#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 -2.86 -0.61 -5.35 -1.26 -4.86 119.36 105.99 2kmc n ILE -4 Ca 0.00 -0.79 -0.42 0.00 -0.27 0.00 0.00 62.75 61.27 2kmc n ILE -4 Cb 0.00 -0.98 -0.04 0.00 -1.74 0.00 0.00 39.64 36.88 2kmc n ILE -4 CO 0.00 0.00 0.00 1.51 -1.76 0.00 0.00 176.55 176.30 2kmc s ASP -3 N -6.03 6.88 0.00 7.28 -4.77 -1.26 -4.97 116.67 113.80 2kmc s ASP -3 Ca -0.05 1.09 0.00 0.00 -3.30 0.00 0.00 52.55 50.29 2kmc s ASP -3 Cb 0.08 -2.45 0.00 0.00 -1.09 0.00 0.00 42.92 39.46 2kmc s ASP -3 CO 0.82 -0.53 0.00 -2.65 0.70 0.00 0.00 175.17 173.51 2kmc n PRO -2 N 6.01 0.00 -3.43 2.11 -0.02 -1.26 -4.82 135.00 133.59 2kmc n PRO -2 Ca 0.06 0.47 -0.27 0.00 -2.02 0.00 0.00 63.50 61.75 2kmc n PRO -2 Cb 0.47 -0.97 -0.10 0.00 -0.02 0.00 0.00 33.50 32.88 2kmc n PRO -2 CO 0.00 0.00 0.00 1.19 1.98 0.00 0.00 175.50 178.67 2kmc n PHE -1 N -2.01 -0.27 -3.59 6.00 3.72 -1.26 -5.10 117.46 114.95 2kmc n PHE -1 Ca 0.00 -3.47 -0.04 0.00 -0.05 0.00 0.00 57.45 53.88 2kmc n PHE -1 Cb 0.00 0.08 -0.02 0.00 -0.94 0.00 0.00 39.48 38.60 2kmc n PHE -1 CO 0.00 0.00 0.00 -0.08 -0.05 0.00 0.00 176.76 176.63 2kmc s THR 0 N -0.31 0.00 0.00 4.37 -1.32 -1.26 -5.04 115.64 112.07 2kmc s THR 0 Ca 0.32 -0.05 0.00 0.00 -1.21 0.00 0.00 61.69 60.76 2kmc s THR 0 Cb 0.05 -1.15 0.00 0.00 -1.51 0.00 0.00 72.50 69.89 2kmc s THR 0 CO -0.18 0.00 0.33 0.80 -2.21 0.00 0.00 174.62 173.36 2kmc n MET 1 N -0.17 0.00 -4.25 7.08 1.56 -1.26 -4.95 117.12 115.13 2kmc n MET 1 Ca -0.02 -0.33 -0.14 0.00 -0.27 0.00 0.00 57.70 56.94 2kmc n MET 1 Cb 0.59 -0.32 -0.10 0.00 2.15 0.00 0.00 33.22 35.54 2kmc n MET 1 CO 0.00 0.00 0.00 -0.48 -0.73 0.00 0.00 175.97 174.76 2kmc s LEU 2 N 0.00 1.93 -0.19 -0.89 -0.00 -1.26 -5.14 118.68 113.13 2kmc s LEU 2 Ca 0.00 -1.23 -0.03 0.00 -0.00 0.00 0.00 54.13 52.86 2kmc s LEU 2 Cb 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 46.19 46.19 2kmc s LEU 2 CO 0.00 -0.63 -0.06 -0.44 -0.00 0.00 0.00 176.35 175.22 2kmc s SER 3 N -3.19 4.32 -1.67 1.48 0.01 -1.26 -4.60 113.70 108.79 2kmc s SER 3 Ca 0.28 -0.34 0.00 0.00 1.31 0.00 0.00 55.95 57.20 2kmc s SER 3 Cb 0.07 -1.72 0.00 0.00 0.21 0.00 0.00 66.02 64.57 2kmc s SER 3 CO 0.06 0.04 0.00 -1.20 0.41 0.00 0.00 173.24 172.55 2kmc n SER 4 N 4.38 -5.42 0.09 2.44 7.64 -1.26 -4.88 113.62 116.61 2kmc n SER 4 Ca -0.18 0.05 -0.07 0.00 1.01 0.00 0.00 58.87 59.68 2kmc n SER 4 Cb 0.51 -4.49 0.02 0.00 -1.01 0.00 0.00 64.21 59.25 2kmc n SER 4 CO 0.00 0.00 0.00 1.23 -3.01 0.00 0.00 175.04 173.26 2kmc h GLY 5 N 0.00 0.20 -2.14 0.23 0.00 -1.98 -3.44 103.07 95.93 2kmc h GLY 5 Ca -0.44 -0.33 -0.49 0.00 0.00 0.00 0.00 47.33 46.07 2kmc h GLY 5 CO 0.53 0.29 0.19 0.51 0.00 0.00 0.00 176.54 178.07 2kmc s ASP 6 N -6.91 6.46 0.00 0.19 -4.77 -1.26 -4.98 116.67 105.41 2kmc s ASP 6 Ca -0.03 1.20 0.00 0.00 -3.30 0.00 0.00 52.55 50.43 2kmc s ASP 6 Cb 0.11 -2.36 0.00 0.00 -1.09 0.00 0.00 42.92 39.58 2kmc s ASP 6 CO 0.82 -0.51 0.06 -0.11 0.70 0.00 0.00 175.17 176.12 2kmc n LEU 7 N -1.66 0.11 0.25 2.11 7.94 -1.26 -4.62 117.00 119.87 2kmc n LEU 7 Ca 0.03 -0.35 0.12 0.00 -1.11 0.00 0.00 56.01 54.70 2kmc n LEU 7 Cb 0.54 0.00 0.65 0.00 0.53 0.00 0.00 43.42 45.14 2kmc n LEU 7 CO 0.49 0.03 0.92 0.00 -1.11 0.00 0.00 177.39 177.73 2kmc h THR 8 N 0.08 0.60 0.00 1.96 1.03 -2.00 -2.50 112.91 112.08 2kmc h THR 8 Ca 0.00 -0.70 -0.31 0.00 -0.01 0.00 0.00 66.41 65.39 2kmc h THR 8 Cb 0.04 1.45 -0.05 0.00 -1.07 0.00 0.00 68.15 68.52 2kmc h THR 8 CO 0.00 0.15 -1.87 -1.20 -0.01 0.00 0.00 175.52 172.59 2kmc n SER 9 N -3.61 0.66 -3.52 0.00 7.64 -1.26 -5.00 113.62 108.54 2kmc n SER 9 Ca -0.01 0.31 -0.19 0.00 1.01 0.00 0.00 58.87 59.99 2kmc n SER 9 Cb 0.29 0.20 0.07 0.00 -1.01 0.00 0.00 64.21 63.76 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 -2.60 -1.97 -2.41 -0.43 0.00 -0.94 -3.49 120.51 108.66 2kmc n ALA 10 Ca -0.21 -0.06 -0.34 0.00 0.00 0.00 0.00 53.44 52.83 2kmc n ALA 10 Cb 1.07 -2.48 -0.06 0.00 0.00 0.00 0.00 19.45 17.99 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 -4.29 6.75 0.12 0.00 0.01 -1.26 -0.33 113.70 114.69 2kmc s SER 11 Ca 0.04 0.99 -0.12 0.00 1.31 0.00 0.00 55.95 58.17 2kmc s SER 11 Cb -0.02 -2.25 0.01 0.00 0.21 0.00 0.00 66.02 63.97 2kmc s SER 11 CO 0.75 0.07 0.30 -1.66 0.41 0.00 0.00 173.24 173.12 2kmc s TRP 12 N -1.54 0.03 -0.52 2.43 1.48 0.12 -4.93 118.94 116.01 2kmc s TRP 12 Ca 0.39 -0.40 -0.25 0.00 -1.06 0.00 0.00 56.10 54.78 2kmc s TRP 12 Cb -0.14 0.09 0.03 0.00 -1.16 0.00 0.00 33.47 32.30 2kmc s TRP 12 CO 0.19 -0.65 0.94 -1.21 -4.06 0.00 0.00 176.95 172.17 2kmc s GLU 13 N -3.85 3.42 -0.24 3.25 8.01 -1.26 -0.87 118.70 127.15 2kmc s GLU 13 Ca 0.06 -0.08 -0.09 0.00 0.01 0.00 0.00 54.97 54.87 2kmc s GLU 13 Cb 0.03 -4.00 -0.04 0.00 -4.31 0.00 0.00 34.13 25.81 2kmc s GLU 13 CO -0.10 -1.38 0.11 -1.17 0.01 0.00 0.00 175.26 172.73 2kmc s LEU 14 N 3.90 3.74 -0.27 1.80 2.96 0.16 -4.76 118.68 126.21 2kmc s LEU 14 Ca 0.33 -0.06 -0.17 0.00 -0.22 0.00 0.00 54.13 54.01 2kmc s LEU 14 Cb -0.11 -2.00 -0.03 0.00 0.50 0.00 0.00 46.19 44.55 2kmc s LEU 14 CO 0.22 0.02 0.48 0.54 -1.32 0.00 0.00 176.35 176.28 2kmc s VAL 15 N 1.34 5.09 -0.16 1.68 0.11 -1.26 -0.04 120.40 127.16 2kmc s VAL 15 Ca 0.06 0.73 -0.01 0.00 -2.93 0.00 0.00 61.98 59.83 2kmc s VAL 15 Cb -0.15 -3.81 -0.01 0.00 -1.53 0.00 0.00 36.38 30.89 2kmc s VAL 15 CO 0.05 0.07 -0.12 -0.69 -3.33 0.00 0.00 175.10 171.08 2kmc s VAL 16 N 2.25 2.93 -0.20 2.04 1.01 0.16 -4.21 120.40 124.38 2kmc s VAL 16 Ca 0.19 -0.68 -0.25 0.00 0.00 0.00 0.00 61.98 61.24 2kmc s VAL 16 Cb -0.16 -2.26 -0.01 0.00 0.00 0.00 0.00 36.38 33.95 2kmc s VAL 16 CO 0.10 0.50 0.85 -0.13 0.00 0.00 0.00 175.10 176.41 2kmc s ARG 17 N 0.84 4.26 -0.21 2.72 0.52 0.10 -0.21 118.95 126.97 2kmc s ARG 17 Ca -0.04 1.02 -0.18 0.00 -0.52 0.00 0.00 55.73 56.02 2kmc s ARG 17 Cb -0.15 -3.60 -0.03 0.00 0.52 0.00 0.00 34.95 31.68 2kmc s ARG 17 CO 0.00 -0.41 0.48 0.08 0.02 0.00 0.00 175.30 175.47 2kmc s VAL 18 N 2.46 5.13 -0.36 3.52 1.01 0.23 0.56 120.40 132.94 2kmc s VAL 18 Ca 0.38 0.87 -0.17 0.00 0.00 0.00 0.00 61.98 63.06 2kmc s VAL 18 Cb -0.16 -3.81 -0.00 0.00 0.00 0.00 0.00 36.38 32.41 2kmc s VAL 18 CO 0.10 0.19 0.43 -0.62 0.00 0.00 0.00 175.10 175.19 2kmc s ASP 19 N 1.19 6.22 0.15 3.32 2.15 0.12 -1.81 116.67 128.00 2kmc s ASP 19 Ca 0.22 -0.27 -0.20 0.00 0.43 0.00 0.00 52.55 52.72 2kmc s ASP 19 Cb -0.15 -2.23 -0.07 0.00 -0.30 0.00 0.00 42.92 40.17 2kmc s ASP 19 CO 0.09 -0.44 0.66 -1.00 -0.17 0.00 0.00 175.17 174.31 2kmc s HIS 20 N 2.17 3.77 -0.09 -5.34 3.76 -1.25 -4.42 115.29 113.88 2kmc s HIS 20 Ca 0.14 1.37 -0.30 0.00 -0.15 0.00 0.00 55.06 56.13 2kmc s HIS 20 Cb -0.16 -2.59 -0.08 0.00 1.11 0.00 0.00 32.58 30.86 2kmc s HIS 20 CO 0.13 0.48 2.08 0.00 -0.85 0.00 0.00 174.74 176.57 2kmc n ALA 21 N 1.30 1.58 -1.22 -1.40 0.00 -1.26 -0.46 120.51 119.06 2kmc n ALA 21 Ca -0.06 0.02 -0.07 0.00 0.00 0.00 0.00 53.44 53.33 2kmc n ALA 21 Cb 0.50 -2.76 -0.03 0.00 0.00 0.00 0.00 19.45 17.16 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 9.20 -4.86 -4.26 0.00 2.85 -1.26 -4.98 115.26 111.95 2kmc n ASN 22 Ca 0.25 0.19 -0.33 0.00 -0.11 0.00 0.00 54.58 54.58 2kmc n ASN 22 Cb 0.41 -3.02 -0.15 0.00 1.24 0.00 0.00 39.78 38.25 2kmc n ASN 22 CO 0.00 0.00 0.00 -0.83 -2.11 0.00 0.00 177.26 174.32 2kmc s GLY 23 N -2.45 1.45 0.16 8.20 0.00 0.40 -4.98 107.32 110.10 2kmc s GLY 23 Ca 0.00 -1.02 0.26 0.00 0.00 0.00 0.00 44.72 43.96 2kmc s GLY 23 CO 0.00 -0.04 1.80 1.18 0.00 0.00 0.00 173.10 176.04 2kmc n GLU 24 N 3.94 0.19 -2.42 2.90 1.02 -1.26 -3.95 120.64 121.06 2kmc n GLU 24 Ca -0.19 0.18 -0.41 0.00 -0.02 0.00 0.00 57.16 56.72 2kmc n GLU 24 Cb 0.52 -1.73 -0.03 0.00 -0.02 0.00 0.00 31.44 30.18 2kmc n GLU 24 CO 0.00 0.00 0.00 -1.14 1.18 0.00 0.00 177.13 177.17 2kmc s GLN 25 N -3.09 3.14 -0.38 3.49 0.74 -1.26 -4.97 119.66 117.33 2kmc s GLN 25 Ca 0.11 0.14 -0.15 0.00 0.05 0.00 0.00 55.36 55.50 2kmc s GLN 25 Cb 0.14 -4.19 0.00 0.00 1.10 0.00 0.00 33.01 30.06 2kmc s GLN 25 CO 0.55 -2.17 0.34 -0.65 -0.55 0.00 0.00 175.29 172.82 2kmc s GLN 26 N 5.86 3.26 0.17 1.67 -0.21 -1.26 -4.29 119.66 124.86 2kmc s GLN 26 Ca 0.46 -0.73 -0.30 0.00 0.02 0.00 0.00 55.36 54.82 2kmc s GLN 26 Cb -0.10 -3.90 -0.07 0.00 1.00 0.00 0.00 33.01 29.94 2kmc s GLN 26 CO 0.19 -0.66 1.01 0.99 -2.12 0.00 0.00 175.29 174.71 2kmc s THR 27 N 1.89 4.13 -0.47 -0.19 2.01 -0.75 -4.71 115.64 117.55 2kmc s THR 27 Ca 0.09 1.88 -0.16 0.00 0.31 0.00 0.00 61.69 63.81 2kmc s THR 27 Cb -0.18 -4.20 0.06 0.00 0.01 0.00 0.00 72.50 68.20 2kmc s THR 27 CO 0.11 0.34 0.43 -1.83 -0.69 0.00 0.00 174.62 172.99 2kmc s GLU 28 N -0.46 3.01 -0.32 4.92 1.03 -1.26 0.74 118.70 126.35 2kmc s GLU 28 Ca 0.46 -1.21 -0.12 0.00 0.03 0.00 0.00 54.97 54.13 2kmc s GLU 28 Cb -0.26 -4.10 -0.02 0.00 -0.80 0.00 0.00 34.13 28.94 2kmc s GLU 28 CO 0.33 -1.03 0.22 0.42 -1.33 0.00 0.00 175.26 173.87 2kmc s ILE 29 N 1.84 5.20 -0.52 1.83 -1.09 0.71 -4.89 121.20 124.29 2kmc s ILE 29 Ca 0.06 -0.15 -0.18 0.00 -2.23 0.00 0.00 60.65 58.15 2kmc s ILE 29 Cb -0.23 -3.62 0.07 0.00 -1.58 0.00 0.00 42.46 37.11 2kmc s ILE 29 CO 0.08 0.06 0.58 -0.89 -1.23 0.00 0.00 174.94 173.54 2kmc s THR 30 N 1.72 4.97 -0.07 2.92 2.01 -1.26 0.37 115.64 126.30 2kmc s THR 30 Ca 0.06 -0.78 -0.03 0.00 0.31 0.00 0.00 61.69 61.26 2kmc s THR 30 Cb -0.17 -4.29 -0.04 0.00 0.01 0.00 0.00 72.50 68.01 2kmc s THR 30 CO 0.10 -0.81 0.07 -0.76 -0.69 0.00 0.00 174.62 172.52 2kmc s LEU 31 N 2.35 3.91 -0.47 4.42 1.43 0.94 -4.89 118.68 126.38 2kmc s LEU 31 Ca 0.11 0.23 -0.21 0.00 -1.03 0.00 0.00 54.13 53.23 2kmc s LEU 31 Cb -0.22 -2.05 0.03 0.00 0.03 0.00 0.00 46.19 43.99 2kmc s LEU 31 CO 0.09 0.35 0.68 -0.60 0.23 0.00 0.00 176.35 177.10 2kmc s ARG 32 N -1.22 3.26 0.08 1.70 3.52 -1.26 0.37 118.95 125.40 2kmc s ARG 32 Ca 0.17 -0.45 0.07 0.00 -0.13 0.00 0.00 55.73 55.40 2kmc s ARG 32 Cb -0.12 -3.99 -0.03 0.00 -1.56 0.00 0.00 34.95 29.25 2kmc s ARG 32 CO 0.07 -1.11 -0.20 0.14 -0.81 0.00 0.00 175.30 173.39 2kmc s VAL 33 N 2.94 1.59 0.22 7.11 -7.23 -0.05 -4.88 120.40 120.09 2kmc s VAL 33 Ca 0.22 -1.40 -0.12 0.00 -1.81 0.00 0.00 61.98 58.88 2kmc s VAL 33 Cb -0.15 -1.44 -0.07 0.00 0.56 0.00 0.00 36.38 35.28 2kmc s VAL 33 CO 0.18 -0.01 0.58 -0.44 -0.31 0.00 0.00 175.10 175.10 2kmc s SER 34 N -1.67 6.72 0.45 4.85 0.01 -1.26 0.11 113.70 122.91 2kmc s SER 34 Ca 0.05 1.04 0.12 0.00 1.31 0.00 0.00 55.95 58.47 2kmc s SER 34 Cb -0.10 -2.27 1.02 0.00 0.21 0.00 0.00 66.02 64.88 2kmc s SER 34 CO 0.03 -0.04 2.06 1.23 0.41 0.00 0.00 173.24 176.93 2kmc h GLY 35 N 2.81 0.21 0.59 3.44 0.00 -0.71 -1.11 103.07 108.30 2kmc h GLY 35 Ca -0.48 -0.09 0.00 0.00 0.00 0.00 0.00 47.33 46.76 2kmc h GLY 35 CO 0.67 0.09 0.00 1.34 0.00 0.00 0.00 176.54 178.64 2kmc n ASP 36 N -4.44 0.20 -4.72 0.19 2.03 -1.26 -2.06 116.55 106.49 2kmc n ASP 36 Ca -0.01 -1.29 -0.42 0.00 0.52 0.00 0.00 54.79 53.60 2kmc n ASP 36 Cb 0.14 -0.01 -0.03 0.00 -0.72 0.00 0.00 41.12 40.50 2kmc n ASP 36 CO 0.00 0.00 0.00 -0.22 -1.92 0.00 0.00 177.20 175.06 2kmc s LEU 37 N -1.76 4.41 0.40 -2.67 2.96 -0.42 -4.84 118.68 116.76 2kmc s LEU 37 Ca 0.36 1.78 -0.23 0.00 -0.22 0.00 0.00 54.13 55.82 2kmc s LEU 37 Cb 0.17 -3.58 -0.10 0.00 0.50 0.00 0.00 46.19 43.18 2kmc s LEU 37 CO 0.28 -0.24 0.98 -1.38 -1.32 0.00 0.00 176.35 174.68 2kmc s HIS 38 N 0.66 3.37 0.27 5.38 -3.43 -1.26 -1.39 115.29 118.89 2kmc s HIS 38 Ca 0.51 1.67 -0.00 0.00 -0.80 0.00 0.00 55.06 56.44 2kmc s HIS 38 Cb -0.23 -2.97 0.56 0.00 -1.43 0.00 0.00 32.58 28.51 2kmc s HIS 38 CO 0.29 -0.24 1.76 0.82 -2.00 0.00 0.00 174.74 175.37 2kmc h ILE 39 N 2.15 0.70 -0.08 -5.38 1.08 -0.88 0.41 117.51 115.50 2kmc h ILE 39 Ca -0.48 -0.21 0.02 0.00 -0.39 0.00 0.00 64.86 63.80 2kmc h ILE 39 Cb 1.20 0.04 -0.00 0.00 -3.07 0.00 0.00 36.82 34.99 2kmc h ILE 39 CO 0.62 0.11 0.09 1.23 -0.69 0.00 0.00 178.15 179.52 2kmc h GLY 40 N 0.60 0.00 1.41 5.37 0.00 -1.61 -0.96 103.07 107.88 2kmc h GLY 40 Ca 0.48 0.00 -0.31 0.00 0.00 0.00 0.00 47.33 47.50 2kmc h GLY 40 CO -0.38 0.00 -1.40 -1.33 0.00 0.00 0.00 176.54 173.43 2kmc h GLY 41 N 0.00 0.42 0.96 4.60 0.00 -1.17 -3.16 103.07 104.72 2kmc h GLY 41 Ca 0.04 -1.08 -0.05 0.00 0.00 0.00 0.00 47.33 46.24 2kmc h GLY 41 CO -0.00 0.94 0.10 -2.08 0.00 0.00 0.00 176.54 175.50 2kmc h VAL 42 N 0.10 1.24 -0.96 4.60 2.07 -1.10 -1.90 116.25 120.30 2kmc h VAL 42 Ca -0.20 -0.86 0.14 0.00 0.82 0.00 0.00 66.70 66.60 2kmc h VAL 42 Cb 2.06 0.90 -0.08 0.00 -1.52 0.00 0.00 31.29 32.65 2kmc h VAL 42 CO 0.22 0.30 0.61 0.24 0.02 0.00 0.00 177.57 178.96 2kmc h MET 43 N 0.63 0.84 -0.21 1.57 2.86 -1.31 -0.95 114.93 118.36 2kmc h MET 43 Ca 0.14 -0.05 -0.21 0.00 -2.06 0.00 0.00 59.70 57.53 2kmc h MET 43 Cb 0.35 -0.19 0.01 0.00 0.06 0.00 0.00 31.60 31.82 2kmc h MET 43 CO 0.00 0.55 -0.68 1.25 1.06 0.00 0.00 176.91 179.09 2kmc h LEU 44 N 0.86 0.93 -1.90 1.22 5.85 -1.45 -3.20 115.31 117.63 2kmc h LEU 44 Ca 0.49 -0.57 -0.02 0.00 0.84 0.00 0.00 57.88 58.62 2kmc h LEU 44 Cb 0.62 -0.27 -0.00 0.00 0.37 0.00 0.00 40.66 41.37 2kmc h LEU 44 CO -0.25 1.36 -0.11 0.11 -0.34 0.00 0.00 178.44 179.20 2kmc h LYS 45 N 0.58 0.00 -0.27 1.25 1.57 -0.39 -2.02 116.57 117.29 2kmc h LYS 45 Ca -0.02 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.75 2kmc h LYS 45 Cb 1.30 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.60 2kmc h LYS 45 CO 0.14 0.11 0.14 -0.07 -0.57 0.00 0.00 179.45 179.20 2kmc h LEU 46 N 0.00 0.35 -0.02 2.94 -0.00 -1.37 -2.10 115.31 115.11 2kmc h LEU 46 Ca -0.00 -0.11 -0.00 0.00 -0.00 0.00 0.00 57.88 57.76 2kmc h LEU 46 Cb 0.24 -0.09 -0.00 0.00 -0.00 0.00 0.00 40.66 40.81 2kmc h LEU 46 CO 0.01 0.36 0.00 0.58 -0.00 0.00 0.00 178.44 179.40 2kmc h VAL 47 N 0.31 1.25 0.00 1.22 2.07 -1.48 -3.11 116.25 116.51 2kmc h VAL 47 Ca 0.09 -0.74 -0.05 0.00 0.82 0.00 0.00 66.70 66.83 2kmc h VAL 47 Cb 0.10 1.71 -0.01 0.00 -1.52 0.00 0.00 31.29 31.58 2kmc h VAL 47 CO -0.01 0.20 -0.22 1.05 0.02 0.00 0.00 177.57 178.61 2kmc h GLU 48 N -0.27 0.00 -0.10 1.57 4.11 -1.51 0.22 114.58 118.60 2kmc h GLU 48 Ca 0.00 0.00 -0.12 0.00 0.07 0.00 0.00 59.36 59.31 2kmc h GLU 48 Cb 0.32 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.55 2kmc h GLU 48 CO 0.00 0.22 -0.48 0.37 0.07 0.00 0.00 179.01 179.19 2kmc h GLN 49 N 0.00 0.25 0.00 1.06 5.75 -1.31 -3.33 115.11 117.52 2kmc h GLN 49 Ca -0.00 -0.13 -0.39 0.00 -0.15 0.00 0.00 58.65 57.98 2kmc h GLN 49 Cb 0.52 0.01 -0.06 0.00 1.07 0.00 0.00 27.48 29.02 2kmc h GLN 49 CO 0.03 0.67 -2.11 -1.33 -2.65 0.00 0.00 178.83 173.45 2kmc n MET 50 N -3.97 0.58 -3.24 1.69 2.81 -0.97 -5.05 117.12 108.97 2kmc n MET 50 Ca -0.02 0.37 -0.07 0.00 -1.81 0.00 0.00 57.70 56.17 2kmc n MET 50 Cb 0.53 -1.58 0.00 0.00 -0.71 0.00 0.00 33.22 31.46 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 -4.29 -7.03 -4.73 7.83 3.02 0.75 -5.02 115.26 105.79 2kmc n ASN 51 Ca -0.47 -0.28 -0.34 0.00 -0.03 0.00 0.00 54.58 53.46 2kmc n ASN 51 Cb 0.82 -4.35 -0.08 0.00 -0.61 0.00 0.00 39.78 35.56 2kmc n ASN 51 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 2kmc s ILE 52 N -2.96 4.51 -1.22 2.41 1.01 -1.26 -5.03 121.20 118.65 2kmc s ILE 52 Ca 0.01 -0.29 -0.20 0.00 0.00 0.00 0.00 60.65 60.17 2kmc s ILE 52 Cb -0.00 -2.96 0.03 0.00 0.01 0.00 0.00 42.46 39.53 2kmc s ILE 52 CO 0.79 0.51 1.76 0.00 0.00 0.00 0.00 174.94 178.00 2kmc s ALA 53 N -1.00 2.82 0.26 9.38 0.00 -1.26 -4.85 121.76 127.10 2kmc s ALA 53 Ca 0.17 -2.60 -0.08 0.00 0.00 0.00 0.00 51.96 49.44 2kmc s ALA 53 Cb -0.12 -4.64 -0.01 0.00 0.00 0.00 0.00 23.12 18.35 2kmc s ALA 53 CO 0.06 -3.86 0.39 1.14 0.00 0.00 0.00 175.76 173.50 2kmc s GLN 54 N 4.96 1.54 -0.40 0.00 -2.07 -1.26 -5.13 119.66 117.30 2kmc s GLN 54 Ca 0.57 -1.45 -0.13 0.00 -1.82 0.00 0.00 55.36 52.54 2kmc s GLN 54 Cb 0.02 0.42 0.03 0.00 -1.09 0.00 0.00 33.01 32.39 2kmc s GLN 54 CO 0.07 -0.61 0.27 0.16 -1.32 0.00 0.00 175.29 173.85 2kmc s ASP 55 N -3.10 5.92 -0.10 12.60 -4.77 -1.26 -4.94 116.67 121.02 2kmc s ASP 55 Ca 0.28 -1.04 -0.00 0.00 -3.30 0.00 0.00 52.55 48.49 2kmc s ASP 55 Cb 0.01 -2.09 -0.00 0.00 -1.09 0.00 0.00 42.92 39.75 2kmc s ASP 55 CO 0.12 -0.45 0.01 -0.50 0.70 0.00 0.00 175.17 175.04 2kmc h TRP 56 N 8.54 0.00 0.00 2.11 4.06 -2.00 -3.47 115.95 125.19 2kmc h TRP 56 Ca -0.26 0.00 0.00 0.00 2.06 0.00 0.00 58.89 60.69 2kmc h TRP 56 Cb 1.11 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 29.27 2kmc h TRP 56 CO 0.57 0.01 0.00 0.45 -3.56 0.00 0.00 178.44 175.91 2kmc n SER 57 N -4.78 0.00 -4.21 -3.49 2.88 -1.26 -4.16 113.62 98.61 2kmc n SER 57 Ca -0.00 0.00 -0.44 0.00 -1.33 0.00 0.00 58.87 57.10 2kmc n SER 57 Cb 0.01 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.47 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 2.63 5.57 -4.86 -3.46 8.00 -1.26 -5.00 116.55 118.17 2kmc n ASP 58 Ca 0.00 -3.12 -0.36 0.00 0.71 0.00 0.00 54.79 52.02 2kmc n ASP 58 Cb 0.00 -1.43 -0.06 0.00 -0.02 0.00 0.00 41.12 39.62 2kmc n ASP 58 CO 0.00 0.00 0.00 -0.72 -0.39 0.00 0.00 177.20 176.09 2kmc s TYR 59 N -0.53 3.62 0.24 1.24 -0.85 -1.26 0.01 117.35 119.83 2kmc s TYR 59 Ca 0.36 0.82 -0.14 0.00 -0.52 0.00 0.00 57.07 57.59 2kmc s TYR 59 Cb -0.01 -2.17 0.00 0.00 0.38 0.00 0.00 41.96 40.16 2kmc s TYR 59 CO 0.00 0.56 0.50 0.00 -1.52 0.00 0.00 175.55 175.09 2kmc s ALA 60 N -1.30 -0.42 -0.09 9.51 0.00 -1.10 -4.79 121.76 123.56 2kmc s ALA 60 Ca 0.30 -0.74 -0.01 0.00 0.00 0.00 0.00 51.96 51.50 2kmc s ALA 60 Cb -0.14 1.01 -0.03 0.00 0.00 0.00 0.00 23.12 23.95 2kmc s ALA 60 CO 0.16 -0.86 -0.02 -1.17 0.00 0.00 0.00 175.76 173.87 2kmc s LEU 61 N -2.99 3.41 -0.12 0.00 2.96 -1.26 -2.45 118.68 118.24 2kmc s LEU 61 Ca 0.19 0.05 0.02 0.00 -0.22 0.00 0.00 54.13 54.18 2kmc s LEU 61 Cb -0.01 -1.78 0.01 0.00 0.50 0.00 0.00 46.19 44.91 2kmc s LEU 61 CO 0.07 0.34 -0.18 0.86 -1.32 0.00 0.00 176.35 176.12 2kmc s TRP 62 N -0.67 2.25 -0.42 5.38 -0.11 0.21 0.15 118.94 125.72 2kmc s TRP 62 Ca 0.10 -1.06 -0.18 0.00 1.22 0.00 0.00 56.10 56.18 2kmc s TRP 62 Cb -0.12 -1.57 0.02 0.00 -1.50 0.00 0.00 33.47 30.31 2kmc s TRP 62 CO 0.02 -0.50 0.48 -0.46 -4.62 0.00 0.00 176.95 171.87 2kmc s TRP 63 N 0.83 3.15 0.25 5.86 -0.11 0.30 0.03 118.94 129.25 2kmc s TRP 63 Ca -0.09 -0.30 -0.01 0.00 1.22 0.00 0.00 56.10 56.92 2kmc s TRP 63 Cb -0.16 -2.99 0.32 0.00 -1.50 0.00 0.00 33.47 29.15 2kmc s TRP 63 CO -0.00 -0.74 1.70 1.49 -4.62 0.00 0.00 176.95 174.78 2kmc h GLU 64 N 8.76 0.63 0.00 5.86 4.81 -1.82 0.12 114.58 132.94 2kmc h GLU 64 Ca -0.26 -0.23 -0.05 0.00 -0.13 0.00 0.00 59.36 58.69 2kmc h GLU 64 Cb 1.11 -0.04 -0.01 0.00 0.63 0.00 0.00 28.75 30.44 2kmc h GLU 64 CO 0.82 0.79 -0.25 1.96 -0.73 0.00 0.00 179.01 181.60 2kmc h GLN 65 N 0.56 0.00 -0.00 1.92 4.20 -1.93 -3.17 115.11 116.69 2kmc h GLN 65 Ca 0.09 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.80 2kmc h GLN 65 Cb 0.66 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.44 2kmc h GLN 65 CO 0.05 0.25 -0.16 1.63 -0.67 0.00 0.00 178.83 179.92 2kmc n LYS 66 N -3.76 3.46 -3.52 1.46 4.76 -1.03 -5.01 118.16 114.51 2kmc n LYS 66 Ca -0.01 -0.28 -0.22 0.00 -2.87 0.00 0.00 58.31 54.93 2kmc n LYS 66 Cb 0.35 -0.87 0.08 0.00 -1.84 0.00 0.00 35.03 32.75 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 -0.64 -7.45 -4.22 1.97 1.74 0.39 -5.00 116.66 103.46 2kmc n ARG 67 Ca 0.02 0.81 -0.19 0.00 -0.77 0.00 0.00 57.85 57.72 2kmc n ARG 67 Cb 0.10 -5.78 -0.12 0.00 -1.02 0.00 0.00 32.46 25.64 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 -1.16 3.33 -0.56 0.00 0.52 -1.26 -0.54 118.94 119.26 2kmc s TRP 69 Ca -0.01 0.48 -0.27 0.00 0.02 0.00 0.00 56.10 56.32 2kmc s TRP 69 Cb -0.09 -2.48 -0.00 0.00 -1.15 0.00 0.00 33.47 29.74 2kmc s TRP 69 CO 0.02 -0.05 1.63 -0.51 0.02 0.00 0.00 176.95 178.05 2kmc s LEU 70 N 1.45 3.35 0.00 2.99 2.01 0.12 -4.71 118.68 123.89 2kmc s LEU 70 Ca 0.16 0.38 0.13 0.00 0.01 0.00 0.00 54.13 54.81 2kmc s LEU 70 Cb -0.15 -2.87 0.27 0.00 0.01 0.00 0.00 46.19 43.45 2kmc s LEU 70 CO 0.08 -1.98 1.16 0.18 1.01 0.00 0.00 176.35 176.80 2kmc n LEU 71 N 10.87 2.73 -3.09 1.79 4.77 -1.26 -4.34 117.00 128.46 2kmc n LEU 71 Ca 0.16 -1.59 -0.34 0.00 -0.03 0.00 0.00 56.01 54.21 2kmc n LEU 71 Cb 0.50 -0.17 -0.05 0.00 -2.33 0.00 0.00 43.42 41.37 2kmc n LEU 71 CO 0.71 0.62 2.77 0.29 -1.33 0.00 0.00 177.39 180.45 2kmc n LYS 72 N 0.76 3.57 0.22 3.23 5.02 -1.26 -4.69 118.16 125.02 2kmc n LYS 72 Ca 0.12 -2.33 0.06 0.00 -2.02 0.00 0.00 58.31 54.14 2kmc n LYS 72 Cb 0.42 -2.59 0.53 0.00 -0.02 0.00 0.00 35.03 33.37 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 2.68 1.10 0.00 -0.18 1.35 -1.94 -0.96 112.91 114.95 2kmc h THR 73 Ca 0.70 -0.45 -0.04 0.00 -0.55 0.00 0.00 66.41 66.07 2kmc h THR 73 Cb 0.51 1.22 -0.01 0.00 -1.73 0.00 0.00 68.15 68.15 2kmc h THR 73 CO 1.41 0.13 -0.69 -0.74 -0.25 0.00 0.00 175.52 175.38 2kmc h HIS 74 N 0.02 0.00 -4.14 4.73 -0.00 -1.95 -1.92 115.15 111.88 2kmc h HIS 74 Ca 0.00 0.00 -0.49 0.00 -0.00 0.00 0.00 60.37 59.88 2kmc h HIS 74 Cb 0.23 0.00 0.07 0.00 -0.00 0.00 0.00 27.41 27.71 2kmc h HIS 74 CO 0.00 0.14 0.39 -1.58 -0.00 0.00 0.00 177.93 176.89 2kmc s TRP 75 N -3.21 2.83 0.47 5.26 0.52 -0.36 -4.77 118.94 119.68 2kmc s TRP 75 Ca 0.02 1.54 0.04 0.00 0.02 0.00 0.00 56.10 57.72 2kmc s TRP 75 Cb 0.08 -3.13 0.02 0.00 -1.15 0.00 0.00 33.47 29.29 2kmc s TRP 75 CO 0.75 -1.30 0.66 0.95 0.02 0.00 0.00 176.95 178.04 2kmc s THR 76 N -2.16 3.07 0.19 2.01 -4.23 -1.26 -0.75 115.64 112.51 2kmc s THR 76 Ca 0.67 -0.79 -0.13 0.00 -1.18 0.00 0.00 61.69 60.26 2kmc s THR 76 Cb -0.19 -3.10 0.10 0.00 1.34 0.00 0.00 72.50 70.65 2kmc s THR 76 CO 0.32 -0.05 1.85 -0.07 -0.54 0.00 0.00 174.62 176.12 2kmc h LEU 77 N 0.38 0.72 -0.39 4.79 4.07 -0.64 -0.34 115.31 123.90 2kmc h LEU 77 Ca -0.42 -0.03 -0.08 0.00 0.08 0.00 0.00 57.88 57.43 2kmc h LEU 77 Cb 1.28 -0.18 -0.01 0.00 1.08 0.00 0.00 40.66 42.83 2kmc h LEU 77 CO 0.50 0.53 -0.06 -2.24 -1.08 0.00 0.00 178.44 176.10 2kmc h ASP 78 N 0.84 0.73 -0.79 -0.43 2.03 -1.70 -0.60 116.42 116.50 2kmc h ASP 78 Ca 0.23 -0.34 -0.00 0.00 -0.73 0.00 0.00 57.03 56.18 2kmc h ASP 78 Cb -0.08 -0.20 -0.04 0.00 -0.83 0.00 0.00 39.33 38.18 2kmc h ASP 78 CO -0.05 0.90 0.49 0.50 -1.03 0.00 0.00 179.24 180.06 2kmc h LYS 79 N 0.55 1.07 -0.12 4.15 1.63 -1.75 -2.34 116.57 119.75 2kmc h LYS 79 Ca 0.10 -0.08 -0.21 0.00 -0.85 0.00 0.00 60.65 59.61 2kmc h LYS 79 Cb 0.56 -0.23 0.00 0.00 -0.60 0.00 0.00 32.23 31.97 2kmc h LYS 79 CO 0.03 0.73 -0.77 0.00 -3.45 0.00 0.00 179.45 176.00 2kmc n GLY 81 N 0.65 1.26 3.55 0.00 0.00 -0.25 -5.07 105.19 105.32 2kmc n GLY 81 Ca -0.06 -0.17 -0.38 0.00 0.00 0.00 0.00 46.02 45.41 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 5.10 0.41 1.61 0.11 -1.09 -5.05 120.40 119.49 2kmc s VAL 82 Ca 0.00 0.00 0.01 0.00 -2.93 0.00 0.00 61.98 59.06 2kmc s VAL 82 Cb 0.00 -3.47 0.08 0.00 -1.53 0.00 0.00 36.38 31.46 2kmc s VAL 82 CO 0.00 0.20 0.56 0.00 -3.33 0.00 0.00 175.10 172.53 2kmc n GLN 83 N 5.04 0.31 0.09 1.54 1.13 -1.26 -4.72 117.38 119.51 2kmc n GLN 83 Ca -0.14 -1.64 0.13 0.00 -1.94 0.00 0.00 57.00 53.41 2kmc n GLN 83 Cb 0.51 -0.34 0.44 0.00 0.11 0.00 0.00 30.24 30.97 2kmc n GLN 83 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 2kmc n ALA 84 N -2.87 2.28 1.22 -1.58 0.00 -1.26 -2.85 120.51 115.45 2kmc n ALA 84 Ca -0.09 -0.03 0.13 0.00 0.00 0.00 0.00 53.44 53.44 2kmc n ALA 84 Cb 0.35 -1.47 0.28 0.00 0.00 0.00 0.00 19.45 18.61 2kmc n ALA 84 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 2kmc n ASP 85 N -2.14 1.96 -4.72 0.00 5.75 -1.26 -4.17 116.55 111.97 2kmc n ASP 85 Ca 0.06 -1.54 -0.42 0.00 -0.01 0.00 0.00 54.79 52.88 2kmc n ASP 85 Cb 0.41 0.11 -0.03 0.00 -1.03 0.00 0.00 41.12 40.58 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 -2.17 3.23 -0.72 2.12 0.00 -1.13 -4.96 121.76 118.12 2kmc s ALA 86 Ca 0.29 0.61 -0.26 0.00 0.00 0.00 0.00 51.96 52.61 2kmc s ALA 86 Cb 0.20 -3.35 -0.02 0.00 0.00 0.00 0.00 23.12 19.96 2kmc s ALA 86 CO 0.40 -0.23 1.77 -0.80 0.00 0.00 0.00 175.76 176.91 2kmc s ASN 87 N 0.77 5.44 -0.15 0.00 0.01 -1.26 -4.84 114.94 114.91 2kmc s ASN 87 Ca 0.52 -0.10 -0.07 0.00 -0.71 0.00 0.00 52.86 52.49 2kmc s ASN 87 Cb -0.23 -2.54 -0.04 0.00 0.41 0.00 0.00 41.25 38.84 2kmc s ASN 87 CO 0.29 -2.34 0.12 -0.22 -1.51 0.00 0.00 177.10 173.44 2kmc s LEU 88 N 8.60 4.21 -0.09 0.60 2.96 -1.26 -2.79 118.68 130.91 2kmc s LEU 88 Ca 0.62 0.33 0.04 0.00 -0.22 0.00 0.00 54.13 54.90 2kmc s LEU 88 Cb -0.10 -2.04 -0.01 0.00 0.50 0.00 0.00 46.19 44.54 2kmc s LEU 88 CO 0.13 0.31 -0.21 -0.22 -1.32 0.00 0.00 176.35 175.04 2kmc s LEU 89 N -0.46 2.27 -0.31 -0.68 2.96 0.10 0.03 118.68 122.59 2kmc s LEU 89 Ca 0.12 -0.47 -0.04 0.00 -0.22 0.00 0.00 54.13 53.52 2kmc s LEU 89 Cb -0.12 -1.45 0.04 0.00 0.50 0.00 0.00 46.19 45.16 2kmc s LEU 89 CO 0.02 0.20 0.05 0.12 -1.32 0.00 0.00 176.35 175.42 2kmc s PHE 90 N 0.08 3.22 -0.01 5.38 5.36 0.19 0.64 117.98 132.85 2kmc s PHE 90 Ca -0.10 -1.52 -0.02 0.00 -0.96 0.00 0.00 56.93 54.33 2kmc s PHE 90 Cb -0.16 -2.19 -0.00 0.00 -0.34 0.00 0.00 43.02 40.34 2kmc s PHE 90 CO 0.06 -0.73 0.05 -0.08 -1.46 0.00 0.00 175.22 173.05 2kmc s THR 91 N 1.36 0.03 0.24 0.12 -1.32 -1.02 0.12 115.64 115.17 2kmc s THR 91 Ca -0.02 -0.26 -0.30 0.00 -1.21 0.00 0.00 61.69 59.90 2kmc s THR 91 Cb -0.19 -0.16 -0.10 0.00 -1.51 0.00 0.00 72.50 70.54 2kmc s THR 91 CO 0.01 -0.14 1.48 -2.84 -2.21 0.00 0.00 174.62 170.91 2kmc s PRO 92 N -0.42 4.24 -1.41 7.08 0.02 -1.26 -2.69 135.00 140.56 2kmc s PRO 92 Ca -0.05 2.34 -0.12 0.00 0.02 0.00 0.00 61.00 63.19 2kmc s PRO 92 Cb -0.03 -3.11 -0.04 0.00 0.02 0.00 0.00 34.50 31.34 2kmc s PRO 92 CO 0.00 -0.48 2.50 0.00 -0.33 0.00 0.00 177.00 178.69 2kmc n GLN 93 N 2.61 3.00 -3.99 5.54 10.64 0.10 -4.76 117.38 130.53 2kmc n GLN 93 Ca 0.08 -2.23 -0.31 0.00 -1.83 0.00 0.00 57.00 52.71 2kmc n GLN 93 Cb 0.40 -2.96 -0.15 0.00 -0.86 0.00 0.00 30.24 26.67 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 2.96 3.57 0.01 2.61 3.76 -1.26 -4.98 115.29 121.95 2kmc s HIS 94 Ca 0.57 -2.98 0.01 0.00 -0.15 0.00 0.00 55.06 52.51 2kmc s HIS 94 Cb 0.15 -2.85 -0.01 0.00 1.11 0.00 0.00 32.58 30.98 2kmc s HIS 94 CO -0.05 -0.91 -0.04 0.21 -0.85 0.00 0.00 174.74 173.10 2kmc s LYS 95 N 0.73 0.29 0.00 1.40 2.20 -1.26 -5.11 119.74 118.00 2kmc s LYS 95 Ca 0.12 -0.29 0.29 0.00 -0.36 0.00 0.00 55.97 55.73 2kmc s LYS 95 Cb -0.20 -0.18 1.24 0.00 -1.51 0.00 0.00 37.83 37.17 2kmc s LYS 95 CO -0.07 0.04 1.85 0.00 -0.36 0.00 0.00 175.35 176.81