#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 1.57 -4.30 -0.61 -0.00 -1.26 -4.89 119.36 109.87 2kmc n ILE -4 Ca 0.00 -0.33 -0.34 0.00 -0.00 0.00 0.00 62.75 62.08 2kmc n ILE -4 Cb 0.00 -1.84 -0.11 0.00 -0.00 0.00 0.00 39.64 37.68 2kmc n ILE -4 CO 0.00 0.00 0.00 1.51 -0.00 0.00 0.00 176.55 178.06 2kmc s ASP -3 N -7.05 5.05 -0.28 4.38 -4.77 -1.26 -5.05 116.67 107.69 2kmc s ASP -3 Ca -0.32 -0.05 -0.30 0.00 -3.30 0.00 0.00 52.55 48.58 2kmc s ASP -3 Cb 0.09 -1.79 -0.07 0.00 -1.09 0.00 0.00 42.92 40.06 2kmc s ASP -3 CO 0.59 0.19 2.23 -2.65 0.70 0.00 0.00 175.17 176.24 2kmc n PRO -2 N 3.38 1.60 -1.74 2.11 -0.02 -1.26 -4.86 135.00 134.20 2kmc n PRO -2 Ca -0.17 0.42 -0.43 0.00 -2.02 0.00 0.00 63.50 61.30 2kmc n PRO -2 Cb 0.52 -2.97 -0.03 0.00 -0.02 0.00 0.00 33.50 31.00 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 8.22 1.40 -0.42 6.00 0.08 -1.26 -2.04 117.98 129.95 2kmc s PHE -1 Ca 1.04 0.40 0.00 0.00 0.12 0.00 0.00 56.93 58.49 2kmc s PHE -1 Cb -0.51 -4.02 0.00 0.00 -0.57 0.00 0.00 43.02 37.92 2kmc s PHE -1 CO 0.39 -3.99 0.00 2.41 -0.10 0.00 0.00 175.22 173.93 2kmc n THR 0 N 7.19 0.00 -3.93 0.64 -1.04 -1.25 -4.94 114.28 110.95 2kmc n THR 0 Ca 0.26 0.00 -0.31 0.00 -2.04 0.00 0.00 64.05 61.96 2kmc n THR 0 Cb 0.45 -0.90 -0.15 0.00 -1.82 0.00 0.00 70.33 67.90 2kmc n THR 0 CO 0.00 0.00 0.00 -0.32 -0.64 0.00 0.00 175.07 174.11 2kmc s MET 1 N -1.86 1.28 -0.00 -2.82 0.00 -0.87 -4.72 119.30 110.31 2kmc s MET 1 Ca 0.00 -1.69 0.00 0.00 0.00 0.00 0.00 55.69 54.00 2kmc s MET 1 Cb 0.00 -2.85 0.00 0.00 0.00 0.00 0.00 34.83 31.98 2kmc s MET 1 CO 0.00 -0.97 0.00 1.28 0.00 0.00 0.00 175.02 175.33 2kmc n LEU 2 N 4.35 0.75 -3.61 4.11 7.99 -1.26 -4.60 117.00 124.72 2kmc n LEU 2 Ca 0.03 0.00 -0.29 0.00 -0.01 0.00 0.00 56.01 55.73 2kmc n LEU 2 Cb 0.41 -2.01 -0.14 0.00 -0.11 0.00 0.00 43.42 41.57 2kmc n LEU 2 CO 0.20 -0.76 -0.31 -0.44 -1.51 0.00 0.00 177.39 174.57 2kmc s SER 3 N -2.00 3.53 -0.13 -1.43 0.01 -1.26 -4.95 113.70 107.47 2kmc s SER 3 Ca 0.00 -1.99 0.19 0.00 1.31 0.00 0.00 55.95 55.46 2kmc s SER 3 Cb 0.00 -0.68 -0.28 0.00 0.21 0.00 0.00 66.02 65.27 2kmc s SER 3 CO 0.00 -0.35 0.24 -1.20 0.41 0.00 0.00 173.24 172.34 2kmc n SER 4 N 4.35 0.02 0.00 2.44 7.64 -1.26 -3.96 113.62 122.84 2kmc n SER 4 Ca 0.04 0.01 0.00 0.00 1.01 0.00 0.00 58.87 59.93 2kmc n SER 4 Cb 0.39 1.36 0.00 0.00 -1.01 0.00 0.00 64.21 64.94 2kmc n SER 4 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2kmc n GLY 5 N 1.56 3.08 0.03 0.23 0.00 -1.26 -5.01 105.19 103.82 2kmc n GLY 5 Ca -0.22 -0.49 0.12 0.00 0.00 0.00 0.00 46.02 45.43 2kmc n GLY 5 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 2kmc n ASP 6 N 0.00 0.62 -4.31 1.61 5.75 -1.26 -4.64 116.55 114.32 2kmc n ASP 6 Ca 0.00 -0.20 -0.46 0.00 -0.01 0.00 0.00 54.79 54.12 2kmc n ASP 6 Cb 0.00 0.46 -0.04 0.00 -1.03 0.00 0.00 41.12 40.51 2kmc n ASP 6 CO 0.00 0.00 0.00 -0.22 -0.11 0.00 0.00 177.20 176.87 2kmc s LEU 7 N -3.60 6.35 -0.30 -2.12 2.96 -1.26 -4.95 118.68 115.76 2kmc s LEU 7 Ca 0.07 -2.08 -0.10 0.00 -0.22 0.00 0.00 54.13 51.80 2kmc s LEU 7 Cb 0.15 -2.20 0.18 0.00 0.50 0.00 0.00 46.19 44.82 2kmc s LEU 7 CO 0.75 -0.76 0.97 0.28 -1.32 0.00 0.00 176.35 176.27 2kmc s THR 8 N 1.13 -0.43 -0.57 3.68 -1.32 -1.26 -5.11 115.64 111.76 2kmc s THR 8 Ca 0.08 0.00 -0.02 0.00 -1.21 0.00 0.00 61.69 60.53 2kmc s THR 8 Cb -0.24 -0.85 0.15 0.00 -1.51 0.00 0.00 72.50 70.05 2kmc s THR 8 CO -0.01 0.00 0.38 -0.44 -2.21 0.00 0.00 174.62 172.34 2kmc s SER 9 N 2.94 5.18 -0.42 8.08 0.01 -1.26 -4.80 113.70 123.43 2kmc s SER 9 Ca 0.08 -2.68 -0.20 0.00 1.31 0.00 0.00 55.95 54.45 2kmc s SER 9 Cb -0.09 -1.84 0.03 0.00 0.21 0.00 0.00 66.02 64.33 2kmc s SER 9 CO -0.15 -0.40 0.57 0.00 0.41 0.00 0.00 173.24 173.67 2kmc n ALA 10 N 3.70 -2.86 -2.68 1.44 0.00 -1.26 -3.93 120.51 114.93 2kmc n ALA 10 Ca 0.05 0.93 -0.32 0.00 0.00 0.00 0.00 53.44 54.11 2kmc n ALA 10 Cb 0.38 -3.23 -0.16 0.00 0.00 0.00 0.00 19.45 16.44 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 -2.26 3.33 0.05 0.00 0.15 -1.26 -1.68 113.70 112.03 2kmc s SER 11 Ca 0.26 -0.43 -0.06 0.00 0.70 0.00 0.00 55.95 56.42 2kmc s SER 11 Cb -0.06 -0.87 -0.01 0.00 -1.71 0.00 0.00 66.02 63.37 2kmc s SER 11 CO 0.78 0.26 0.11 -1.66 1.20 0.00 0.00 173.24 173.94 2kmc s TRP 12 N -0.26 0.20 -0.48 3.44 1.48 0.76 -4.96 118.94 119.13 2kmc s TRP 12 Ca -0.00 -0.54 -0.24 0.00 -1.06 0.00 0.00 56.10 54.26 2kmc s TRP 12 Cb -0.13 -0.14 0.03 0.00 -1.16 0.00 0.00 33.47 32.08 2kmc s TRP 12 CO 0.03 -0.40 0.84 -1.83 -4.06 0.00 0.00 176.95 171.53 2kmc s GLU 13 N -2.93 3.39 -0.18 3.25 -1.05 -1.26 -1.22 118.70 118.70 2kmc s GLU 13 Ca -0.02 -0.15 -0.18 0.00 -0.15 0.00 0.00 54.97 54.47 2kmc s GLU 13 Cb 0.01 -3.98 -0.03 0.00 -0.44 0.00 0.00 34.13 29.68 2kmc s GLU 13 CO -0.06 -1.25 0.50 -1.17 0.95 0.00 0.00 175.26 174.24 2kmc s LEU 14 N 3.52 4.18 -0.27 1.83 2.96 0.55 -4.75 118.68 126.70 2kmc s LEU 14 Ca 0.30 0.70 -0.15 0.00 -0.22 0.00 0.00 54.13 54.77 2kmc s LEU 14 Cb -0.12 -2.70 -0.04 0.00 0.50 0.00 0.00 46.19 43.83 2kmc s LEU 14 CO 0.22 -0.13 0.38 0.54 -1.32 0.00 0.00 176.35 176.04 2kmc s VAL 15 N 1.37 5.17 -0.13 1.68 0.11 -1.26 -1.06 120.40 126.30 2kmc s VAL 15 Ca 0.24 0.59 0.02 0.00 -2.93 0.00 0.00 61.98 59.90 2kmc s VAL 15 Cb -0.15 -3.70 -0.00 0.00 -1.53 0.00 0.00 36.38 30.99 2kmc s VAL 15 CO 0.10 0.16 -0.19 -0.69 -3.33 0.00 0.00 175.10 171.14 2kmc s VAL 16 N 2.07 2.46 -0.25 2.04 1.01 0.14 -4.27 120.40 123.59 2kmc s VAL 16 Ca 0.15 -0.86 -0.19 0.00 0.00 0.00 0.00 61.98 61.08 2kmc s VAL 16 Cb -0.16 -2.00 -0.02 0.00 0.00 0.00 0.00 36.38 34.20 2kmc s VAL 16 CO 0.10 0.54 0.57 -0.13 0.00 0.00 0.00 175.10 176.18 2kmc s ARG 17 N 0.51 4.11 -0.22 2.72 0.52 0.62 -0.41 118.95 126.80 2kmc s ARG 17 Ca -0.12 0.44 -0.22 0.00 -0.52 0.00 0.00 55.73 55.31 2kmc s ARG 17 Cb -0.17 -3.64 -0.02 0.00 0.52 0.00 0.00 34.95 31.65 2kmc s ARG 17 CO 0.05 -0.35 0.70 0.08 0.02 0.00 0.00 175.30 175.80 2kmc s VAL 18 N 2.29 4.95 -0.48 3.52 1.01 0.29 0.83 120.40 132.81 2kmc s VAL 18 Ca 0.24 1.31 -0.17 0.00 0.00 0.00 0.00 61.98 63.36 2kmc s VAL 18 Cb -0.16 -4.00 0.06 0.00 0.00 0.00 0.00 36.38 32.28 2kmc s VAL 18 CO 0.09 0.04 0.49 -0.62 0.00 0.00 0.00 175.10 175.10 2kmc s ASP 19 N 1.29 6.18 -0.41 3.32 2.15 0.12 -2.27 116.67 127.05 2kmc s ASP 19 Ca 0.31 -1.05 -0.29 0.00 0.43 0.00 0.00 52.55 51.95 2kmc s ASP 19 Cb -0.16 -2.23 0.02 0.00 -0.30 0.00 0.00 42.92 40.25 2kmc s ASP 19 CO 0.10 -0.72 1.21 -1.00 -0.17 0.00 0.00 175.17 174.58 2kmc s HIS 20 N 2.10 2.76 -0.28 -5.34 3.76 -1.26 -4.40 115.29 112.63 2kmc s HIS 20 Ca 0.10 0.81 -0.28 0.00 -0.15 0.00 0.00 55.06 55.54 2kmc s HIS 20 Cb -0.21 -4.22 -0.05 0.00 1.11 0.00 0.00 32.58 29.21 2kmc s HIS 20 CO 0.10 -1.40 2.27 0.00 -0.85 0.00 0.00 174.74 174.86 2kmc n ALA 21 N 7.87 1.57 -2.46 -1.40 0.00 -1.26 -3.13 120.51 121.69 2kmc n ALA 21 Ca 0.13 -0.41 -0.03 0.00 0.00 0.00 0.00 53.44 53.13 2kmc n ALA 21 Cb 0.48 -2.99 0.00 0.00 0.00 0.00 0.00 19.45 16.94 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 12.71 -6.48 0.00 0.00 2.85 -1.26 -5.08 115.26 118.01 2kmc n ASN 22 Ca 0.32 0.70 0.00 0.00 -0.11 0.00 0.00 54.58 55.49 2kmc n ASN 22 Cb 0.47 -4.27 0.00 0.00 1.24 0.00 0.00 39.78 37.22 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 0.04 2.01 3.99 8.20 0.00 -1.18 -5.17 105.19 113.07 2kmc n GLY 23 Ca 0.05 -0.75 -0.19 0.00 0.00 0.00 0.00 46.02 45.13 2kmc n GLY 23 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kmc s GLU 24 N -2.00 2.97 -0.14 1.61 0.41 -1.26 -4.79 118.70 115.50 2kmc s GLU 24 Ca 0.00 -0.94 -0.10 0.00 -0.41 0.00 0.00 54.97 53.52 2kmc s GLU 24 Cb 0.00 -2.72 0.04 0.00 -1.78 0.00 0.00 34.13 29.67 2kmc s GLU 24 CO 0.00 -0.17 0.20 0.94 -0.49 0.00 0.00 175.26 175.74 2kmc n GLN 25 N -1.85 -3.68 -2.21 1.61 -0.06 -1.26 -4.96 117.38 104.96 2kmc n GLN 25 Ca 0.03 2.87 -0.32 0.00 -2.00 0.00 0.00 57.00 57.58 2kmc n GLN 25 Cb 0.58 -4.22 -0.01 0.00 -4.06 0.00 0.00 30.24 22.53 2kmc n GLN 25 CO 0.00 0.00 0.00 -0.65 -0.20 0.00 0.00 177.06 176.21 2kmc s GLN 26 N -0.75 3.65 -0.16 3.69 -1.52 -1.26 -4.82 119.66 118.49 2kmc s GLN 26 Ca -0.23 1.06 0.01 0.00 -1.95 0.00 0.00 55.36 54.24 2kmc s GLN 26 Cb 0.02 -2.09 0.00 0.00 -0.22 0.00 0.00 33.01 30.72 2kmc s GLN 26 CO 0.61 -0.53 -0.16 0.99 -0.25 0.00 0.00 175.29 175.95 2kmc s THR 27 N -2.58 2.53 -0.45 -0.19 2.01 -0.96 -4.93 115.64 111.07 2kmc s THR 27 Ca 0.61 -0.81 -0.16 0.00 0.31 0.00 0.00 61.69 61.63 2kmc s THR 27 Cb -0.13 -2.06 0.04 0.00 0.01 0.00 0.00 72.50 70.36 2kmc s THR 27 CO 0.35 0.52 0.41 -1.61 -0.69 0.00 0.00 174.62 173.60 2kmc s GLU 28 N 0.89 3.02 -0.15 4.92 8.01 -1.26 0.10 118.70 134.24 2kmc s GLU 28 Ca -0.04 -1.05 -0.05 0.00 0.01 0.00 0.00 54.97 53.84 2kmc s GLU 28 Cb -0.15 -4.05 -0.04 0.00 -4.31 0.00 0.00 34.13 25.59 2kmc s GLU 28 CO -0.02 -0.93 0.02 0.42 0.01 0.00 0.00 175.26 174.76 2kmc s ILE 29 N 1.91 4.44 -0.34 -1.63 -1.09 0.45 -4.92 121.20 120.02 2kmc s ILE 29 Ca 0.08 -0.17 -0.08 0.00 -2.23 0.00 0.00 60.65 58.25 2kmc s ILE 29 Cb -0.20 -2.96 0.03 0.00 -1.58 0.00 0.00 42.46 37.75 2kmc s ILE 29 CO 0.10 0.50 0.12 -0.89 -1.23 0.00 0.00 174.94 173.55 2kmc s THR 30 N 0.08 4.03 0.04 2.92 2.01 -1.26 0.24 115.64 123.70 2kmc s THR 30 Ca 0.03 -0.96 0.07 0.00 0.31 0.00 0.00 61.69 61.14 2kmc s THR 30 Cb -0.13 -3.23 -0.03 0.00 0.01 0.00 0.00 72.50 69.13 2kmc s THR 30 CO 0.02 -0.13 -0.18 -0.76 -0.69 0.00 0.00 174.62 172.87 2kmc s LEU 31 N 1.46 2.62 -0.44 4.42 1.43 -0.22 -4.94 118.68 123.01 2kmc s LEU 31 Ca 0.00 -0.43 -0.21 0.00 -1.03 0.00 0.00 54.13 52.46 2kmc s LEU 31 Cb -0.19 -1.52 0.03 0.00 0.03 0.00 0.00 46.19 44.53 2kmc s LEU 31 CO 0.04 0.25 0.68 -0.60 0.23 0.00 0.00 176.35 176.95 2kmc s ARG 32 N -1.46 3.30 0.31 1.70 3.52 -1.26 -0.33 118.95 124.73 2kmc s ARG 32 Ca 0.15 -0.34 0.08 0.00 -0.13 0.00 0.00 55.73 55.49 2kmc s ARG 32 Cb -0.10 -3.96 -0.06 0.00 -1.56 0.00 0.00 34.95 29.27 2kmc s ARG 32 CO 0.05 -1.05 -0.07 0.14 -0.81 0.00 0.00 175.30 173.57 2kmc s VAL 33 N 2.92 1.88 0.35 7.11 -7.23 -0.36 -4.94 120.40 120.13 2kmc s VAL 33 Ca 0.24 -2.16 0.09 0.00 -1.81 0.00 0.00 61.98 58.35 2kmc s VAL 33 Cb -0.14 -2.54 -0.06 0.00 0.56 0.00 0.00 36.38 34.20 2kmc s VAL 33 CO 0.19 -0.25 -0.04 -0.94 -0.31 0.00 0.00 175.10 173.75 2kmc s SER 34 N -3.51 3.94 0.47 4.85 1.04 -1.26 -0.17 113.70 119.06 2kmc s SER 34 Ca 0.31 -1.11 0.24 0.00 0.48 0.00 0.00 55.95 55.87 2kmc s SER 34 Cb 0.03 -0.43 1.14 0.00 0.10 0.00 0.00 66.02 66.86 2kmc s SER 34 CO 0.14 -0.23 1.94 1.23 0.98 0.00 0.00 173.24 177.29 2kmc h GLY 35 N 1.91 0.00 0.49 7.32 0.00 -1.44 -2.24 103.07 109.11 2kmc h GLY 35 Ca -0.42 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.91 2kmc h GLY 35 CO 0.69 0.00 -0.07 2.09 0.00 0.00 0.00 176.54 179.26 2kmc n ASP 36 N -3.59 0.70 -4.70 0.19 5.75 -1.26 -2.04 116.55 111.60 2kmc n ASP 36 Ca -0.01 -0.95 -0.42 0.00 -0.01 0.00 0.00 54.79 53.39 2kmc n ASP 36 Cb 0.34 -0.02 -0.03 0.00 -1.03 0.00 0.00 41.12 40.38 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 -2.24 4.32 0.42 -2.12 2.96 -0.84 -4.85 118.68 116.33 2kmc s LEU 37 Ca 0.35 1.82 -0.10 0.00 -0.22 0.00 0.00 54.13 55.98 2kmc s LEU 37 Cb 0.21 -3.57 -0.06 0.00 0.50 0.00 0.00 46.19 43.27 2kmc s LEU 37 CO 0.42 -0.48 0.78 -1.38 -1.32 0.00 0.00 176.35 174.37 2kmc s HIS 38 N 1.63 3.48 0.27 5.38 -3.43 -1.26 -0.77 115.29 120.60 2kmc s HIS 38 Ca 0.55 1.03 0.00 0.00 -0.80 0.00 0.00 55.06 55.85 2kmc s HIS 38 Cb -0.25 -2.44 0.58 0.00 -1.43 0.00 0.00 32.58 29.04 2kmc s HIS 38 CO 0.25 -0.15 1.74 0.82 -2.00 0.00 0.00 174.74 175.40 2kmc h ILE 39 N 0.96 0.64 -0.83 -5.38 1.08 -0.75 -0.73 117.51 112.51 2kmc h ILE 39 Ca -0.47 -0.18 0.10 0.00 -0.39 0.00 0.00 64.86 63.91 2kmc h ILE 39 Cb 1.19 0.06 -0.06 0.00 -3.07 0.00 0.00 36.82 34.94 2kmc h ILE 39 CO 0.63 0.10 0.54 1.23 -0.69 0.00 0.00 178.15 179.96 2kmc h GLY 40 N 0.54 1.12 1.52 5.37 0.00 -1.23 -1.45 103.07 108.94 2kmc h GLY 40 Ca 0.49 -0.32 -0.15 0.00 0.00 0.00 0.00 47.33 47.35 2kmc h GLY 40 CO -0.42 0.18 -0.50 -1.33 0.00 0.00 0.00 176.54 174.48 2kmc h GLY 41 N 0.78 0.56 0.86 4.60 0.00 -1.38 -2.55 103.07 105.94 2kmc h GLY 41 Ca 0.38 -0.62 -0.02 0.00 0.00 0.00 0.00 47.33 47.07 2kmc h GLY 41 CO -0.15 0.56 0.05 -2.08 0.00 0.00 0.00 176.54 174.92 2kmc h VAL 42 N 0.41 1.20 -0.78 4.60 2.07 -1.18 -2.01 116.25 120.55 2kmc h VAL 42 Ca 0.02 -0.64 0.01 0.00 0.82 0.00 0.00 66.70 66.91 2kmc h VAL 42 Cb 1.02 1.25 -0.04 0.00 -1.52 0.00 0.00 31.29 32.00 2kmc h VAL 42 CO 0.09 0.20 0.52 0.24 0.02 0.00 0.00 177.57 178.64 2kmc h MET 43 N 0.14 1.02 -0.35 1.57 2.86 -1.28 -0.75 114.93 118.13 2kmc h MET 43 Ca 0.06 -0.06 -0.03 0.00 -2.06 0.00 0.00 59.70 57.61 2kmc h MET 43 Cb 0.26 -0.23 -0.01 0.00 0.06 0.00 0.00 31.60 31.67 2kmc h MET 43 CO -0.00 0.67 0.10 1.25 1.06 0.00 0.00 176.91 180.00 2kmc h LEU 44 N 1.05 0.51 -1.41 1.22 5.85 -1.29 -2.84 115.31 118.41 2kmc h LEU 44 Ca 0.29 -0.21 -0.05 0.00 0.84 0.00 0.00 57.88 58.75 2kmc h LEU 44 Cb -0.10 -0.14 -0.01 0.00 0.37 0.00 0.00 40.66 40.79 2kmc h LEU 44 CO -0.07 0.59 -0.12 0.11 -0.34 0.00 0.00 178.44 178.61 2kmc h LYS 45 N 0.41 0.24 -0.54 1.25 1.57 -0.55 -0.72 116.57 118.23 2kmc h LYS 45 Ca 0.11 -0.05 0.03 0.00 -1.87 0.00 0.00 60.65 58.87 2kmc h LYS 45 Cb 0.26 -0.03 -0.04 0.00 0.08 0.00 0.00 32.23 32.50 2kmc h LYS 45 CO -0.00 0.37 0.32 -0.07 -0.57 0.00 0.00 179.45 179.49 2kmc h LEU 46 N 0.23 0.50 -0.30 2.94 -0.00 -0.94 0.96 115.31 118.69 2kmc h LEU 46 Ca 0.05 0.01 -0.09 0.00 -0.00 0.00 0.00 57.88 57.85 2kmc h LEU 46 Cb 0.36 -0.09 -0.01 0.00 -0.00 0.00 0.00 40.66 40.92 2kmc h LEU 46 CO 0.02 0.35 -0.15 0.58 -0.00 0.00 0.00 178.44 179.24 2kmc h VAL 47 N 0.62 1.29 -0.53 1.22 2.07 -1.15 -3.05 116.25 116.73 2kmc h VAL 47 Ca 0.22 -1.25 -0.02 0.00 0.82 0.00 0.00 66.70 66.48 2kmc h VAL 47 Cb 0.05 1.46 -0.03 0.00 -1.52 0.00 0.00 31.29 31.26 2kmc h VAL 47 CO -0.11 0.40 0.25 -0.33 0.02 0.00 0.00 177.57 177.80 2kmc h GLU 48 N 0.39 0.75 -0.45 1.57 5.08 -0.89 0.25 114.58 121.27 2kmc h GLU 48 Ca 0.07 -0.09 -0.01 0.00 -1.00 0.00 0.00 59.36 58.33 2kmc h GLU 48 Cb 0.67 -0.14 -0.02 0.00 0.50 0.00 0.00 28.75 29.76 2kmc h GLU 48 CO 0.04 0.58 0.25 0.37 -1.00 0.00 0.00 179.01 179.26 2kmc h GLN 49 N 0.75 0.62 0.06 2.33 5.75 -0.71 -3.29 115.11 120.61 2kmc h GLN 49 Ca 0.19 -0.07 -0.21 0.00 -0.15 0.00 0.00 58.65 58.41 2kmc h GLN 49 Cb 0.08 -0.12 -0.01 0.00 1.07 0.00 0.00 27.48 28.50 2kmc h GLN 49 CO -0.02 0.48 -1.09 0.52 -2.65 0.00 0.00 178.83 176.07 2kmc h MET 50 N 0.59 0.12 -6.03 1.69 2.86 -1.40 -3.48 114.93 109.27 2kmc h MET 50 Ca 0.16 -0.20 -0.43 0.00 -2.06 0.00 0.00 59.70 57.17 2kmc h MET 50 Cb 0.03 0.07 0.06 0.00 0.06 0.00 0.00 31.60 31.83 2kmc h MET 50 CO -0.03 1.10 -0.73 -1.71 1.06 0.00 0.00 176.91 176.60 2kmc n ASN 51 N -4.22 -4.88 -4.82 1.22 2.85 0.84 -4.97 115.26 101.29 2kmc n ASN 51 Ca -0.24 -0.67 -0.37 0.00 -0.11 0.00 0.00 54.58 53.19 2kmc n ASN 51 Cb 0.75 -4.50 -0.06 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 -3.35 4.68 -1.41 -1.44 1.01 -1.26 -4.98 121.20 114.45 2kmc s ILE 52 Ca 0.51 1.19 -0.14 0.00 0.00 0.00 0.00 60.65 62.21 2kmc s ILE 52 Cb -0.24 -3.87 0.06 0.00 0.01 0.00 0.00 42.46 38.42 2kmc s ILE 52 CO 0.78 0.38 2.10 0.00 0.00 0.00 0.00 174.94 178.20 2kmc n ALA 53 N 1.21 5.17 -2.98 9.38 0.00 -1.26 -4.86 120.51 127.17 2kmc n ALA 53 Ca -0.06 -3.93 -0.11 0.00 0.00 0.00 0.00 53.44 49.34 2kmc n ALA 53 Cb 0.51 -3.49 -0.12 0.00 0.00 0.00 0.00 19.45 16.35 2kmc n ALA 53 CO 0.00 0.00 0.00 1.14 0.00 0.00 0.00 177.50 178.64 2kmc s GLN 54 N 3.06 0.21 -0.20 0.00 -2.07 -1.26 -5.13 119.66 114.27 2kmc s GLN 54 Ca 0.47 -0.19 -0.27 0.00 -1.82 0.00 0.00 55.36 53.56 2kmc s GLN 54 Cb 0.12 0.08 -0.00 0.00 -1.09 0.00 0.00 33.01 32.12 2kmc s GLN 54 CO -0.05 -0.04 0.93 -0.51 -1.32 0.00 0.00 175.29 174.30 2kmc s ASP 55 N -0.62 7.02 -0.14 12.60 1.01 -1.26 -4.89 116.67 130.39 2kmc s ASP 55 Ca -0.07 1.26 0.02 0.00 0.71 0.00 0.00 52.55 54.48 2kmc s ASP 55 Cb -0.04 -2.49 -0.24 0.00 1.01 0.00 0.00 42.92 41.16 2kmc s ASP 55 CO 0.00 -0.53 0.29 0.79 0.21 0.00 0.00 175.17 175.93 2kmc n TRP 56 N 5.78 0.82 0.00 4.23 7.02 -1.26 -4.98 117.44 129.05 2kmc n TRP 56 Ca 0.08 0.21 0.00 0.00 -1.02 0.00 0.00 57.50 56.77 2kmc n TRP 56 Cb 0.47 -1.12 0.00 0.00 -2.42 0.00 0.00 31.31 28.24 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 -3.26 0.00 -4.09 -0.99 2.88 -1.26 -4.04 113.62 102.86 2kmc n SER 57 Ca -0.31 0.00 -0.37 0.00 -1.33 0.00 0.00 58.87 56.86 2kmc n SER 57 Cb 1.05 0.00 -0.06 0.00 -0.75 0.00 0.00 64.21 64.45 2kmc n SER 57 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 2kmc n ASP 58 N 1.82 4.42 -4.72 -3.46 9.92 -1.26 -5.04 116.55 118.23 2kmc n ASP 58 Ca 0.00 -3.16 -0.42 0.00 -0.53 0.00 0.00 54.79 50.69 2kmc n ASP 58 Cb 0.00 -1.07 -0.03 0.00 -0.64 0.00 0.00 41.12 39.37 2kmc n ASP 58 CO 0.00 0.00 0.00 -0.72 0.13 0.00 0.00 177.20 176.61 2kmc s TYR 59 N -1.51 3.58 0.06 1.24 1.13 -1.26 0.15 117.35 120.74 2kmc s TYR 59 Ca 0.29 1.54 -0.07 0.00 -1.41 0.00 0.00 57.07 57.42 2kmc s TYR 59 Cb -0.06 -3.26 -0.01 0.00 -1.10 0.00 0.00 41.96 37.53 2kmc s TYR 59 CO -0.11 -0.60 0.14 0.00 -2.51 0.00 0.00 175.55 172.47 2kmc s ALA 60 N 0.55 -0.11 -0.05 9.51 0.00 -1.13 -4.83 121.76 125.69 2kmc s ALA 60 Ca 0.53 -0.62 -0.12 0.00 0.00 0.00 0.00 51.96 51.74 2kmc s ALA 60 Cb -0.27 0.36 -0.05 0.00 0.00 0.00 0.00 23.12 23.16 2kmc s ALA 60 CO 0.31 -0.42 0.32 -1.17 0.00 0.00 0.00 175.76 174.80 2kmc s LEU 61 N -2.55 4.43 -0.17 0.00 2.96 -1.26 -1.89 118.68 120.19 2kmc s LEU 61 Ca 0.01 0.77 0.01 0.00 -0.22 0.00 0.00 54.13 54.70 2kmc s LEU 61 Cb 0.03 -2.41 0.02 0.00 0.50 0.00 0.00 46.19 44.33 2kmc s LEU 61 CO -0.08 0.33 -0.17 0.86 -1.32 0.00 0.00 176.35 175.97 2kmc s TRP 62 N -0.89 2.49 -0.44 5.38 -0.11 0.18 0.12 118.94 125.67 2kmc s TRP 62 Ca 0.20 -1.46 -0.26 0.00 1.22 0.00 0.00 56.10 55.80 2kmc s TRP 62 Cb -0.15 -1.76 0.02 0.00 -1.50 0.00 0.00 33.47 30.09 2kmc s TRP 62 CO 0.10 -0.74 0.96 -0.46 -4.62 0.00 0.00 176.95 172.19 2kmc s TRP 63 N 1.38 2.94 0.13 5.86 -0.11 -0.40 0.50 118.94 129.25 2kmc s TRP 63 Ca 0.04 0.53 -0.14 0.00 1.22 0.00 0.00 56.10 57.76 2kmc s TRP 63 Cb -0.13 -3.98 -0.01 0.00 -1.50 0.00 0.00 33.47 27.85 2kmc s TRP 63 CO -0.12 -1.07 1.57 0.93 -4.62 0.00 0.00 176.95 173.65 2kmc h GLU 64 N 8.97 0.77 0.00 5.86 4.39 -1.75 0.38 114.58 133.21 2kmc h GLU 64 Ca -0.24 -0.26 -0.02 0.00 0.34 0.00 0.00 59.36 59.18 2kmc h GLU 64 Cb 1.07 -0.06 -0.00 0.00 -0.10 0.00 0.00 28.75 29.65 2kmc h GLU 64 CO 1.03 0.85 -0.12 1.96 -1.16 0.00 0.00 179.01 181.58 2kmc h GLN 65 N 0.61 0.00 -0.00 2.33 4.20 -1.91 -2.56 115.11 117.78 2kmc h GLN 65 Ca 0.12 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.83 2kmc h GLN 65 Cb 0.52 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.30 2kmc h GLN 65 CO 0.03 0.12 -0.62 1.63 -0.67 0.00 0.00 178.83 179.31 2kmc n LYS 66 N -4.03 2.20 -3.59 1.46 4.76 -1.05 -5.02 118.16 112.90 2kmc n LYS 66 Ca -0.02 -0.11 -0.27 0.00 -2.87 0.00 0.00 58.31 55.04 2kmc n LYS 66 Cb 0.20 -1.18 0.01 0.00 -1.84 0.00 0.00 35.03 32.22 2kmc n LYS 66 CO 0.00 0.00 0.00 2.89 -1.37 0.00 0.00 177.40 178.92 2kmc n ARG 67 N -1.17 -1.52 -3.74 1.97 1.85 0.13 -4.99 116.66 109.20 2kmc n ARG 67 Ca 0.03 0.85 -0.14 0.00 -1.00 0.00 0.00 57.85 57.59 2kmc n ARG 67 Cb 0.24 -1.97 -0.08 0.00 -1.05 0.00 0.00 32.46 29.59 2kmc n ARG 67 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 2kmc s TRP 69 N -1.25 3.39 -0.63 0.00 0.52 -1.26 -1.27 118.94 118.44 2kmc s TRP 69 Ca -0.13 0.58 -0.28 0.00 0.02 0.00 0.00 56.10 56.30 2kmc s TRP 69 Cb -0.05 -2.47 0.02 0.00 -1.15 0.00 0.00 33.47 29.82 2kmc s TRP 69 CO 0.05 0.04 1.36 -0.51 0.02 0.00 0.00 176.95 177.91 2kmc s LEU 70 N 1.12 3.32 0.00 2.99 2.01 0.12 -4.73 118.68 123.51 2kmc s LEU 70 Ca 0.18 0.01 0.16 0.00 0.01 0.00 0.00 54.13 54.49 2kmc s LEU 70 Cb -0.14 -2.88 -0.13 0.00 0.01 0.00 0.00 46.19 43.05 2kmc s LEU 70 CO 0.07 -1.76 0.72 0.18 1.01 0.00 0.00 176.35 176.58 2kmc n LEU 71 N 9.52 0.97 -2.35 1.79 4.77 -1.26 -4.24 117.00 126.21 2kmc n LEU 71 Ca 0.09 -0.56 -0.18 0.00 -0.03 0.00 0.00 56.01 55.33 2kmc n LEU 71 Cb 0.49 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.45 2kmc n LEU 71 CO 0.71 0.22 2.02 0.29 -1.33 0.00 0.00 177.39 179.30 2kmc n LYS 72 N -1.07 2.34 0.28 3.23 5.02 -1.26 -4.57 118.16 122.13 2kmc n LYS 72 Ca 0.04 -1.26 0.16 0.00 -2.02 0.00 0.00 58.31 55.23 2kmc n LYS 72 Cb 0.27 -2.18 0.80 0.00 -0.02 0.00 0.00 35.03 33.90 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 2.29 0.27 0.00 -0.18 1.35 -1.95 -0.09 112.91 114.61 2kmc h THR 73 Ca 0.35 -0.47 0.00 0.00 -0.55 0.00 0.00 66.41 65.75 2kmc h THR 73 Cb 1.16 1.36 0.00 0.00 -1.73 0.00 0.00 68.15 68.94 2kmc h THR 73 CO 0.63 0.07 -0.34 1.41 -0.25 0.00 0.00 175.52 177.03 2kmc n HIS 74 N -3.33 0.08 -3.19 4.73 8.25 -1.26 -0.79 115.22 119.70 2kmc n HIS 74 Ca -0.01 0.02 -0.33 0.00 -0.26 0.00 0.00 57.72 57.14 2kmc n HIS 74 Cb 0.24 -0.38 -0.06 0.00 1.12 0.00 0.00 29.99 30.91 2kmc n HIS 74 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 2kmc s TRP 75 N -3.02 3.42 0.64 4.41 0.52 -0.05 -4.84 118.94 120.03 2kmc s TRP 75 Ca 0.11 1.17 -0.07 0.00 0.02 0.00 0.00 56.10 57.34 2kmc s TRP 75 Cb 0.17 -2.49 0.03 0.00 -1.15 0.00 0.00 33.47 30.04 2kmc s TRP 75 CO 0.65 0.17 0.96 0.95 0.02 0.00 0.00 176.95 179.69 2kmc s THR 76 N -1.88 3.13 0.20 2.01 -4.23 -1.26 -0.76 115.64 112.86 2kmc s THR 76 Ca 0.51 -0.06 -0.10 0.00 -1.18 0.00 0.00 61.69 60.85 2kmc s THR 76 Cb -0.11 -3.29 0.13 0.00 1.34 0.00 0.00 72.50 70.57 2kmc s THR 76 CO 0.19 -0.31 1.82 -0.07 -0.54 0.00 0.00 174.62 175.71 2kmc h LEU 77 N -0.37 0.57 -0.65 4.79 4.07 -0.86 0.15 115.31 123.01 2kmc h LEU 77 Ca -0.45 0.02 -0.14 0.00 0.08 0.00 0.00 57.88 57.39 2kmc h LEU 77 Cb 1.28 -0.10 -0.01 0.00 1.08 0.00 0.00 40.66 42.91 2kmc h LEU 77 CO 0.61 0.38 -0.53 -0.78 -1.08 0.00 0.00 178.44 177.03 2kmc h ASP 78 N 0.70 0.42 0.28 -0.43 3.58 -1.65 0.12 116.42 119.44 2kmc h ASP 78 Ca 0.28 -0.22 -0.13 0.00 0.42 0.00 0.00 57.03 57.37 2kmc h ASP 78 Cb 0.12 -0.12 -0.01 0.00 1.72 0.00 0.00 39.33 41.04 2kmc h ASP 78 CO -0.15 0.88 -0.53 0.50 -2.88 0.00 0.00 179.24 177.06 2kmc h LYS 79 N 0.30 0.27 0.08 0.28 1.63 -1.66 -2.97 116.57 114.49 2kmc h LYS 79 Ca 0.01 -0.16 -0.28 0.00 -0.85 0.00 0.00 60.65 59.36 2kmc h LYS 79 Cb 1.03 0.02 0.02 0.00 -0.60 0.00 0.00 32.23 32.70 2kmc h LYS 79 CO 0.09 0.73 -1.16 0.00 -3.45 0.00 0.00 179.45 175.66 2kmc n GLY 81 N 1.26 1.11 3.71 0.00 0.00 0.36 -5.09 105.19 106.55 2kmc n GLY 81 Ca -0.12 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.54 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 5.32 0.00 1.61 0.11 -0.87 -5.01 120.40 119.55 2kmc s VAL 82 Ca 0.00 0.47 0.00 0.00 -2.93 0.00 0.00 61.98 59.52 2kmc s VAL 82 Cb 0.00 -3.60 0.00 0.00 -1.53 0.00 0.00 36.38 31.25 2kmc s VAL 82 CO 0.00 0.37 0.00 0.00 -3.33 0.00 0.00 175.10 172.14 2kmc n GLN 83 N 3.78 2.01 0.22 1.54 6.02 -1.26 -4.54 117.38 125.14 2kmc n GLN 83 Ca -0.12 0.00 0.15 0.00 -0.01 0.00 0.00 57.00 57.01 2kmc n GLN 83 Cb 0.52 0.00 0.55 0.00 1.02 0.00 0.00 30.24 32.33 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 1.00 1.00 -0.00 -1.58 0.00 -1.96 -2.29 119.26 115.43 2kmc h ALA 84 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 2kmc h ALA 84 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 2kmc h ALA 84 CO 0.00 0.00 -0.26 -0.40 0.00 0.00 0.00 179.25 178.59 2kmc n ASP 85 N -2.78 0.43 -4.69 0.00 5.75 -1.26 -4.55 116.55 109.45 2kmc n ASP 85 Ca 0.02 -0.22 -0.41 0.00 -0.01 0.00 0.00 54.79 54.17 2kmc n ASP 85 Cb 0.32 -0.02 -0.04 0.00 -1.03 0.00 0.00 41.12 40.35 2kmc n ASP 85 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 2kmc s ALA 86 N -2.82 3.43 -0.34 2.12 0.00 -0.86 -4.99 121.76 118.29 2kmc s ALA 86 Ca 0.17 0.18 -0.28 0.00 0.00 0.00 0.00 51.96 52.03 2kmc s ALA 86 Cb 0.19 -3.25 -0.01 0.00 0.00 0.00 0.00 23.12 20.04 2kmc s ALA 86 CO 0.59 -0.52 1.75 1.21 0.00 0.00 0.00 175.76 178.79 2kmc s ASN 87 N 1.07 5.94 -0.04 0.00 2.47 -1.26 -4.89 114.94 118.22 2kmc s ASN 87 Ca 0.42 1.23 0.06 0.00 0.42 0.00 0.00 52.86 54.99 2kmc s ASN 87 Cb -0.18 -2.53 -0.02 0.00 -1.45 0.00 0.00 41.25 37.08 2kmc s ASN 87 CO 0.16 -1.69 -0.24 -0.22 -3.72 0.00 0.00 177.10 171.40 2kmc s LEU 88 N 6.74 2.17 0.15 3.21 2.96 -1.26 -2.15 118.68 130.49 2kmc s LEU 88 Ca 0.77 -0.45 0.10 0.00 -0.22 0.00 0.00 54.13 54.33 2kmc s LEU 88 Cb -0.21 -1.39 -0.04 0.00 0.50 0.00 0.00 46.19 45.05 2kmc s LEU 88 CO 0.33 0.28 -0.20 -0.22 -1.32 0.00 0.00 176.35 175.23 2kmc s LEU 89 N -0.39 2.61 -0.22 -0.68 2.96 0.18 -0.28 118.68 122.85 2kmc s LEU 89 Ca 0.03 -0.68 0.01 0.00 -0.22 0.00 0.00 54.13 53.27 2kmc s LEU 89 Cb -0.12 -1.40 0.05 0.00 0.50 0.00 0.00 46.19 45.22 2kmc s LEU 89 CO 0.01 0.15 -0.07 0.12 -1.32 0.00 0.00 176.35 175.24 2kmc s PHE 90 N -1.37 2.45 -0.02 5.38 5.36 0.24 0.51 117.98 130.54 2kmc s PHE 90 Ca 0.19 -1.73 -0.01 0.00 -0.96 0.00 0.00 56.93 54.41 2kmc s PHE 90 Cb -0.09 -1.62 0.00 0.00 -0.34 0.00 0.00 43.02 40.97 2kmc s PHE 90 CO 0.10 -0.77 0.04 -0.08 -1.46 0.00 0.00 175.22 173.05 2kmc s THR 91 N 1.38 0.00 0.10 0.12 -1.32 -0.79 0.13 115.64 115.26 2kmc s THR 91 Ca -0.05 -0.01 -0.31 0.00 -1.21 0.00 0.00 61.69 60.11 2kmc s THR 91 Cb -0.18 -0.07 -0.09 0.00 -1.51 0.00 0.00 72.50 70.65 2kmc s THR 91 CO -0.07 -0.01 1.66 -2.84 -2.21 0.00 0.00 174.62 171.16 2kmc s PRO 92 N 0.00 4.19 0.00 7.08 0.02 -1.26 -2.83 135.00 142.20 2kmc s PRO 92 Ca -0.00 2.38 0.31 0.00 0.02 0.00 0.00 61.00 63.71 2kmc s PRO 92 Cb -0.00 -3.50 1.70 0.00 0.02 0.00 0.00 34.50 32.71 2kmc s PRO 92 CO 0.00 -0.73 2.13 0.00 -0.33 0.00 0.00 177.00 178.07 2kmc n GLN 93 N 5.25 0.70 -1.14 5.54 10.64 0.12 -4.04 117.38 134.45 2kmc n GLN 93 Ca 0.16 0.00 -0.18 0.00 -1.83 0.00 0.00 57.00 55.15 2kmc n GLN 93 Cb 0.40 -1.50 -0.13 0.00 -0.86 0.00 0.00 30.24 28.15 2kmc n GLN 93 CO 0.00 0.00 0.00 1.58 -1.83 0.00 0.00 177.06 176.81 2kmc n HIS 94 N -1.15 0.61 -0.93 2.61 -0.00 -1.21 -4.30 115.22 110.85 2kmc n HIS 94 Ca 0.19 -1.79 -0.19 0.00 0.46 0.00 0.00 57.72 56.39 2kmc n HIS 94 Cb 0.18 -1.67 0.17 0.00 -0.12 0.00 0.00 29.99 28.54 2kmc n HIS 94 CO 0.00 0.00 0.00 1.63 0.46 0.00 0.00 176.34 178.43 2kmc n LYS 95 N 2.34 2.26 0.00 1.57 5.02 -1.26 -4.95 118.16 123.14 2kmc n LYS 95 Ca 0.49 -2.64 0.00 0.00 -2.02 0.00 0.00 58.31 54.14 2kmc n LYS 95 Cb 0.76 -2.04 0.00 0.00 -0.02 0.00 0.00 35.03 33.73 2kmc n LYS 95 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88