#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kmc s ILE -4 N 0.00 5.53 0.30 -0.61 1.09 -1.26 -4.54 121.20 121.70 2kmc s ILE -4 Ca 0.00 -2.27 0.00 0.00 -1.10 0.00 0.00 60.65 57.28 2kmc s ILE -4 Cb 0.00 -4.45 0.00 0.00 -1.06 0.00 0.00 42.46 36.95 2kmc s ILE -4 CO 0.00 -1.00 0.00 -0.67 -0.10 0.00 0.00 174.94 173.17 2kmc n ASP -3 N 4.25 -0.65 -0.02 3.58 2.03 -1.26 -4.87 116.55 119.62 2kmc n ASP -3 Ca 0.08 0.52 -0.16 0.00 0.52 0.00 0.00 54.79 55.75 2kmc n ASP -3 Cb 0.46 0.81 -0.12 0.00 -0.72 0.00 0.00 41.12 41.54 2kmc n ASP -3 CO 0.00 0.00 0.00 -0.65 -1.92 0.00 0.00 177.20 174.63 2kmc h PRO -2 N 0.00 0.19 -3.73 -0.67 0.11 -1.96 -3.40 132.00 122.54 2kmc h PRO -2 Ca 0.00 -0.24 -0.78 0.00 0.11 0.00 0.00 66.00 65.09 2kmc h PRO -2 Cb 0.00 0.08 -0.28 0.00 0.11 0.00 0.00 31.00 30.91 2kmc h PRO -2 CO 0.00 1.02 0.13 -0.06 -0.21 0.00 0.00 178.00 178.88 2kmc s PHE -1 N -2.79 3.85 -0.25 0.65 0.40 -1.26 -4.69 117.98 113.89 2kmc s PHE -1 Ca -0.16 -2.26 0.22 0.00 -0.60 0.00 0.00 56.93 54.14 2kmc s PHE -1 Cb 0.00 -3.74 0.02 0.00 0.51 0.00 0.00 43.02 39.81 2kmc s PHE -1 CO 0.76 -0.96 1.08 0.00 0.70 0.00 0.00 175.22 176.80 2kmc h THR 0 N 4.54 0.01 -1.99 0.64 1.03 -1.89 -3.40 112.91 111.85 2kmc h THR 0 Ca 0.12 -1.02 0.00 0.00 -0.01 0.00 0.00 66.41 65.49 2kmc h THR 0 Cb 0.99 1.55 0.00 0.00 -1.07 0.00 0.00 68.15 69.62 2kmc h THR 0 CO 0.81 0.01 0.00 0.80 -0.01 0.00 0.00 175.52 177.13 2kmc n MET 1 N -2.72 0.00 -2.26 0.00 0.00 -1.26 -5.05 117.12 105.83 2kmc n MET 1 Ca 0.00 0.00 -0.34 0.00 -0.00 0.00 0.00 57.70 57.36 2kmc n MET 1 Cb 0.56 0.00 -0.04 0.00 0.00 0.00 0.00 33.22 33.74 2kmc n MET 1 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 175.97 177.25 2kmc n LEU 2 N 0.00 3.86 -3.80 -0.89 4.77 -1.26 -4.84 117.00 114.84 2kmc n LEU 2 Ca 0.00 -3.48 -0.30 0.00 -0.03 0.00 0.00 56.01 52.20 2kmc n LEU 2 Cb 0.00 -1.74 -0.15 0.00 -2.33 0.00 0.00 43.42 39.20 2kmc n LEU 2 CO 0.00 -1.00 -0.32 -0.44 -1.33 0.00 0.00 177.39 174.30 2kmc s SER 3 N 5.53 4.18 0.00 -1.43 0.01 -1.26 -4.96 113.70 115.76 2kmc s SER 3 Ca 0.62 -1.82 0.24 0.00 1.31 0.00 0.00 55.95 56.30 2kmc s SER 3 Cb 0.01 -1.05 0.37 0.00 0.21 0.00 0.00 66.02 65.56 2kmc s SER 3 CO 0.11 -0.40 1.32 -1.20 0.41 0.00 0.00 173.24 173.48 2kmc n SER 4 N 4.62 1.15 0.00 2.44 7.64 -1.26 -4.63 113.62 123.59 2kmc n SER 4 Ca 0.00 -0.92 0.00 0.00 1.01 0.00 0.00 58.87 58.96 2kmc n SER 4 Cb 0.41 0.38 0.00 0.00 -1.01 0.00 0.00 64.21 63.99 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 1.42 2.37 3.60 0.23 0.00 -1.26 -4.78 105.19 106.77 2kmc n GLY 5 Ca 0.09 -0.06 -0.40 0.00 0.00 0.00 0.00 46.02 45.65 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 -3.58 6.34 -0.05 1.61 2.15 -1.26 -4.92 116.67 116.96 2kmc s ASP 6 Ca 0.00 0.29 0.20 0.00 0.43 0.00 0.00 52.55 53.47 2kmc s ASP 6 Cb 0.00 -2.25 0.65 0.00 -0.30 0.00 0.00 42.92 41.01 2kmc s ASP 6 CO 0.00 -0.30 1.55 0.18 -0.17 0.00 0.00 175.17 176.43 2kmc n LEU 7 N 5.52 4.18 -0.01 -1.34 4.32 -1.26 -4.39 117.00 124.02 2kmc n LEU 7 Ca -0.06 -2.19 -0.07 0.00 -0.02 0.00 0.00 56.01 53.67 2kmc n LEU 7 Cb 0.50 -0.50 -0.06 0.00 -1.62 0.00 0.00 43.42 41.73 2kmc n LEU 7 CO 0.40 0.90 0.23 0.74 -1.22 0.00 0.00 177.39 178.45 2kmc h THR 8 N 3.98 0.76 0.00 -5.08 2.02 -1.96 -3.49 112.91 109.13 2kmc h THR 8 Ca 0.00 -1.41 0.00 0.00 0.77 0.00 0.00 66.41 65.77 2kmc h THR 8 Cb 1.15 1.38 0.00 0.00 -1.74 0.00 0.00 68.15 68.95 2kmc h THR 8 CO 0.09 0.24 0.00 -1.54 0.37 0.00 0.00 175.52 174.68 2kmc n SER 9 N -4.79 -0.47 -1.48 4.18 3.41 -1.26 -4.99 113.62 108.22 2kmc n SER 9 Ca -0.05 0.25 -0.05 0.00 -0.26 0.00 0.00 58.87 58.76 2kmc n SER 9 Cb 0.22 0.66 -0.00 0.00 -0.26 0.00 0.00 64.21 64.84 2kmc n SER 9 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2kmc n ALA 10 N -2.32 2.90 -2.15 7.33 0.00 -1.26 -5.05 120.51 119.96 2kmc n ALA 10 Ca 0.00 -0.71 -0.43 0.00 0.00 0.00 0.00 53.44 52.31 2kmc n ALA 10 Cb 0.00 -0.48 -0.02 0.00 0.00 0.00 0.00 19.45 18.95 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 -0.93 6.40 0.12 0.00 0.01 -1.26 -4.82 113.70 113.22 2kmc s SER 11 Ca 0.03 1.56 -0.10 0.00 1.31 0.00 0.00 55.95 58.74 2kmc s SER 11 Cb 0.14 -2.53 -0.06 0.00 0.21 0.00 0.00 66.02 63.77 2kmc s SER 11 CO -0.04 -1.25 0.46 -1.66 0.41 0.00 0.00 173.24 171.16 2kmc s TRP 12 N 5.15 3.56 -0.41 2.43 1.48 0.84 -4.65 118.94 127.33 2kmc s TRP 12 Ca 0.70 0.85 -0.28 0.00 -1.06 0.00 0.00 56.10 56.30 2kmc s TRP 12 Cb -0.24 -2.21 0.02 0.00 -1.16 0.00 0.00 33.47 29.88 2kmc s TRP 12 CO 0.29 0.45 1.06 -1.83 -4.06 0.00 0.00 176.95 172.86 2kmc s GLU 13 N -2.12 3.84 -0.34 3.25 -1.05 -1.26 -1.06 118.70 119.96 2kmc s GLU 13 Ca 0.37 0.70 -0.17 0.00 -0.15 0.00 0.00 54.97 55.73 2kmc s GLU 13 Cb -0.14 -3.83 -0.01 0.00 -0.44 0.00 0.00 34.13 29.71 2kmc s GLU 13 CO 0.19 -1.14 0.44 -1.17 0.95 0.00 0.00 175.26 174.54 2kmc s LEU 14 N 3.97 4.36 -0.25 1.83 2.96 0.25 -4.74 118.68 127.05 2kmc s LEU 14 Ca 0.45 -0.08 -0.20 0.00 -0.22 0.00 0.00 54.13 54.08 2kmc s LEU 14 Cb -0.10 -2.47 -0.02 0.00 0.50 0.00 0.00 46.19 44.10 2kmc s LEU 14 CO 0.24 -0.40 0.61 0.54 -1.32 0.00 0.00 176.35 176.02 2kmc s VAL 15 N 2.21 5.00 -0.09 1.68 0.11 -1.26 -0.69 120.40 127.37 2kmc s VAL 15 Ca 0.16 1.09 0.04 0.00 -2.93 0.00 0.00 61.98 60.34 2kmc s VAL 15 Cb -0.16 -3.92 -0.00 0.00 -1.53 0.00 0.00 36.38 30.77 2kmc s VAL 15 CO 0.12 0.04 -0.23 -0.69 -3.33 0.00 0.00 175.10 171.01 2kmc s VAL 16 N 2.44 2.16 -0.32 2.04 1.01 0.11 -4.54 120.40 123.31 2kmc s VAL 16 Ca 0.25 -0.99 -0.15 0.00 0.00 0.00 0.00 61.98 61.09 2kmc s VAL 16 Cb -0.16 -1.82 -0.02 0.00 0.00 0.00 0.00 36.38 34.38 2kmc s VAL 16 CO 0.09 0.56 0.39 -0.13 0.00 0.00 0.00 175.10 176.00 2kmc s ARG 17 N 0.22 3.72 -0.34 2.72 0.52 -0.77 -0.67 118.95 124.35 2kmc s ARG 17 Ca -0.15 -0.23 -0.23 0.00 -0.52 0.00 0.00 55.73 54.60 2kmc s ARG 17 Cb -0.17 -3.76 0.00 0.00 0.52 0.00 0.00 34.95 31.55 2kmc s ARG 17 CO 0.07 -0.46 0.77 0.08 0.02 0.00 0.00 175.30 175.79 2kmc s VAL 18 N 2.09 4.77 -0.47 3.52 1.01 0.24 0.22 120.40 131.78 2kmc s VAL 18 Ca 0.14 0.99 -0.17 0.00 0.00 0.00 0.00 61.98 62.94 2kmc s VAL 18 Cb -0.16 -4.17 0.05 0.00 0.00 0.00 0.00 36.38 32.10 2kmc s VAL 18 CO 0.11 -0.34 0.49 -0.62 0.00 0.00 0.00 175.10 174.74 2kmc s ASP 19 N 1.74 6.19 0.37 3.32 2.15 0.14 -0.20 116.67 130.38 2kmc s ASP 19 Ca 0.31 -0.96 -0.25 0.00 0.43 0.00 0.00 52.55 52.09 2kmc s ASP 19 Cb -0.14 -2.24 -0.09 0.00 -0.30 0.00 0.00 42.92 40.16 2kmc s ASP 19 CO 0.15 -0.71 1.04 -1.00 -0.17 0.00 0.00 175.17 174.48 2kmc s HIS 20 N 2.17 3.37 0.45 -5.34 3.76 0.75 -4.19 115.29 116.25 2kmc s HIS 20 Ca 0.11 1.67 0.08 0.00 -0.15 0.00 0.00 55.06 56.77 2kmc s HIS 20 Cb -0.20 -3.12 0.02 0.00 1.11 0.00 0.00 32.58 30.39 2kmc s HIS 20 CO 0.11 -0.50 0.61 0.00 -0.85 0.00 0.00 174.74 174.11 2kmc s ALA 21 N -1.59 4.54 -1.00 -1.40 0.00 -1.26 -4.35 121.76 116.70 2kmc s ALA 21 Ca 0.55 -1.73 0.00 0.00 0.00 0.00 0.00 51.96 50.77 2kmc s ALA 21 Cb -0.23 -1.61 0.00 0.00 0.00 0.00 0.00 23.12 21.28 2kmc s ALA 21 CO 0.29 -0.38 0.00 -1.71 0.00 0.00 0.00 175.76 173.96 2kmc n ASN 22 N -1.92 -4.72 0.00 0.00 4.05 -1.26 -4.84 115.26 106.57 2kmc n ASN 22 Ca 0.09 0.23 0.00 0.00 0.45 0.00 0.00 54.58 55.36 2kmc n ASN 22 Cb 0.59 -3.05 0.00 0.00 1.23 0.00 0.00 39.78 38.55 2kmc n ASN 22 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 177.26 174.82 2kmc n GLY 23 N -1.05 -2.19 3.28 8.20 0.00 -1.26 -5.13 105.19 107.04 2kmc n GLY 23 Ca -0.09 -1.20 -0.35 0.00 0.00 0.00 0.00 46.02 44.38 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 3.31 -0.30 1.61 2.02 -1.26 -4.73 118.70 117.35 2kmc s GLU 24 Ca 0.00 -0.66 -0.16 0.00 0.02 0.00 0.00 54.97 54.17 2kmc s GLU 24 Cb 0.00 -2.94 0.18 0.00 0.10 0.00 0.00 34.13 31.46 2kmc s GLU 24 CO 0.00 -0.20 1.10 -1.14 0.02 0.00 0.00 175.26 175.03 2kmc s GLN 25 N 1.45 0.19 -0.19 1.61 0.74 -1.26 -5.00 119.66 117.19 2kmc s GLN 25 Ca 0.06 0.43 -0.04 0.00 0.05 0.00 0.00 55.36 55.86 2kmc s GLN 25 Cb -0.14 0.26 -0.02 0.00 1.10 0.00 0.00 33.01 34.21 2kmc s GLN 25 CO -0.05 -0.10 -0.04 -0.65 -0.55 0.00 0.00 175.29 173.90 2kmc s GLN 26 N 2.47 3.49 -0.10 1.67 -0.21 -1.25 -0.18 119.66 125.55 2kmc s GLN 26 Ca -0.01 -0.59 -0.02 0.00 0.02 0.00 0.00 55.36 54.76 2kmc s GLN 26 Cb -0.06 -2.97 -0.03 0.00 1.00 0.00 0.00 33.01 30.96 2kmc s GLN 26 CO -0.15 -0.02 -0.01 0.99 -2.12 0.00 0.00 175.29 173.98 2kmc s THR 27 N 1.03 4.18 -0.39 -0.19 2.01 0.72 -4.86 115.64 118.16 2kmc s THR 27 Ca 0.01 -0.29 -0.15 0.00 0.31 0.00 0.00 61.69 61.57 2kmc s THR 27 Cb -0.15 -2.77 0.01 0.00 0.01 0.00 0.00 72.50 69.60 2kmc s THR 27 CO 0.00 0.58 0.34 -1.61 -0.69 0.00 0.00 174.62 173.24 2kmc s GLU 28 N -0.57 3.23 -0.06 4.92 8.01 -1.26 0.79 118.70 133.76 2kmc s GLU 28 Ca 0.09 -0.74 0.02 0.00 0.01 0.00 0.00 54.97 54.35 2kmc s GLU 28 Cb -0.12 -3.91 -0.03 0.00 -4.31 0.00 0.00 34.13 25.77 2kmc s GLU 28 CO 0.02 -0.68 -0.09 0.42 0.01 0.00 0.00 175.26 174.95 2kmc s ILE 29 N 1.90 3.55 -0.27 -1.63 -1.09 0.15 -4.96 121.20 118.86 2kmc s ILE 29 Ca 0.09 -0.55 0.03 0.00 -2.23 0.00 0.00 60.65 57.99 2kmc s ILE 29 Cb -0.18 -2.44 0.07 0.00 -1.58 0.00 0.00 42.46 38.33 2kmc s ILE 29 CO 0.12 0.59 -0.08 -0.89 -1.23 0.00 0.00 174.94 173.45 2kmc s THR 30 N -0.80 2.06 -0.12 2.92 2.01 -1.26 0.09 115.64 120.53 2kmc s THR 30 Ca 0.12 -1.66 -0.02 0.00 0.31 0.00 0.00 61.69 60.44 2kmc s THR 30 Cb -0.11 -2.25 -0.03 0.00 0.01 0.00 0.00 72.50 70.13 2kmc s THR 30 CO 0.01 -0.13 -0.04 -0.76 -0.69 0.00 0.00 174.62 173.01 2kmc s LEU 31 N 1.13 3.27 -0.48 4.42 1.43 0.14 -4.89 118.68 123.70 2kmc s LEU 31 Ca -0.05 -0.07 -0.21 0.00 -1.03 0.00 0.00 54.13 52.77 2kmc s LEU 31 Cb -0.20 -1.76 0.04 0.00 0.03 0.00 0.00 46.19 44.30 2kmc s LEU 31 CO -0.06 0.25 0.71 -0.60 0.23 0.00 0.00 176.35 176.87 2kmc s ARG 32 N -0.11 3.26 0.17 1.70 3.52 -1.26 0.86 118.95 127.10 2kmc s ARG 32 Ca 0.02 -0.45 0.03 0.00 -0.13 0.00 0.00 55.73 55.21 2kmc s ARG 32 Cb -0.13 -4.00 -0.05 0.00 -1.56 0.00 0.00 34.95 29.21 2kmc s ARG 32 CO 0.03 -1.15 -0.04 0.14 -0.81 0.00 0.00 175.30 173.46 2kmc s VAL 33 N 3.02 0.95 0.38 7.11 -7.23 -0.23 -4.89 120.40 119.51 2kmc s VAL 33 Ca 0.23 -2.02 0.06 0.00 -1.81 0.00 0.00 61.98 58.44 2kmc s VAL 33 Cb -0.15 -2.03 -0.07 0.00 0.56 0.00 0.00 36.38 34.69 2kmc s VAL 33 CO 0.18 -0.58 0.03 -0.55 -0.31 0.00 0.00 175.10 173.86 2kmc s SER 34 N -3.19 3.34 0.27 4.85 0.15 -1.26 -0.11 113.70 117.74 2kmc s SER 34 Ca 0.21 -1.37 0.23 0.00 0.70 0.00 0.00 55.95 55.71 2kmc s SER 34 Cb 0.05 -0.29 1.03 0.00 -1.71 0.00 0.00 66.02 65.10 2kmc s SER 34 CO 0.03 -0.51 1.68 0.61 1.20 0.00 0.00 173.24 176.26 2kmc n GLY 35 N -0.87 -1.13 0.13 9.45 0.00 -1.26 -1.82 105.19 109.70 2kmc n GLY 35 Ca -0.04 0.12 0.13 0.00 0.00 0.00 0.00 46.02 46.23 2kmc n GLY 35 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 2kmc h ASP 36 N 0.00 0.00 -3.78 1.61 5.19 -1.96 -1.99 116.42 115.49 2kmc h ASP 36 Ca 0.00 0.00 -0.49 0.00 -0.62 0.00 0.00 57.03 55.92 2kmc h ASP 36 Cb 0.24 0.00 -0.02 0.00 0.18 0.00 0.00 39.33 39.73 2kmc h ASP 36 CO 0.00 0.00 0.35 -0.22 -3.12 0.00 0.00 179.24 176.25 2kmc s LEU 37 N -4.72 4.58 0.28 1.55 2.96 -0.75 -4.82 118.68 117.75 2kmc s LEU 37 Ca 0.08 1.94 -0.09 0.00 -0.22 0.00 0.00 54.13 55.84 2kmc s LEU 37 Cb 0.11 -3.69 -0.07 0.00 0.50 0.00 0.00 46.19 43.04 2kmc s LEU 37 CO 0.55 0.10 0.59 -1.38 -1.32 0.00 0.00 176.35 174.89 2kmc s HIS 38 N -1.27 3.44 0.23 5.38 -3.43 -1.26 -0.25 115.29 118.14 2kmc s HIS 38 Ca 0.43 0.85 -0.06 0.00 -0.80 0.00 0.00 55.06 55.48 2kmc s HIS 38 Cb -0.25 -2.25 0.39 0.00 -1.43 0.00 0.00 32.58 29.04 2kmc s HIS 38 CO 0.31 0.18 1.73 0.82 -2.00 0.00 0.00 174.74 175.77 2kmc h ILE 39 N 1.69 0.68 -0.48 -5.38 1.08 -0.72 -0.80 117.51 113.57 2kmc h ILE 39 Ca -0.47 -0.14 0.06 0.00 -0.39 0.00 0.00 64.86 63.92 2kmc h ILE 39 Cb 1.18 0.23 -0.03 0.00 -3.07 0.00 0.00 36.82 35.13 2kmc h ILE 39 CO 0.67 0.07 0.33 1.23 -0.69 0.00 0.00 178.15 179.76 2kmc h GLY 40 N 0.41 0.49 1.17 5.37 0.00 -1.71 -0.69 103.07 108.11 2kmc h GLY 40 Ca 0.38 -0.16 -0.16 0.00 0.00 0.00 0.00 47.33 47.38 2kmc h GLY 40 CO -0.39 0.12 -0.43 -1.33 0.00 0.00 0.00 176.54 174.52 2kmc h GLY 41 N 0.39 0.98 0.93 4.60 0.00 -1.41 -2.55 103.07 106.01 2kmc h GLY 41 Ca 0.21 -1.03 -0.04 0.00 0.00 0.00 0.00 47.33 46.47 2kmc h GLY 41 CO -0.05 0.93 0.09 -2.08 0.00 0.00 0.00 176.54 175.43 2kmc h VAL 42 N 0.72 1.22 -0.89 4.60 2.07 -1.12 -2.20 116.25 120.66 2kmc h VAL 42 Ca 0.05 -0.76 0.11 0.00 0.82 0.00 0.00 66.70 66.91 2kmc h VAL 42 Cb 1.02 1.01 -0.07 0.00 -1.52 0.00 0.00 31.29 31.73 2kmc h VAL 42 CO 0.10 0.26 0.57 0.24 0.02 0.00 0.00 177.57 178.77 2kmc h MET 43 N 0.46 0.80 -0.29 1.57 2.86 -1.07 -0.83 114.93 118.43 2kmc h MET 43 Ca 0.12 -0.05 -0.18 0.00 -2.06 0.00 0.00 59.70 57.53 2kmc h MET 43 Cb 0.30 -0.18 0.00 0.00 0.06 0.00 0.00 31.60 31.78 2kmc h MET 43 CO 0.00 0.53 -0.54 1.25 1.06 0.00 0.00 176.91 179.21 2kmc h LEU 44 N 0.83 0.98 -1.47 1.22 5.85 -1.23 -3.17 115.31 118.32 2kmc h LEU 44 Ca 0.42 -0.53 -0.05 0.00 0.84 0.00 0.00 57.88 58.56 2kmc h LEU 44 Cb 0.50 -0.28 -0.01 0.00 0.37 0.00 0.00 40.66 41.24 2kmc h LEU 44 CO -0.19 1.33 -0.24 0.11 -0.34 0.00 0.00 178.44 179.11 2kmc h LYS 45 N 0.67 0.05 0.18 1.25 1.57 -0.56 -1.77 116.57 117.95 2kmc h LYS 45 Ca 0.02 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 2kmc h LYS 45 Cb 1.15 -0.01 -0.02 0.00 0.08 0.00 0.00 32.23 33.44 2kmc h LYS 45 CO 0.12 0.28 -0.18 -0.07 -0.57 0.00 0.00 179.45 179.04 2kmc h LEU 46 N 0.04 -0.47 -0.92 2.94 -0.00 -1.28 -1.37 115.31 114.25 2kmc h LEU 46 Ca 0.01 0.05 0.02 0.00 -0.00 0.00 0.00 57.88 57.96 2kmc h LEU 46 Cb 0.44 0.16 -0.05 0.00 -0.00 0.00 0.00 40.66 41.22 2kmc h LEU 46 CO 0.03 -0.27 0.60 0.58 -0.00 0.00 0.00 178.44 179.39 2kmc h VAL 47 N -0.38 1.19 -0.81 1.22 2.07 -1.49 -2.16 116.25 115.89 2kmc h VAL 47 Ca 0.00 -0.41 0.06 0.00 0.82 0.00 0.00 66.70 67.17 2kmc h VAL 47 Cb 0.36 -0.12 -0.06 0.00 -1.52 0.00 0.00 31.29 29.96 2kmc h VAL 47 CO -0.05 0.22 0.49 -0.08 0.02 0.00 0.00 177.57 178.18 2kmc h GLU 48 N 1.20 0.87 -0.75 1.57 4.57 -1.03 0.07 114.58 121.08 2kmc h GLU 48 Ca 0.36 -0.05 -0.05 0.00 -1.18 0.00 0.00 59.36 58.43 2kmc h GLU 48 Cb -0.06 -0.20 -0.03 0.00 -0.16 0.00 0.00 28.75 28.30 2kmc h GLU 48 CO -0.10 0.58 0.26 1.96 -1.18 0.00 0.00 179.01 180.52 2kmc h GLN 49 N 0.90 1.15 -0.00 1.92 1.08 -0.58 -2.52 115.11 117.06 2kmc h GLN 49 Ca 0.36 -0.23 -0.22 0.00 -1.45 0.00 0.00 58.65 57.11 2kmc h GLN 49 Cb 0.18 -0.17 -0.00 0.00 -0.05 0.00 0.00 27.48 27.43 2kmc h GLN 49 CO -0.18 0.96 -0.92 0.52 -0.95 0.00 0.00 178.83 178.26 2kmc h MET 50 N 1.11 0.37 -5.28 1.46 2.86 -1.33 -3.49 114.93 110.64 2kmc h MET 50 Ca 0.25 -0.39 0.00 0.00 -2.06 0.00 0.00 59.70 57.49 2kmc h MET 50 Cb 0.27 0.11 0.00 0.00 0.06 0.00 0.00 31.60 32.05 2kmc h MET 50 CO -0.01 1.07 -0.26 -1.71 1.06 0.00 0.00 176.91 177.06 2kmc n ASN 51 N -3.73 -7.78 -3.67 1.22 5.15 -0.02 -5.03 115.26 101.40 2kmc n ASN 51 Ca -0.06 0.24 -0.30 0.00 -0.60 0.00 0.00 54.58 53.87 2kmc n ASN 51 Cb 0.82 -5.28 -0.15 0.00 -0.53 0.00 0.00 39.78 34.65 2kmc n ASN 51 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 2kmc s ILE 52 N -2.78 0.67 -0.97 -1.44 1.01 -1.26 -5.07 121.20 111.37 2kmc s ILE 52 Ca 0.13 -1.40 -0.24 0.00 0.00 0.00 0.00 60.65 59.14 2kmc s ILE 52 Cb -0.04 -1.51 -0.02 0.00 0.01 0.00 0.00 42.46 40.91 2kmc s ILE 52 CO 0.75 -0.73 1.80 0.00 0.00 0.00 0.00 174.94 176.75 2kmc s ALA 53 N 1.56 2.01 0.09 9.38 0.00 -1.26 -4.85 121.76 128.69 2kmc s ALA 53 Ca 0.11 -1.80 -0.00 0.00 0.00 0.00 0.00 51.96 50.26 2kmc s ALA 53 Cb -0.18 -4.56 0.00 0.00 0.00 0.00 0.00 23.12 18.38 2kmc s ALA 53 CO -0.23 -4.46 0.13 0.00 0.00 0.00 0.00 175.76 171.19 2kmc n GLN 54 N 8.81 0.18 -2.29 0.00 10.64 -1.26 -5.11 117.38 128.36 2kmc n GLN 54 Ca 0.39 -0.73 -0.43 0.00 -1.83 0.00 0.00 57.00 54.40 2kmc n GLN 54 Cb 0.48 0.70 -0.02 0.00 -0.86 0.00 0.00 30.24 30.54 2kmc n GLN 54 CO 0.00 0.00 0.00 0.34 -1.83 0.00 0.00 177.06 175.57 2kmc s ASP 55 N -1.57 6.68 -0.25 2.61 2.15 -1.26 -4.87 116.67 120.17 2kmc s ASP 55 Ca 0.08 1.60 0.09 0.00 0.43 0.00 0.00 52.55 54.75 2kmc s ASP 55 Cb -0.00 -2.54 0.44 0.00 -0.30 0.00 0.00 42.92 40.52 2kmc s ASP 55 CO 0.05 -1.01 1.23 0.79 -0.17 0.00 0.00 175.17 176.06 2kmc n TRP 56 N 7.45 1.14 0.05 -5.34 7.02 -1.26 -4.81 117.44 121.70 2kmc n TRP 56 Ca 0.16 -1.80 0.02 0.00 -1.02 0.00 0.00 57.50 54.86 2kmc n TRP 56 Cb 0.45 -0.31 0.36 0.00 -2.42 0.00 0.00 31.31 29.40 2kmc n TRP 56 CO 0.00 0.00 0.00 0.77 -2.02 0.00 0.00 177.69 176.44 2kmc h SER 57 N 1.47 0.38 -3.47 -0.99 0.02 -2.05 -3.36 113.55 105.55 2kmc h SER 57 Ca 0.16 -0.06 -0.70 0.00 -0.84 0.00 0.00 61.79 60.34 2kmc h SER 57 Cb 1.23 -0.10 -0.32 0.00 0.14 0.00 0.00 62.40 63.36 2kmc h SER 57 CO 0.32 0.44 -0.51 -0.62 -1.14 0.00 0.00 176.83 175.33 2kmc s ASP 58 N -6.79 5.40 -0.03 3.07 2.15 -1.26 -5.05 116.67 114.16 2kmc s ASP 58 Ca -0.07 -1.80 -0.29 0.00 0.43 0.00 0.00 52.55 50.82 2kmc s ASP 58 Cb 0.16 -1.89 0.06 0.00 -0.30 0.00 0.00 42.92 40.95 2kmc s ASP 58 CO 0.74 -0.54 0.63 -0.72 -0.17 0.00 0.00 175.17 175.11 2kmc s TYR 59 N 1.27 -0.59 0.07 -5.34 1.13 -1.26 -4.22 117.35 108.40 2kmc s TYR 59 Ca 0.05 0.98 -0.28 0.00 -1.41 0.00 0.00 57.07 56.41 2kmc s TYR 59 Cb -0.23 0.38 0.09 0.00 -1.10 0.00 0.00 41.96 41.09 2kmc s TYR 59 CO -0.02 -0.59 1.10 0.00 -2.51 0.00 0.00 175.55 173.53 2kmc s ALA 60 N -1.34 -1.91 -0.17 9.51 0.00 -1.10 -4.69 121.76 122.06 2kmc s ALA 60 Ca -0.11 0.43 -0.17 0.00 0.00 0.00 0.00 51.96 52.11 2kmc s ALA 60 Cb -0.01 0.50 -0.04 0.00 0.00 0.00 0.00 23.12 23.57 2kmc s ALA 60 CO 0.08 -1.03 0.43 -0.51 0.00 0.00 0.00 175.76 174.73 2kmc s LEU 61 N -2.92 4.21 -0.32 0.00 1.43 -1.25 -2.61 118.68 117.22 2kmc s LEU 61 Ca 0.13 0.64 -0.10 0.00 -1.03 0.00 0.00 54.13 53.78 2kmc s LEU 61 Cb 0.01 -2.59 -0.00 0.00 0.03 0.00 0.00 46.19 43.65 2kmc s LEU 61 CO -0.01 -0.04 0.15 0.86 0.23 0.00 0.00 176.35 177.55 2kmc s TRP 62 N 0.99 3.18 -0.45 0.29 -0.11 0.21 -0.13 118.94 122.92 2kmc s TRP 62 Ca 0.22 -0.65 -0.24 0.00 1.22 0.00 0.00 56.10 56.65 2kmc s TRP 62 Cb -0.15 -2.35 0.03 0.00 -1.50 0.00 0.00 33.47 29.49 2kmc s TRP 62 CO 0.08 -0.49 0.85 -0.46 -4.62 0.00 0.00 176.95 172.32 2kmc s TRP 63 N 1.60 2.97 0.29 5.86 -0.11 -0.82 -0.26 118.94 128.46 2kmc s TRP 63 Ca 0.04 0.29 0.03 0.00 1.22 0.00 0.00 56.10 57.69 2kmc s TRP 63 Cb -0.17 -3.79 0.43 0.00 -1.50 0.00 0.00 33.47 28.44 2kmc s TRP 63 CO 0.06 -1.02 1.72 0.93 -4.62 0.00 0.00 176.95 174.02 2kmc h GLU 64 N 8.99 0.44 -0.08 5.86 4.39 -1.74 0.53 114.58 132.96 2kmc h GLU 64 Ca -0.24 -0.17 -0.13 0.00 0.34 0.00 0.00 59.36 59.15 2kmc h GLU 64 Cb 1.08 -0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 29.69 2kmc h GLU 64 CO 0.99 0.68 -0.55 1.96 -1.16 0.00 0.00 179.01 180.93 2kmc h GLN 65 N 0.39 0.24 0.00 2.33 4.20 -1.92 -3.26 115.11 117.09 2kmc h GLN 65 Ca 0.06 -0.15 -0.01 0.00 0.06 0.00 0.00 58.65 58.61 2kmc h GLN 65 Cb 0.68 0.02 -0.00 0.00 0.30 0.00 0.00 27.48 28.47 2kmc h GLN 65 CO 0.05 0.72 -1.68 1.63 -0.67 0.00 0.00 178.83 178.88 2kmc n LYS 66 N -3.92 0.50 -2.88 1.46 4.76 -1.16 -5.06 118.16 111.87 2kmc n LYS 66 Ca -0.02 -0.13 -0.08 0.00 -2.87 0.00 0.00 58.31 55.21 2kmc n LYS 66 Cb 0.58 -1.35 0.01 0.00 -1.84 0.00 0.00 35.03 32.43 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 -2.03 -2.59 -3.58 1.97 1.74 0.18 -5.06 116.66 107.29 2kmc n ARG 67 Ca -0.03 2.21 -0.11 0.00 -0.77 0.00 0.00 57.85 59.14 2kmc n ARG 67 Cb 0.41 -5.20 -0.06 0.00 -1.02 0.00 0.00 32.46 26.59 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 -0.93 3.29 -0.60 0.00 0.52 -1.26 -1.95 118.94 118.02 2kmc s TRP 69 Ca -0.02 0.39 -0.28 0.00 0.02 0.00 0.00 56.10 56.22 2kmc s TRP 69 Cb -0.01 -2.47 0.01 0.00 -1.15 0.00 0.00 33.47 29.85 2kmc s TRP 69 CO 0.02 -0.09 1.45 -0.51 0.02 0.00 0.00 176.95 177.83 2kmc s LEU 70 N 1.59 3.35 0.00 2.99 2.01 0.81 -4.68 118.68 124.75 2kmc s LEU 70 Ca 0.14 0.17 0.01 0.00 0.01 0.00 0.00 54.13 54.46 2kmc s LEU 70 Cb -0.15 -2.91 -0.00 0.00 0.01 0.00 0.00 46.19 43.14 2kmc s LEU 70 CO 0.08 -1.81 0.26 0.18 1.01 0.00 0.00 176.35 176.08 2kmc n LEU 71 N 9.92 0.51 -3.75 1.79 4.77 -1.26 -3.86 117.00 125.11 2kmc n LEU 71 Ca 0.12 -0.72 -0.42 0.00 -0.03 0.00 0.00 56.01 54.95 2kmc n LEU 71 Cb 0.49 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.58 2kmc n LEU 71 CO 0.71 0.12 2.59 0.29 -1.33 0.00 0.00 177.39 179.77 2kmc n LYS 72 N -0.54 2.70 0.26 3.23 4.76 -1.26 -4.71 118.16 122.59 2kmc n LYS 72 Ca 0.00 -2.53 0.17 0.00 -2.87 0.00 0.00 58.31 53.08 2kmc n LYS 72 Cb 0.02 -3.26 0.71 0.00 -1.84 0.00 0.00 35.03 30.67 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 4.13 0.00 0.00 -0.18 1.35 -1.95 -1.58 112.91 114.68 2kmc h THR 73 Ca 0.55 -0.41 0.00 0.00 -0.55 0.00 0.00 66.41 66.00 2kmc h THR 73 Cb 0.65 1.36 0.00 0.00 -1.73 0.00 0.00 68.15 68.43 2kmc h THR 73 CO 1.88 0.00 -0.10 1.57 -0.25 0.00 0.00 175.52 178.62 2kmc n HIS 74 N -2.94 0.37 -2.79 4.73 -0.00 -1.26 -2.21 115.22 111.11 2kmc n HIS 74 Ca 0.00 0.11 -0.38 0.00 -0.00 0.00 0.00 57.72 57.45 2kmc n HIS 74 Cb 0.27 -0.64 -0.06 0.00 -0.00 0.00 0.00 29.99 29.55 2kmc n HIS 74 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 2kmc s TRP 75 N -3.05 3.83 0.66 1.57 0.52 -0.59 -4.87 118.94 117.01 2kmc s TRP 75 Ca 0.12 1.82 -0.09 0.00 0.02 0.00 0.00 56.10 57.97 2kmc s TRP 75 Cb 0.16 -2.93 0.01 0.00 -1.15 0.00 0.00 33.47 29.57 2kmc s TRP 75 CO 0.59 0.34 1.01 0.95 0.02 0.00 0.00 176.95 179.86 2kmc s THR 76 N -1.40 3.51 0.24 2.01 -4.23 -1.26 -0.38 115.64 114.13 2kmc s THR 76 Ca 0.45 0.25 -0.07 0.00 -1.18 0.00 0.00 61.69 61.14 2kmc s THR 76 Cb -0.22 -3.45 0.22 0.00 1.34 0.00 0.00 72.50 70.39 2kmc s THR 76 CO 0.27 -0.53 1.89 -0.07 -0.54 0.00 0.00 174.62 175.64 2kmc h LEU 77 N -0.45 0.99 -0.83 4.79 4.07 -0.33 -0.96 115.31 122.59 2kmc h LEU 77 Ca -0.45 -0.01 -0.12 0.00 0.08 0.00 0.00 57.88 57.37 2kmc h LEU 77 Cb 1.26 -0.23 -0.01 0.00 1.08 0.00 0.00 40.66 42.75 2kmc h LEU 77 CO 0.62 0.69 -0.46 -0.78 -1.08 0.00 0.00 178.44 177.43 2kmc h ASP 78 N 1.16 0.30 -0.32 -0.43 3.58 -1.63 0.54 116.42 119.62 2kmc h ASP 78 Ca 0.35 -0.14 -0.08 0.00 0.42 0.00 0.00 57.03 57.58 2kmc h ASP 78 Cb -0.04 -0.09 -0.01 0.00 1.72 0.00 0.00 39.33 40.91 2kmc h ASP 78 CO -0.10 0.72 -0.13 0.50 -2.88 0.00 0.00 179.24 177.35 2kmc h LYS 79 N 0.23 0.64 -0.18 0.28 1.63 -1.64 -3.21 116.57 114.33 2kmc h LYS 79 Ca 0.01 -0.27 -0.15 0.00 -0.85 0.00 0.00 60.65 59.39 2kmc h LYS 79 Cb 0.90 -0.02 0.00 0.00 -0.60 0.00 0.00 32.23 32.51 2kmc h LYS 79 CO 0.07 0.85 -0.48 0.00 -3.45 0.00 0.00 179.45 176.44 2kmc n GLY 81 N 0.52 1.13 3.51 0.00 0.00 0.16 -5.08 105.19 105.42 2kmc n GLY 81 Ca -0.06 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.56 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 0.00 1.61 0.11 -1.06 -5.02 120.40 119.14 2kmc s VAL 82 Ca 0.00 -0.25 0.00 0.00 -2.93 0.00 0.00 61.98 58.80 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 0.02 0.00 0.00 -3.33 0.00 0.00 175.10 171.79 2kmc n GLN 83 N 5.07 2.91 0.29 1.54 6.02 -1.26 -4.70 117.38 127.25 2kmc n GLN 83 Ca -0.13 0.00 0.18 0.00 -0.01 0.00 0.00 57.00 57.04 2kmc n GLN 83 Cb 0.50 0.00 0.86 0.00 1.02 0.00 0.00 30.24 32.62 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 1.05 -0.57 -1.58 0.00 -1.92 -1.45 119.26 115.79 2kmc h ALA 84 Ca 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.88 2kmc h ALA 84 Cb 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.78 2kmc h ALA 84 CO 0.00 0.04 0.00 -0.25 0.00 0.00 0.00 179.25 179.04 2kmc n ASP 85 N -3.20 3.25 -4.69 0.00 8.00 -1.26 -4.69 116.55 113.96 2kmc n ASP 85 Ca -0.01 -2.07 -0.37 0.00 0.71 0.00 0.00 54.79 53.05 2kmc n ASP 85 Cb 0.22 -0.41 -0.08 0.00 -0.02 0.00 0.00 41.12 40.83 2kmc n ASP 85 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2kmc s ALA 86 N -1.33 3.58 -0.41 2.24 0.00 -0.55 -5.03 121.76 120.26 2kmc s ALA 86 Ca 0.39 -0.57 -0.28 0.00 0.00 0.00 0.00 51.96 51.50 2kmc s ALA 86 Cb 0.21 -2.46 -0.00 0.00 0.00 0.00 0.00 23.12 20.87 2kmc s ALA 86 CO 0.25 -0.11 1.58 1.21 0.00 0.00 0.00 175.76 178.69 2kmc s ASN 87 N 0.80 6.10 -0.11 0.00 3.84 -1.26 -4.90 114.94 119.39 2kmc s ASN 87 Ca 0.15 0.91 0.02 0.00 0.21 0.00 0.00 52.86 54.16 2kmc s ASN 87 Cb -0.14 -2.53 0.01 0.00 -0.55 0.00 0.00 41.25 38.04 2kmc s ASN 87 CO 0.05 -1.61 -0.19 -0.22 -2.79 0.00 0.00 177.10 172.34 2kmc s LEU 88 N 6.22 1.92 -0.17 3.21 2.96 -1.26 -2.03 118.68 129.52 2kmc s LEU 88 Ca 0.67 -0.50 -0.02 0.00 -0.22 0.00 0.00 54.13 54.06 2kmc s LEU 88 Cb -0.16 -1.25 -0.01 0.00 0.50 0.00 0.00 46.19 45.26 2kmc s LEU 88 CO 0.32 0.07 -0.08 -0.22 -1.32 0.00 0.00 176.35 175.11 2kmc s LEU 89 N 0.79 2.87 -0.40 -0.68 2.96 0.64 -1.84 118.68 123.02 2kmc s LEU 89 Ca -0.10 -0.33 -0.12 0.00 -0.22 0.00 0.00 54.13 53.37 2kmc s LEU 89 Cb -0.16 -1.69 0.04 0.00 0.50 0.00 0.00 46.19 44.88 2kmc s LEU 89 CO 0.01 0.08 0.25 0.12 -1.32 0.00 0.00 176.35 175.49 2kmc s PHE 90 N 0.85 3.26 0.01 5.38 5.36 0.13 0.65 117.98 133.62 2kmc s PHE 90 Ca -0.02 -0.96 -0.06 0.00 -0.96 0.00 0.00 56.93 54.92 2kmc s PHE 90 Cb -0.15 -2.61 -0.00 0.00 -0.34 0.00 0.00 43.02 39.92 2kmc s PHE 90 CO 0.01 -0.68 0.11 -0.08 -1.46 0.00 0.00 175.22 173.12 2kmc s THR 91 N 1.57 0.10 -0.05 0.12 -1.32 -1.07 0.23 115.64 115.22 2kmc s THR 91 Ca 0.03 -0.81 -0.37 0.00 -1.21 0.00 0.00 61.69 59.33 2kmc s THR 91 Cb -0.20 -0.54 -0.15 0.00 -1.51 0.00 0.00 72.50 70.10 2kmc s THR 91 CO 0.07 -0.45 1.64 -2.65 -2.21 0.00 0.00 174.62 171.02 2kmc n PRO 92 N 1.28 1.59 -0.32 7.08 -0.02 -1.26 -2.70 135.00 140.65 2kmc n PRO 92 Ca -0.22 0.58 0.04 0.00 -2.02 0.00 0.00 63.50 61.88 2kmc n PRO 92 Cb 0.56 -2.31 0.23 0.00 -0.02 0.00 0.00 33.50 31.97 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 6.72 1.02 -6.23 -0.52 3.07 -1.84 -3.46 115.11 113.87 2kmc h GLN 93 Ca -0.47 -0.06 -0.46 0.00 0.09 0.00 0.00 58.65 57.75 2kmc h GLN 93 Cb 1.30 -0.23 -0.01 0.00 0.08 0.00 0.00 27.48 28.62 2kmc h GLN 93 CO 0.89 0.67 -0.77 1.58 0.09 0.00 0.00 178.83 181.30 2kmc n HIS 94 N -4.50 -2.28 -0.77 0.06 -0.00 -1.26 -4.47 115.22 102.00 2kmc n HIS 94 Ca 0.14 0.90 0.00 0.00 0.46 0.00 0.00 57.72 59.23 2kmc n HIS 94 Cb 0.20 -4.15 0.00 0.00 -0.12 0.00 0.00 29.99 25.93 2kmc n HIS 94 CO 0.00 0.00 0.00 1.17 0.46 0.00 0.00 176.34 177.97 2kmc n LYS 95 N -4.64 -2.22 0.00 1.57 4.81 -1.26 -5.25 118.16 111.17 2kmc n LYS 95 Ca -0.02 1.65 0.09 0.00 -0.87 0.00 0.00 58.31 59.16 2kmc n LYS 95 Cb 0.56 -1.86 0.51 0.00 0.02 0.00 0.00 35.03 34.26 2kmc n LYS 95 CO 0.00 0.00 0.00 -1.33 1.17 0.00 0.00 177.40 177.24