#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kmc h ILE -4 N 0.00 1.27 -3.31 -0.61 2.04 -2.05 -3.41 117.51 111.43 2kmc h ILE -4 Ca 0.00 -1.02 -0.57 0.00 1.00 0.00 0.00 64.86 64.27 2kmc h ILE -4 Cb 0.00 1.29 -0.37 0.00 -0.74 0.00 0.00 36.82 36.99 2kmc h ILE -4 CO 0.00 0.33 -0.80 -1.81 0.00 0.00 0.00 178.15 175.87 2kmc s ASP -3 N -6.13 2.88 -0.78 1.72 1.01 -1.26 -5.08 116.67 109.03 2kmc s ASP -3 Ca -0.13 -0.66 -0.26 0.00 0.71 0.00 0.00 52.55 52.21 2kmc s ASP -3 Cb 0.09 -1.01 0.01 0.00 1.01 0.00 0.00 42.92 43.02 2kmc s ASP -3 CO 0.78 -0.15 1.56 -2.84 0.21 0.00 0.00 175.17 174.72 2kmc s PRO -2 N 1.57 3.03 -0.73 8.23 0.02 -1.26 -4.94 135.00 140.92 2kmc s PRO -2 Ca 0.01 -0.19 -0.26 0.00 0.02 0.00 0.00 61.00 60.59 2kmc s PRO -2 Cb -0.15 -4.58 -0.03 0.00 0.02 0.00 0.00 34.50 29.76 2kmc s PRO -2 CO -0.08 -2.48 1.88 -0.06 -0.33 0.00 0.00 177.00 175.92 2kmc s PHE -1 N 7.07 1.74 -0.49 6.54 0.08 -1.26 -4.92 117.98 126.74 2kmc s PHE -1 Ca 0.50 0.69 -0.15 0.00 0.12 0.00 0.00 56.93 58.10 2kmc s PHE -1 Cb -0.08 -4.09 0.09 0.00 -0.57 0.00 0.00 43.02 38.38 2kmc s PHE -1 CO 0.10 -2.09 0.41 0.99 -0.10 0.00 0.00 175.22 174.53 2kmc s THR 0 N 9.35 5.09 0.75 0.64 2.01 -1.26 -4.56 115.64 127.66 2kmc s THR 0 Ca 0.67 -1.25 -0.03 0.00 0.31 0.00 0.00 61.69 61.40 2kmc s THR 0 Cb -0.10 -4.12 0.14 0.00 0.01 0.00 0.00 72.50 68.43 2kmc s THR 0 CO 0.12 -0.66 1.04 0.00 -0.69 0.00 0.00 174.62 174.43 2kmc s MET 1 N 1.60 1.53 3.18 4.92 0.23 -1.26 -4.94 119.30 124.55 2kmc s MET 1 Ca 0.04 -1.04 0.00 0.00 -1.03 0.00 0.00 55.69 53.66 2kmc s MET 1 Cb -0.26 -2.27 0.00 0.00 -1.53 0.00 0.00 34.83 30.77 2kmc s MET 1 CO 0.05 -1.59 0.00 1.28 -2.03 0.00 0.00 175.02 172.73 2kmc n LEU 2 N -2.96 0.00 -4.42 0.18 7.99 -1.26 -4.75 117.00 111.79 2kmc n LEU 2 Ca 0.15 0.00 -0.30 0.00 -0.01 0.00 0.00 56.01 55.85 2kmc n LEU 2 Cb 0.60 0.00 -0.13 0.00 -0.11 0.00 0.00 43.42 43.78 2kmc n LEU 2 CO 0.43 -0.09 -0.53 -0.44 -1.51 0.00 0.00 177.39 175.25 2kmc s SER 3 N -4.00 3.55 -0.18 -1.43 0.01 -1.26 -5.03 113.70 105.36 2kmc s SER 3 Ca 0.00 -0.53 -0.18 0.00 1.31 0.00 0.00 55.95 56.55 2kmc s SER 3 Cb 0.00 -0.46 -0.21 0.00 0.21 0.00 0.00 66.02 65.56 2kmc s SER 3 CO 0.00 0.24 0.29 0.28 0.41 0.00 0.00 173.24 174.46 2kmc h SER 4 N 4.48 0.12 0.00 2.44 0.02 -1.89 -3.48 113.55 115.24 2kmc h SER 4 Ca -0.48 -0.64 0.00 0.00 -0.84 0.00 0.00 61.79 59.83 2kmc h SER 4 Cb 1.15 -0.04 0.00 0.00 0.14 0.00 0.00 62.40 63.65 2kmc h SER 4 CO 0.45 1.57 0.00 0.61 -1.14 0.00 0.00 176.83 178.32 2kmc n GLY 5 N 1.58 1.50 3.68 -3.77 0.00 -1.26 -4.56 105.19 102.36 2kmc n GLY 5 Ca -0.31 0.04 -0.43 0.00 0.00 0.00 0.00 46.02 45.32 2kmc n GLY 5 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2kmc s ASP 6 N -4.00 7.16 0.00 1.61 1.01 -1.26 -4.55 116.67 116.64 2kmc s ASP 6 Ca 0.00 1.54 0.00 0.00 0.71 0.00 0.00 52.55 54.80 2kmc s ASP 6 Cb 0.00 -2.55 0.00 0.00 1.01 0.00 0.00 42.92 41.38 2kmc s ASP 6 CO 0.00 -0.55 0.00 -0.11 0.21 0.00 0.00 175.17 174.72 2kmc n LEU 7 N 5.50 0.00 -3.62 1.23 7.94 -1.26 -4.69 117.00 122.10 2kmc n LEU 7 Ca 0.10 0.00 -0.04 0.00 -1.11 0.00 0.00 56.01 54.97 2kmc n LEU 7 Cb 0.47 0.00 -0.02 0.00 0.53 0.00 0.00 43.42 44.40 2kmc n LEU 7 CO 0.53 0.00 1.07 0.28 -1.11 0.00 0.00 177.39 178.16 2kmc s THR 8 N 0.00 0.00 -0.47 1.96 -1.32 -1.26 -5.11 115.64 109.43 2kmc s THR 8 Ca 0.00 0.00 0.06 0.00 -1.21 0.00 0.00 61.69 60.54 2kmc s THR 8 Cb 0.00 -1.00 0.18 0.00 -1.51 0.00 0.00 72.50 70.17 2kmc s THR 8 CO 0.00 0.00 0.56 -1.20 -2.21 0.00 0.00 174.62 171.77 2kmc n SER 9 N 0.07 -2.19 -4.56 8.08 7.64 -1.26 -4.94 113.62 116.47 2kmc n SER 9 Ca 0.01 -2.69 -0.33 0.00 1.01 0.00 0.00 58.87 56.88 2kmc n SER 9 Cb 0.58 0.77 -0.04 0.00 -1.01 0.00 0.00 64.21 64.51 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 0.51 1.97 -0.08 -0.43 0.00 -1.26 -4.85 121.76 117.62 2kmc s ALA 10 Ca 0.31 -1.18 -0.01 0.00 0.00 0.00 0.00 51.96 51.08 2kmc s ALA 10 Cb 0.02 -4.44 0.03 0.00 0.00 0.00 0.00 23.12 18.73 2kmc s ALA 10 CO -0.12 -4.31 -0.03 -1.54 0.00 0.00 0.00 175.76 169.76 2kmc s SER 11 N 7.74 1.74 0.14 0.00 1.04 -1.26 -3.96 113.70 119.13 2kmc s SER 11 Ca 0.66 -0.16 0.07 0.00 0.48 0.00 0.00 55.95 57.00 2kmc s SER 11 Cb -0.09 -0.57 -0.04 0.00 0.10 0.00 0.00 66.02 65.42 2kmc s SER 11 CO 0.08 -0.16 -0.15 -1.66 0.98 0.00 0.00 173.24 172.34 2kmc s TRP 12 N 1.80 1.54 -0.50 5.02 1.48 -0.21 -4.45 118.94 123.62 2kmc s TRP 12 Ca 0.04 -0.55 -0.26 0.00 -1.06 0.00 0.00 56.10 54.28 2kmc s TRP 12 Cb -0.13 -0.78 0.03 0.00 -1.16 0.00 0.00 33.47 31.43 2kmc s TRP 12 CO -0.06 0.21 0.96 -1.21 -4.06 0.00 0.00 176.95 172.80 2kmc s GLU 13 N -2.87 3.49 -0.38 3.25 2.02 -1.26 -0.78 118.70 122.16 2kmc s GLU 13 Ca 0.13 0.08 -0.13 0.00 0.02 0.00 0.00 54.97 55.07 2kmc s GLU 13 Cb -0.04 -3.97 0.02 0.00 0.10 0.00 0.00 34.13 30.24 2kmc s GLU 13 CO 0.04 -1.34 0.25 -1.17 0.02 0.00 0.00 175.26 173.06 2kmc s LEU 14 N 3.94 4.82 -0.25 1.80 2.96 0.17 -4.78 118.68 127.34 2kmc s LEU 14 Ca 0.36 -0.85 -0.22 0.00 -0.22 0.00 0.00 54.13 53.20 2kmc s LEU 14 Cb -0.10 -2.09 -0.01 0.00 0.50 0.00 0.00 46.19 44.48 2kmc s LEU 14 CO 0.25 -0.38 0.72 0.54 -1.32 0.00 0.00 176.35 176.16 2kmc s VAL 15 N 1.63 4.91 -0.18 1.68 0.11 -1.26 -1.12 120.40 126.17 2kmc s VAL 15 Ca 0.04 1.32 -0.02 0.00 -2.93 0.00 0.00 61.98 60.38 2kmc s VAL 15 Cb -0.19 -4.02 -0.01 0.00 -1.53 0.00 0.00 36.38 30.63 2kmc s VAL 15 CO 0.09 -0.03 -0.08 -0.69 -3.33 0.00 0.00 175.10 171.05 2kmc s VAL 16 N 2.68 3.25 -0.43 2.04 1.01 0.74 -4.30 120.40 125.39 2kmc s VAL 16 Ca 0.30 -0.56 -0.26 0.00 0.00 0.00 0.00 61.98 61.46 2kmc s VAL 16 Cb -0.15 -2.43 0.02 0.00 0.00 0.00 0.00 36.38 33.82 2kmc s VAL 16 CO 0.08 0.47 0.95 -0.13 0.00 0.00 0.00 175.10 176.47 2kmc s ARG 17 N 0.99 3.67 -0.16 2.72 0.52 -0.01 -0.92 118.95 125.76 2kmc s ARG 17 Ca -0.01 0.37 -0.23 0.00 -0.52 0.00 0.00 55.73 55.34 2kmc s ARG 17 Cb -0.15 -3.88 -0.02 0.00 0.52 0.00 0.00 34.95 31.42 2kmc s ARG 17 CO -0.00 -1.14 0.71 0.08 0.02 0.00 0.00 175.30 174.97 2kmc s VAL 18 N 3.74 4.98 -0.28 3.52 1.01 0.23 0.62 120.40 134.21 2kmc s VAL 18 Ca 0.39 1.39 -0.14 0.00 0.00 0.00 0.00 61.98 63.62 2kmc s VAL 18 Cb -0.10 -4.03 -0.04 0.00 0.00 0.00 0.00 36.38 32.21 2kmc s VAL 18 CO 0.24 0.11 0.33 -0.62 0.00 0.00 0.00 175.10 175.16 2kmc s ASP 19 N 1.10 6.19 -0.22 3.32 2.15 0.22 -1.38 116.67 128.04 2kmc s ASP 19 Ca 0.34 0.17 -0.15 0.00 0.43 0.00 0.00 52.55 53.34 2kmc s ASP 19 Cb -0.16 -2.19 -0.04 0.00 -0.30 0.00 0.00 42.92 40.23 2kmc s ASP 19 CO 0.12 -0.16 0.35 -1.00 -0.17 0.00 0.00 175.17 174.32 2kmc s HIS 20 N 1.99 3.33 -0.78 -5.34 3.76 -0.98 -4.21 115.29 113.06 2kmc s HIS 20 Ca 0.13 0.50 -0.25 0.00 -0.15 0.00 0.00 55.06 55.29 2kmc s HIS 20 Cb -0.16 -2.50 -0.06 0.00 1.11 0.00 0.00 32.58 30.97 2kmc s HIS 20 CO 0.10 -0.05 2.08 0.00 -0.85 0.00 0.00 174.74 176.02 2kmc s ALA 21 N 1.45 1.54 0.00 -1.40 0.00 -1.26 -3.37 121.76 118.72 2kmc s ALA 21 Ca 0.16 -1.04 0.00 0.00 0.00 0.00 0.00 51.96 51.08 2kmc s ALA 21 Cb -0.15 -4.49 0.00 0.00 0.00 0.00 0.00 23.12 18.48 2kmc s ALA 21 CO 0.08 -4.86 0.00 -1.71 0.00 0.00 0.00 175.76 169.27 2kmc n ASN 22 N 14.98 0.00 0.00 0.00 5.15 -1.26 -4.91 115.26 129.22 2kmc n ASN 22 Ca 0.37 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 54.35 2kmc n ASN 22 Cb 0.48 0.02 0.00 0.00 -0.53 0.00 0.00 39.78 39.75 2kmc n ASN 22 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 2kmc n GLY 23 N -0.89 -1.03 2.91 8.20 0.00 -1.22 -5.07 105.19 108.09 2kmc n GLY 23 Ca 0.00 0.40 -0.00 0.00 0.00 0.00 0.00 46.02 46.42 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 0.00 -2.21 -3.67 1.61 -0.58 -1.26 -5.04 120.64 109.49 2kmc n GLU 24 Ca 0.00 1.98 -0.20 0.00 -0.42 0.00 0.00 57.16 58.52 2kmc n GLU 24 Cb 0.00 -3.58 -0.18 0.00 -0.57 0.00 0.00 31.44 27.12 2kmc n GLU 24 CO 0.00 0.00 0.00 -0.65 -0.48 0.00 0.00 177.13 176.00 2kmc s GLN 25 N -1.35 -0.07 -0.41 3.49 -1.52 -1.26 -5.00 119.66 113.53 2kmc s GLN 25 Ca -0.00 0.39 -0.07 0.00 -1.95 0.00 0.00 55.36 53.73 2kmc s GLN 25 Cb 0.00 -0.50 0.09 0.00 -0.22 0.00 0.00 33.01 32.39 2kmc s GLN 25 CO 0.46 -0.33 0.23 -0.65 -0.25 0.00 0.00 175.29 174.76 2kmc s GLN 26 N 2.17 2.40 -0.28 2.91 -1.52 -1.25 -2.31 119.66 121.78 2kmc s GLN 26 Ca 0.05 -1.59 -0.10 0.00 -1.95 0.00 0.00 55.36 51.77 2kmc s GLN 26 Cb -0.12 -3.69 -0.04 0.00 -0.22 0.00 0.00 33.01 28.94 2kmc s GLN 26 CO -0.03 -0.99 0.17 0.99 -0.25 0.00 0.00 175.29 175.17 2kmc s THR 27 N 1.32 5.04 -0.54 -0.19 2.01 -0.48 -4.88 115.64 117.93 2kmc s THR 27 Ca 0.04 0.03 -0.17 0.00 0.31 0.00 0.00 61.69 61.90 2kmc s THR 27 Cb -0.23 -3.42 0.10 0.00 0.01 0.00 0.00 72.50 68.96 2kmc s THR 27 CO -0.00 0.24 0.56 -1.61 -0.69 0.00 0.00 174.62 173.11 2kmc s GLU 28 N 1.72 3.02 -0.25 4.92 2.02 -1.26 0.75 118.70 129.61 2kmc s GLU 28 Ca 0.07 -1.42 -0.12 0.00 0.02 0.00 0.00 54.97 53.51 2kmc s GLU 28 Cb -0.16 -4.23 -0.05 0.00 0.10 0.00 0.00 34.13 29.79 2kmc s GLU 28 CO 0.09 -1.33 0.22 0.42 0.02 0.00 0.00 175.26 174.69 2kmc s ILE 29 N 2.07 5.30 -0.51 -1.63 -1.09 -0.10 -4.87 121.20 120.37 2kmc s ILE 29 Ca 0.07 0.29 -0.17 0.00 -2.23 0.00 0.00 60.65 58.61 2kmc s ILE 29 Cb -0.26 -3.56 0.08 0.00 -1.58 0.00 0.00 42.46 37.14 2kmc s ILE 29 CO 0.06 0.28 0.55 -0.89 -1.23 0.00 0.00 174.94 173.70 2kmc s THR 30 N 1.44 5.03 -0.10 2.92 2.01 -1.26 -0.18 115.64 125.49 2kmc s THR 30 Ca 0.10 -0.91 -0.04 0.00 0.31 0.00 0.00 61.69 61.15 2kmc s THR 30 Cb -0.15 -4.28 -0.04 0.00 0.01 0.00 0.00 72.50 68.05 2kmc s THR 30 CO 0.08 -0.80 0.06 -0.76 -0.69 0.00 0.00 174.62 172.51 2kmc s LEU 31 N 2.17 3.93 -0.44 4.42 1.43 -0.28 -4.88 118.68 125.04 2kmc s LEU 31 Ca 0.09 0.28 -0.20 0.00 -1.03 0.00 0.00 54.13 53.27 2kmc s LEU 31 Cb -0.23 -1.93 0.03 0.00 0.03 0.00 0.00 46.19 44.08 2kmc s LEU 31 CO 0.08 0.39 0.62 -0.60 0.23 0.00 0.00 176.35 177.07 2kmc s ARG 32 N -0.92 3.24 0.29 1.70 3.52 -1.26 0.46 118.95 125.98 2kmc s ARG 32 Ca 0.14 -0.46 0.07 0.00 -0.13 0.00 0.00 55.73 55.35 2kmc s ARG 32 Cb -0.12 -3.97 -0.06 0.00 -1.56 0.00 0.00 34.95 29.25 2kmc s ARG 32 CO 0.03 -1.02 -0.07 0.14 -0.81 0.00 0.00 175.30 173.58 2kmc s VAL 33 N 2.74 1.74 0.25 7.11 -7.23 0.04 -4.84 120.40 120.21 2kmc s VAL 33 Ca 0.21 -2.14 0.09 0.00 -1.81 0.00 0.00 61.98 58.32 2kmc s VAL 33 Cb -0.15 -2.46 -0.04 0.00 0.56 0.00 0.00 36.38 34.29 2kmc s VAL 33 CO 0.18 -0.30 0.04 -0.94 -0.31 0.00 0.00 175.10 173.78 2kmc s SER 34 N -3.46 4.81 0.46 4.85 1.04 -1.26 -1.05 113.70 119.09 2kmc s SER 34 Ca 0.30 -0.52 0.19 0.00 0.48 0.00 0.00 55.95 56.39 2kmc s SER 34 Cb 0.03 -1.00 1.12 0.00 0.10 0.00 0.00 66.02 66.27 2kmc s SER 34 CO 0.12 0.00 2.00 1.23 0.98 0.00 0.00 173.24 177.57 2kmc h GLY 35 N 1.88 0.00 -1.94 7.32 0.00 -1.97 -2.31 103.07 106.04 2kmc h GLY 35 Ca -0.46 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.87 2kmc h GLY 35 CO 0.60 0.00 0.00 1.22 0.00 0.00 0.00 176.54 178.36 2kmc n ASP 36 N -4.06 2.88 -4.67 0.19 9.92 -1.26 -0.79 116.55 118.77 2kmc n ASP 36 Ca -0.02 -2.24 -0.40 0.00 -0.53 0.00 0.00 54.79 51.60 2kmc n ASP 36 Cb 0.26 -0.43 -0.06 0.00 -0.64 0.00 0.00 41.12 40.25 2kmc n ASP 36 CO 0.00 0.00 0.00 -0.22 0.13 0.00 0.00 177.20 177.11 2kmc s LEU 37 N -1.25 4.16 0.43 0.64 2.96 -0.87 -4.88 118.68 119.87 2kmc s LEU 37 Ca 0.29 0.81 -0.22 0.00 -0.22 0.00 0.00 54.13 54.79 2kmc s LEU 37 Cb 0.18 -2.84 -0.10 0.00 0.50 0.00 0.00 46.19 43.94 2kmc s LEU 37 CO 0.14 -0.23 0.98 -1.38 -1.32 0.00 0.00 176.35 174.55 2kmc s HIS 38 N 1.72 3.26 0.28 5.38 -3.43 -1.26 -0.67 115.29 120.56 2kmc s HIS 38 Ca 0.28 1.62 0.02 0.00 -0.80 0.00 0.00 55.06 56.17 2kmc s HIS 38 Cb -0.16 -2.94 0.62 0.00 -1.43 0.00 0.00 32.58 28.67 2kmc s HIS 38 CO 0.10 -0.33 1.75 0.82 -2.00 0.00 0.00 174.74 175.09 2kmc h ILE 39 N 1.91 0.68 -0.73 -5.38 1.08 -0.51 0.03 117.51 114.58 2kmc h ILE 39 Ca -0.49 -0.21 0.06 0.00 -0.39 0.00 0.00 64.86 63.83 2kmc h ILE 39 Cb 1.20 0.00 -0.05 0.00 -3.07 0.00 0.00 36.82 34.90 2kmc h ILE 39 CO 0.61 0.11 0.48 1.23 -0.69 0.00 0.00 178.15 179.89 2kmc h GLY 40 N 0.62 0.98 1.31 5.37 0.00 -1.48 0.31 103.07 110.18 2kmc h GLY 40 Ca 0.51 -0.31 0.00 0.00 0.00 0.00 0.00 47.33 47.53 2kmc h GLY 40 CO -0.40 0.23 -0.08 0.61 0.00 0.00 0.00 176.54 176.90 2kmc n GLY 41 N -1.44 -1.17 0.10 4.60 0.00 -0.03 -2.65 105.19 104.61 2kmc n GLY 41 Ca 0.11 -0.20 -0.21 0.00 0.00 0.00 0.00 46.02 45.71 2kmc n GLY 41 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 2kmc n VAL 42 N -1.19 1.53 -0.05 1.61 0.31 -0.02 -3.71 118.33 116.80 2kmc n VAL 42 Ca 0.13 -0.02 0.03 0.00 -0.01 0.00 0.00 64.34 64.47 2kmc n VAL 42 Cb 0.28 -2.06 0.39 0.00 -0.91 0.00 0.00 33.84 31.53 2kmc n VAL 42 CO 0.00 0.00 0.00 0.24 -1.32 0.00 0.00 176.83 175.75 2kmc h MET 43 N -1.00 0.64 -0.72 5.55 2.86 -1.28 -0.01 114.93 120.96 2kmc h MET 43 Ca -0.34 -0.04 -0.04 0.00 -2.06 0.00 0.00 59.70 57.22 2kmc h MET 43 Cb 1.26 -0.14 -0.03 0.00 0.06 0.00 0.00 31.60 32.75 2kmc h MET 43 CO -0.21 0.42 0.28 1.25 1.06 0.00 0.00 176.91 179.72 2kmc h LEU 44 N 0.66 0.99 -1.48 1.22 7.12 -1.69 -2.38 115.31 119.76 2kmc h LEU 44 Ca 0.19 -0.15 -0.06 0.00 0.13 0.00 0.00 57.88 57.99 2kmc h LEU 44 Cb -0.05 -0.26 -0.01 0.00 -0.53 0.00 0.00 40.66 39.81 2kmc h LEU 44 CO -0.04 0.89 -0.26 0.11 -0.13 0.00 0.00 178.44 179.00 2kmc h LYS 45 N 1.05 0.00 0.24 1.25 1.57 -1.09 0.14 116.57 119.73 2kmc h LYS 45 Ca 0.24 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 59.01 2kmc h LYS 45 Cb 0.21 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.53 2kmc h LYS 45 CO -0.02 0.26 -0.11 -0.07 -0.57 0.00 0.00 179.45 178.94 2kmc h LEU 46 N 0.00 -0.27 -0.61 2.94 -0.00 -0.96 0.31 115.31 116.71 2kmc h LEU 46 Ca -0.00 -0.00 -0.10 0.00 -0.00 0.00 0.00 57.88 57.78 2kmc h LEU 46 Cb 0.52 0.07 -0.02 0.00 -0.00 0.00 0.00 40.66 41.23 2kmc h LEU 46 CO 0.03 -0.18 -0.03 0.58 -0.00 0.00 0.00 178.44 178.85 2kmc h VAL 47 N -0.33 1.27 -0.60 1.22 2.07 -1.36 -1.48 116.25 117.05 2kmc h VAL 47 Ca -0.03 -1.18 -0.01 0.00 0.82 0.00 0.00 66.70 66.29 2kmc h VAL 47 Cb 0.25 0.83 -0.03 0.00 -1.52 0.00 0.00 31.29 30.83 2kmc h VAL 47 CO 0.05 0.43 0.33 -0.08 0.02 0.00 0.00 177.57 178.32 2kmc h GLU 48 N 0.97 0.83 -0.01 1.57 4.57 -0.58 0.42 114.58 122.33 2kmc h GLU 48 Ca 0.17 -0.09 -0.00 0.00 -1.18 0.00 0.00 59.36 58.25 2kmc h GLU 48 Cb 0.59 -0.16 -0.00 0.00 -0.16 0.00 0.00 28.75 29.02 2kmc h GLU 48 CO 0.04 0.62 -0.00 0.37 -1.18 0.00 0.00 179.01 178.85 2kmc h GLN 49 N 0.81 0.03 -0.01 1.92 5.75 -0.24 -3.34 115.11 120.04 2kmc h GLN 49 Ca 0.21 -0.01 -0.04 0.00 -0.15 0.00 0.00 58.65 58.66 2kmc h GLN 49 Cb 0.03 -0.00 0.00 0.00 1.07 0.00 0.00 27.48 28.58 2kmc h GLN 49 CO -0.03 0.41 -0.17 0.52 -2.65 0.00 0.00 178.83 176.91 2kmc h MET 50 N -0.35 0.12 -5.60 1.69 2.86 -1.21 -3.49 114.93 108.94 2kmc h MET 50 Ca 0.00 -0.12 -0.09 0.00 -2.06 0.00 0.00 59.70 57.43 2kmc h MET 50 Cb 0.40 0.03 0.00 0.00 0.06 0.00 0.00 31.60 32.10 2kmc h MET 50 CO 0.00 0.86 -0.74 -1.71 1.06 0.00 0.00 176.91 176.39 2kmc n ASN 51 N -4.58 -7.36 -4.00 1.22 5.15 0.15 -5.04 115.26 100.81 2kmc n ASN 51 Ca -0.09 0.47 -0.23 0.00 -0.60 0.00 0.00 54.58 54.12 2kmc n ASN 51 Cb 0.46 -4.39 -0.16 0.00 -0.53 0.00 0.00 39.78 35.15 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 -2.18 1.00 -0.79 -1.44 1.01 -1.26 -5.08 121.20 112.45 2kmc s ILE 52 Ca 0.25 -0.40 -0.25 0.00 0.00 0.00 0.00 60.65 60.24 2kmc s ILE 52 Cb -0.05 -0.92 -0.02 0.00 0.01 0.00 0.00 42.46 41.48 2kmc s ILE 52 CO 0.77 0.32 1.77 0.00 0.00 0.00 0.00 174.94 177.80 2kmc s ALA 53 N 0.69 2.12 0.18 9.38 0.00 -1.26 -4.90 121.76 127.97 2kmc s ALA 53 Ca -0.14 -1.27 0.04 0.00 0.00 0.00 0.00 51.96 50.59 2kmc s ALA 53 Cb -0.15 -4.42 -0.01 0.00 0.00 0.00 0.00 23.12 18.53 2kmc s ALA 53 CO 0.03 -4.13 0.14 1.04 0.00 0.00 0.00 175.76 172.83 2kmc n GLN 54 N 9.05 0.28 -3.18 0.00 6.02 -1.26 -5.11 117.38 123.17 2kmc n GLN 54 Ca 0.27 -1.74 -0.43 0.00 -0.01 0.00 0.00 57.00 55.10 2kmc n GLN 54 Cb 0.50 1.36 -0.07 0.00 1.02 0.00 0.00 30.24 33.04 2kmc n GLN 54 CO 0.00 0.00 0.00 0.34 -1.01 0.00 0.00 177.06 176.39 2kmc s ASP 55 N -2.22 6.27 -0.50 1.08 -1.08 -1.26 -4.92 116.67 114.03 2kmc s ASP 55 Ca 0.19 -0.54 0.03 0.00 -0.52 0.00 0.00 52.55 51.71 2kmc s ASP 55 Cb 0.01 -2.28 0.44 0.00 -1.46 0.00 0.00 42.92 39.62 2kmc s ASP 55 CO 0.14 -0.74 1.53 0.79 0.52 0.00 0.00 175.17 177.41 2kmc n TRP 56 N 6.04 3.04 0.03 -5.34 7.02 -1.26 -4.76 117.44 122.21 2kmc n TRP 56 Ca -0.04 -2.63 -0.13 0.00 -1.02 0.00 0.00 57.50 53.68 2kmc n TRP 56 Cb 0.47 -0.72 -0.09 0.00 -2.42 0.00 0.00 31.31 28.55 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 2.31 -0.07 -3.16 -0.99 0.02 -2.04 -3.41 113.55 106.21 2kmc h SER 57 Ca 0.45 -0.35 -0.57 0.00 -0.84 0.00 0.00 61.79 60.48 2kmc h SER 57 Cb 1.02 0.02 -0.40 0.00 0.14 0.00 0.00 62.40 63.17 2kmc h SER 57 CO 1.11 0.33 -0.76 1.51 -1.14 0.00 0.00 176.83 177.87 2kmc s ASP 58 N -5.50 3.81 0.15 3.07 -4.77 -1.26 -5.11 116.67 107.06 2kmc s ASP 58 Ca -0.15 -1.46 0.06 0.00 -3.30 0.00 0.00 52.55 47.69 2kmc s ASP 58 Cb 0.02 -0.79 -0.04 0.00 -1.09 0.00 0.00 42.92 41.02 2kmc s ASP 58 CO 0.64 -0.39 -0.13 -0.72 0.70 0.00 0.00 175.17 175.27 2kmc s TYR 59 N 1.69 1.43 0.21 2.11 -0.85 -1.26 -1.12 117.35 119.55 2kmc s TYR 59 Ca 0.07 -0.63 -0.18 0.00 -0.52 0.00 0.00 57.07 55.81 2kmc s TYR 59 Cb -0.17 -0.72 0.03 0.00 0.38 0.00 0.00 41.96 41.48 2kmc s TYR 59 CO -0.23 0.18 0.56 0.00 -1.52 0.00 0.00 175.55 174.53 2kmc s ALA 60 N -2.75 -1.01 0.01 9.51 0.00 -1.05 -4.73 121.76 121.74 2kmc s ALA 60 Ca 0.15 -0.20 -0.20 0.00 0.00 0.00 0.00 51.96 51.71 2kmc s ALA 60 Cb -0.01 0.87 -0.06 0.00 0.00 0.00 0.00 23.12 23.92 2kmc s ALA 60 CO 0.03 -0.84 0.58 -1.17 0.00 0.00 0.00 175.76 174.36 2kmc s LEU 61 N -2.88 4.44 -0.29 0.00 2.96 -1.26 -2.59 118.68 119.07 2kmc s LEU 61 Ca 0.09 1.16 -0.03 0.00 -0.22 0.00 0.00 54.13 55.13 2kmc s LEU 61 Cb -0.02 -2.89 0.03 0.00 0.50 0.00 0.00 46.19 43.81 2kmc s LEU 61 CO -0.02 0.14 0.01 0.86 -1.32 0.00 0.00 176.35 176.02 2kmc s TRP 62 N -0.38 3.18 -0.48 5.38 -0.11 0.20 0.46 118.94 127.19 2kmc s TRP 62 Ca 0.30 -1.56 -0.27 0.00 1.22 0.00 0.00 56.10 55.79 2kmc s TRP 62 Cb -0.18 -2.14 0.03 0.00 -1.50 0.00 0.00 33.47 29.68 2kmc s TRP 62 CO 0.17 -0.73 1.04 -0.46 -4.62 0.00 0.00 176.95 172.35 2kmc s TRP 63 N 1.34 2.84 0.22 5.86 -0.11 -0.18 0.38 118.94 129.29 2kmc s TRP 63 Ca -0.02 0.50 -0.03 0.00 1.22 0.00 0.00 56.10 57.77 2kmc s TRP 63 Cb -0.18 -4.23 0.21 0.00 -1.50 0.00 0.00 33.47 27.77 2kmc s TRP 63 CO -0.01 -1.23 1.63 1.49 -4.62 0.00 0.00 176.95 174.21 2kmc h GLU 64 N 9.20 0.72 -0.13 5.86 4.81 -1.48 0.34 114.58 133.90 2kmc h GLU 64 Ca -0.24 -0.30 -0.09 0.00 -0.13 0.00 0.00 59.36 58.60 2kmc h GLU 64 Cb 1.07 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 30.41 2kmc h GLU 64 CO 1.09 0.89 -0.33 1.96 -0.73 0.00 0.00 179.01 181.89 2kmc h GLN 65 N 0.62 0.26 0.00 1.92 4.20 -1.91 -2.99 115.11 117.20 2kmc h GLN 65 Ca 0.08 -0.10 0.00 0.00 0.06 0.00 0.00 58.65 58.69 2kmc h GLN 65 Cb 0.75 -0.01 0.00 0.00 0.30 0.00 0.00 27.48 28.52 2kmc h GLN 65 CO 0.06 0.57 -1.42 1.63 -0.67 0.00 0.00 178.83 179.00 2kmc n LYS 66 N -4.09 0.37 -3.40 1.46 4.76 -1.06 -5.00 118.16 111.19 2kmc n LYS 66 Ca -0.01 -0.08 -0.16 0.00 -2.87 0.00 0.00 58.31 55.19 2kmc n LYS 66 Cb 0.42 -1.54 0.03 0.00 -1.84 0.00 0.00 35.03 32.10 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 -1.97 -1.49 -3.79 1.97 1.74 0.12 -5.02 116.66 108.21 2kmc n ARG 67 Ca 0.00 0.95 -0.13 0.00 -0.77 0.00 0.00 57.85 57.90 2kmc n ARG 67 Cb 0.46 -4.71 -0.10 0.00 -1.02 0.00 0.00 32.46 27.10 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 -0.97 3.29 -0.57 0.00 0.52 -1.26 -1.02 118.94 118.94 2kmc s TRP 69 Ca -0.10 0.34 -0.28 0.00 0.02 0.00 0.00 56.10 56.08 2kmc s TRP 69 Cb -0.05 -2.43 0.01 0.00 -1.15 0.00 0.00 33.47 29.85 2kmc s TRP 69 CO 0.03 -0.07 1.52 -0.51 0.02 0.00 0.00 176.95 177.93 2kmc s LEU 70 N 1.52 3.37 0.00 2.99 2.01 0.17 -4.72 118.68 124.03 2kmc s LEU 70 Ca 0.12 0.31 0.13 0.00 0.01 0.00 0.00 54.13 54.70 2kmc s LEU 70 Cb -0.15 -2.95 -0.12 0.00 0.01 0.00 0.00 46.19 42.98 2kmc s LEU 70 CO 0.08 -1.85 0.57 0.18 1.01 0.00 0.00 176.35 176.34 2kmc n LEU 71 N 10.21 0.69 -3.40 1.79 4.77 -1.26 -4.02 117.00 125.78 2kmc n LEU 71 Ca 0.14 -0.53 -0.38 0.00 -0.03 0.00 0.00 56.01 55.21 2kmc n LEU 71 Cb 0.50 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.56 2kmc n LEU 71 CO 0.71 0.16 3.12 0.29 -1.33 0.00 0.00 177.39 180.34 2kmc n LYS 72 N -1.18 3.30 0.23 3.23 5.02 -1.26 -4.64 118.16 122.85 2kmc n LYS 72 Ca 0.03 -2.20 0.10 0.00 -2.02 0.00 0.00 58.31 54.22 2kmc n LYS 72 Cb 0.21 -2.88 0.52 0.00 -0.02 0.00 0.00 35.03 32.87 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 3.31 0.61 0.00 -0.18 1.35 -1.95 -1.47 112.91 114.58 2kmc h THR 73 Ca 0.76 -1.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.62 2kmc h THR 73 Cb 0.36 1.66 0.00 0.00 -1.73 0.00 0.00 68.15 68.44 2kmc h THR 73 CO 1.78 0.21 0.00 1.41 -0.25 0.00 0.00 175.52 178.67 2kmc n HIS 74 N -3.49 0.73 -3.19 4.73 8.25 -1.26 -1.33 115.22 119.66 2kmc n HIS 74 Ca -0.01 0.21 -0.32 0.00 -0.26 0.00 0.00 57.72 57.34 2kmc n HIS 74 Cb 0.38 -0.85 -0.06 0.00 1.12 0.00 0.00 29.99 30.58 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 -3.08 3.38 0.65 4.41 0.52 -0.55 -4.83 118.94 119.44 2kmc s TRP 75 Ca 0.11 1.15 -0.03 0.00 0.02 0.00 0.00 56.10 57.35 2kmc s TRP 75 Cb 0.14 -2.48 0.06 0.00 -1.15 0.00 0.00 33.47 30.04 2kmc s TRP 75 CO 0.58 0.13 0.92 0.95 0.02 0.00 0.00 176.95 179.56 2kmc s THR 76 N -1.95 2.41 0.17 2.01 -4.23 -1.26 -0.52 115.64 112.28 2kmc s THR 76 Ca 0.53 -0.45 -0.14 0.00 -1.18 0.00 0.00 61.69 60.45 2kmc s THR 76 Cb -0.10 -2.97 0.07 0.00 1.34 0.00 0.00 72.50 70.84 2kmc s THR 76 CO 0.18 0.00 1.76 -0.07 -0.54 0.00 0.00 174.62 175.96 2kmc h LEU 77 N -0.35 0.25 -0.75 4.79 4.07 -0.64 0.11 115.31 122.79 2kmc h LEU 77 Ca -0.43 0.04 -0.13 0.00 0.08 0.00 0.00 57.88 57.44 2kmc h LEU 77 Cb 1.30 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 43.03 2kmc h LEU 77 CO 0.55 0.18 -0.55 -0.78 -1.08 0.00 0.00 178.44 176.76 2kmc h ASP 78 N 0.39 0.23 0.02 -0.43 3.58 -1.20 0.22 116.42 119.24 2kmc h ASP 78 Ca 0.21 -0.12 -0.13 0.00 0.42 0.00 0.00 57.03 57.41 2kmc h ASP 78 Cb 0.18 -0.07 -0.01 0.00 1.72 0.00 0.00 39.33 41.15 2kmc h ASP 78 CO -0.19 0.74 -0.42 0.50 -2.88 0.00 0.00 179.24 176.99 2kmc h LYS 79 N 0.16 0.49 0.00 0.28 1.63 -1.64 -2.77 116.57 114.73 2kmc h LYS 79 Ca 0.00 -0.25 -0.08 0.00 -0.85 0.00 0.00 60.65 59.46 2kmc h LYS 79 Cb 1.02 0.01 -0.01 0.00 -0.60 0.00 0.00 32.23 32.64 2kmc h LYS 79 CO 0.08 0.83 -0.53 0.00 -3.45 0.00 0.00 179.45 176.38 2kmc n GLY 81 N 1.22 0.69 3.46 0.00 0.00 0.61 -5.04 105.19 106.13 2kmc n GLY 81 Ca 0.01 -0.47 -0.43 0.00 0.00 0.00 0.00 46.02 45.13 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 5.19 0.01 1.61 0.11 -0.25 -4.99 120.40 120.07 2kmc s VAL 82 Ca 0.00 -0.63 0.00 0.00 -2.93 0.00 0.00 61.98 58.42 2kmc s VAL 82 Cb 0.00 -4.01 0.00 0.00 -1.53 0.00 0.00 36.38 30.85 2kmc s VAL 82 CO 0.00 -0.40 0.01 0.00 -3.33 0.00 0.00 175.10 171.37 2kmc n GLN 83 N 5.33 0.99 0.00 1.54 1.13 -1.26 -4.55 117.38 120.56 2kmc n GLN 83 Ca -0.10 -0.03 0.11 0.00 -1.94 0.00 0.00 57.00 55.04 2kmc n GLN 83 Cb 0.47 -0.00 0.57 0.00 0.11 0.00 0.00 30.24 31.38 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 -2.99 2.16 0.61 -1.58 0.00 -1.26 -2.24 120.51 115.20 2kmc n ALA 84 Ca -0.00 -0.11 0.12 0.00 0.00 0.00 0.00 53.44 53.45 2kmc n ALA 84 Cb 0.01 -1.35 0.25 0.00 0.00 0.00 0.00 19.45 18.36 2kmc n ALA 84 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 2kmc n ASP 85 N -1.22 0.72 -4.75 0.00 8.00 -1.26 -4.83 116.55 113.21 2kmc n ASP 85 Ca 0.12 0.25 -0.40 0.00 0.71 0.00 0.00 54.79 55.47 2kmc n ASP 85 Cb 0.15 -0.14 -0.05 0.00 -0.02 0.00 0.00 41.12 41.06 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 -3.14 3.36 -0.41 2.24 0.00 -0.95 -5.00 121.76 117.85 2kmc s ALA 86 Ca 0.08 0.37 -0.29 0.00 0.00 0.00 0.00 51.96 52.12 2kmc s ALA 86 Cb 0.13 -3.05 0.00 0.00 0.00 0.00 0.00 23.12 20.20 2kmc s ALA 86 CO 0.68 0.09 1.50 -0.80 0.00 0.00 0.00 175.76 177.23 2kmc s ASN 87 N -0.26 6.21 -0.11 0.00 -0.87 -1.26 -4.90 114.94 113.75 2kmc s ASN 87 Ca 0.40 0.88 0.03 0.00 -1.57 0.00 0.00 52.86 52.59 2kmc s ASN 87 Cb -0.22 -2.54 -0.00 0.00 -0.02 0.00 0.00 41.25 38.47 2kmc s ASN 87 CO 0.25 -1.53 -0.21 -0.22 -2.57 0.00 0.00 177.10 172.83 2kmc s LEU 88 N 5.85 2.28 0.16 0.60 2.96 -1.26 -1.24 118.68 128.04 2kmc s LEU 88 Ca 0.65 -0.49 0.09 0.00 -0.22 0.00 0.00 54.13 54.16 2kmc s LEU 88 Cb -0.15 -1.47 -0.04 0.00 0.50 0.00 0.00 46.19 45.02 2kmc s LEU 88 CO 0.32 0.16 -0.12 -0.22 -1.32 0.00 0.00 176.35 175.17 2kmc s LEU 89 N 0.35 2.90 -0.20 -0.68 2.96 0.16 -0.83 118.68 123.34 2kmc s LEU 89 Ca -0.16 -0.57 -0.01 0.00 -0.22 0.00 0.00 54.13 53.17 2kmc s LEU 89 Cb -0.17 -1.63 0.05 0.00 0.50 0.00 0.00 46.19 44.94 2kmc s LEU 89 CO 0.08 0.13 -0.02 0.12 -1.32 0.00 0.00 176.35 175.34 2kmc s PHE 90 N -1.53 1.71 -0.00 5.38 5.36 0.20 0.62 117.98 129.72 2kmc s PHE 90 Ca 0.23 -1.25 -0.01 0.00 -0.96 0.00 0.00 56.93 54.94 2kmc s PHE 90 Cb -0.09 -1.30 -0.00 0.00 -0.34 0.00 0.00 43.02 41.28 2kmc s PHE 90 CO 0.14 -0.67 0.02 -0.08 -1.46 0.00 0.00 175.22 173.17 2kmc s THR 91 N 1.63 0.03 0.23 0.12 -1.32 -1.07 0.70 115.64 115.96 2kmc s THR 91 Ca -0.02 -0.29 -0.31 0.00 -1.21 0.00 0.00 61.69 59.86 2kmc s THR 91 Cb -0.17 -0.13 -0.11 0.00 -1.51 0.00 0.00 72.50 70.58 2kmc s THR 91 CO -0.07 -0.16 1.57 -2.84 -2.21 0.00 0.00 174.62 170.91 2kmc s PRO 92 N -0.46 4.19 -0.05 7.08 0.02 -1.26 -2.53 135.00 141.99 2kmc s PRO 92 Ca -0.05 2.45 0.03 0.00 0.02 0.00 0.00 61.00 63.44 2kmc s PRO 92 Cb -0.03 -3.09 0.16 0.00 0.02 0.00 0.00 34.50 31.55 2kmc s PRO 92 CO -0.00 -0.59 0.77 0.00 -0.33 0.00 0.00 177.00 176.85 2kmc n GLN 93 N 3.10 1.72 -1.67 5.54 10.64 -0.27 -4.86 117.38 131.58 2kmc n GLN 93 Ca 0.11 -0.61 -0.42 0.00 -1.83 0.00 0.00 57.00 54.25 2kmc n GLN 93 Cb 0.38 -1.62 -0.03 0.00 -0.86 0.00 0.00 30.24 28.11 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 0.13 2.55 -4.37 2.61 -0.00 -1.19 -4.96 115.22 109.98 2kmc n HIS 94 Ca 0.06 -0.34 -0.34 0.00 0.46 0.00 0.00 57.72 57.55 2kmc n HIS 94 Cb 0.46 -2.80 -0.10 0.00 -0.12 0.00 0.00 29.99 27.43 2kmc n HIS 94 CO 0.00 0.00 0.00 -1.59 0.46 0.00 0.00 176.34 175.21 2kmc s LYS 95 N 4.13 3.28 0.00 1.57 0.00 -1.26 -5.17 119.74 122.28 2kmc s LYS 95 Ca 0.88 -0.45 0.15 0.00 0.00 0.00 0.00 55.97 56.55 2kmc s LYS 95 Cb -0.44 -2.86 0.12 0.00 0.00 0.00 0.00 37.83 34.65 2kmc s LYS 95 CO 0.41 0.51 0.97 -0.12 0.00 0.00 0.00 175.35 177.12