 175.76 176.53 2kmc s ASN 87 N 0.81 6.66 -0.11 0.00 -0.87 -1.26 -4.63 114.94 115.54 2kmc s ASN 87 Ca 0.18 1.52 0.02 0.00 -1.57 0.00 0.00 52.86 53.01 2kmc s ASN 87 Cb -0.14 -2.54 -0.01 0.00 -0.02 0.00 0.00 41.25 38.54 2kmc s ASN 87 CO 0.06 -1.03 -0.19 -0.22 -2.57 0.00 0.00 177.10 173.15 2kmc s LEU 88 N 4.35 2.41 -0.09 0.60 2.96 -1.17 -1.61 118.68 126.13 2kmc s LEU 88 Ca 0.61 -0.43 0.01 0.00 -0.22 0.00 0.00 54.13 54.10 2kmc s LEU 88 Cb -0.21 -1.51 -0.03 0.00 0.50 0.00 0.00 46.19 44.94 2kmc s LEU 88 CO 0.23 0.18 -0.09 -0.22 -1.32 0.00 0.00 176.35 175.14 2kmc s LEU 89 N 0.24 3.04 -0.36 -0.68 2.96 0.11 -0.96 118.68 123.03 2kmc s LEU 89 Ca -0.12 -0.11 -0.06 0.00 -0.22 0.00 0.00 54.13 53.62 2kmc s LEU 89 Cb -0.16 -1.67 0.06 0.00 0.50 0.00 0.00 46.19 44.92 2kmc s LEU 89 CO 0.07 0.31 0.14 0.12 -1.32 0.00 0.00 176.35 175.66 2kmc s PHE 90 N -0.47 3.32 0.00 5.38 5.36 0.17 0.63 117.98 132.37 2kmc s PHE 90 Ca 0.07 -1.64 -0.07 0.00 -0.96 0.00 0.00 56.93 54.33 2kmc s PHE 90 Cb -0.12 -2.53 0.00 0.00 -0.34 0.00 0.00 43.02 40.03 2kmc s PHE 90 CO 0.02 -0.80 0.13 -0.08 -1.46 0.00 0.00 175.22 173.03 2kmc s THR 91 N 1.35 0.09 0.13 0.12 -1.32 -1.06 0.77 115.64 115.72 2kmc s THR 91 Ca 0.00 -0.71 -0.30 0.00 -1.21 0.00 0.00 61.69 59.47 2kmc s THR 91 Cb -0.21 -0.43 -0.07 0.00 -1.51 0.00 0.00 72.50 70.28 2kmc s THR 91 CO 0.01 -0.39 1.12 -2.16 -2.21 0.00 0.00 174.62 170.99 2kmc s PRO 92 N -1.42 4.54 -0.02 7.08 0.04 -1.26 -2.90 135.00 141.06 2kmc s PRO 92 Ca -0.15 1.72 0.10 0.00 0.04 0.00 0.00 61.00 62.71 2kmc s PRO 92 Cb -0.08 -3.31 0.32 0.00 0.04 0.00 0.00 34.50 31.47 2kmc s PRO 92 CO 0.01 -0.03 1.23 0.00 0.04 0.00 0.00 177.00 178.25 2kmc n GLN 93 N 2.92 1.96 0.16 4.56 10.64 -1.26 -4.09 117.38 132.27 2kmc n GLN 93 Ca 0.05 -1.29 -0.13 0.00 -1.83 0.00 0.00 57.00 53.80 2kmc n GLN 93 Cb 0.46 -1.36 -0.08 0.00 -0.86 0.00 0.00 30.24 28.41 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 2.01 -0.39 -3.02 2.61 2.76 -1.91 -3.50 115.15 113.71 2kmc h HIS 94 Ca 0.00 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.16 2kmc h HIS 94 Cb 0.57 0.13 0.00 0.00 1.55 0.00 0.00 27.41 29.66 2kmc h HIS 94 CO 0.27 -0.06 -0.64 1.63 -1.30 0.00 0.00 177.93 177.83 2kmc n LYS 95 N -5.14 -3.64 0.00 5.26 5.02 -1.26 -5.21 118.16 113.20 2kmc n LYS 95 Ca -0.10 2.69 0.00 0.00 -2.02 0.00 0.00 58.31 58.88 2kmc n LYS 95 Cb 0.26 -2.82 0.00 0.00 -0.02 0.00 0.00 35.03 32.45 2kmc n LYS 95 CO 0.00 0.00 0.00 -0.12 -0.52 0.00 0.00 177.40 176.76