#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 4.42 -3.71 -0.61 0.13 -1.26 -4.92 119.36 113.41 2kmc n ILE -4 Ca 0.00 -4.84 -0.14 0.00 -1.10 0.00 0.00 62.75 56.67 2kmc n ILE -4 Cb 0.00 -2.42 -0.08 0.00 -0.84 0.00 0.00 39.64 36.30 2kmc n ILE -4 CO 0.00 0.00 0.00 1.51 2.80 0.00 0.00 176.55 180.86 2kmc s ASP -3 N 1.65 -0.28 0.04 9.51 -4.77 -1.26 -5.13 116.67 116.43 2kmc s ASP -3 Ca 0.39 0.19 -0.30 0.00 -3.30 0.00 0.00 52.55 49.53 2kmc s ASP -3 Cb 0.00 0.36 -0.08 0.00 -1.09 0.00 0.00 42.92 42.12 2kmc s ASP -3 CO 0.00 -0.49 1.72 -2.84 0.70 0.00 0.00 175.17 174.25 2kmc s PRO -2 N -1.39 4.18 -0.15 2.11 0.02 -1.26 -4.90 135.00 133.61 2kmc s PRO -2 Ca -0.12 2.36 -0.29 0.00 0.02 0.00 0.00 61.00 62.96 2kmc s PRO -2 Cb -0.04 -3.79 -0.07 0.00 0.02 0.00 0.00 34.50 30.62 2kmc s PRO -2 CO 0.05 -0.81 2.14 1.97 -0.33 0.00 0.00 177.00 180.02 2kmc n PHE -1 N 6.30 2.11 0.09 6.54 -1.74 -1.26 -4.83 117.46 124.67 2kmc n PHE -1 Ca 0.17 -0.16 0.01 0.00 -0.56 0.00 0.00 57.45 56.91 2kmc n PHE -1 Cb 0.41 -2.73 -0.02 0.00 1.52 0.00 0.00 39.48 38.65 2kmc n PHE -1 CO 0.00 0.00 0.00 1.15 -0.56 0.00 0.00 176.76 177.35 2kmc h THR 0 N 6.64 0.77 -5.07 1.97 2.02 -2.05 -3.49 112.91 113.70 2kmc h THR 0 Ca -0.43 -2.19 0.00 0.00 0.77 0.00 0.00 66.41 64.56 2kmc h THR 0 Cb 1.25 2.29 0.00 0.00 -1.74 0.00 0.00 68.15 69.95 2kmc h THR 0 CO 0.96 0.44 -0.49 0.23 0.37 0.00 0.00 175.52 177.03 2kmc n MET 1 N -3.10 -2.25 -3.00 6.66 2.81 -1.26 -4.99 117.12 111.99 2kmc n MET 1 Ca -0.02 2.03 -0.37 0.00 -1.81 0.00 0.00 57.70 57.52 2kmc n MET 1 Cb 0.78 -5.30 -0.06 0.00 -0.71 0.00 0.00 33.22 27.94 2kmc n MET 1 CO 0.00 0.00 0.00 -0.48 1.51 0.00 0.00 175.97 177.00 2kmc s LEU 2 N -2.40 4.42 0.23 4.03 2.34 -1.26 -4.85 118.68 121.19 2kmc s LEU 2 Ca 0.21 1.57 0.00 0.00 0.06 0.00 0.00 54.13 55.97 2kmc s LEU 2 Cb -0.06 -3.58 0.00 0.00 -0.56 0.00 0.00 46.19 42.00 2kmc s LEU 2 CO 0.70 0.07 0.00 -1.20 -1.06 0.00 0.00 176.35 174.86 2kmc n SER 3 N 0.97 -3.56 -4.56 1.48 7.64 -1.26 -4.71 113.62 109.61 2kmc n SER 3 Ca -0.03 0.66 -0.40 0.00 1.01 0.00 0.00 58.87 60.12 2kmc n SER 3 Cb 0.50 -1.38 -0.03 0.00 -1.01 0.00 0.00 64.21 62.29 2kmc n SER 3 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 2kmc s SER 4 N -3.51 6.39 -0.46 6.43 0.01 -1.26 -4.76 113.70 116.54 2kmc s SER 4 Ca 0.00 -1.45 0.07 0.00 1.31 0.00 0.00 55.95 55.88 2kmc s SER 4 Cb 0.00 -2.57 0.25 0.00 0.21 0.00 0.00 66.02 63.91 2kmc s SER 4 CO 0.00 -1.61 0.79 0.61 0.41 0.00 0.00 173.24 173.44 2kmc n GLY 5 N 6.78 0.99 3.59 3.44 0.00 -1.26 -5.12 105.19 113.60 2kmc n GLY 5 Ca 0.35 -0.41 -0.33 0.00 0.00 0.00 0.00 46.02 45.62 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 -1.54 4.65 0.00 1.61 2.15 -1.26 -5.01 116.67 117.27 2kmc s ASP 6 Ca 0.33 -0.06 0.00 0.00 0.43 0.00 0.00 52.55 53.25 2kmc s ASP 6 Cb 0.22 -1.14 0.00 0.00 -0.30 0.00 0.00 42.92 41.70 2kmc s ASP 6 CO -0.19 0.33 0.66 0.18 -0.17 0.00 0.00 175.17 175.99 2kmc n LEU 7 N 1.98 0.72 0.00 -1.34 4.77 -1.26 -4.64 117.00 117.23 2kmc n LEU 7 Ca -0.17 -0.72 0.00 0.00 -0.03 0.00 0.00 56.01 55.09 2kmc n LEU 7 Cb 0.53 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.62 2kmc n LEU 7 CO 0.28 0.18 -0.31 1.07 -1.33 0.00 0.00 177.39 177.28 2kmc n THR 8 N -0.18 0.00 -0.10 -5.08 5.66 -1.22 -4.53 114.28 108.83 2kmc n THR 8 Ca 0.00 0.00 -0.18 0.00 -3.05 0.00 0.00 64.05 60.82 2kmc n THR 8 Cb 0.40 -0.17 -0.08 0.00 -1.55 0.00 0.00 70.33 68.93 2kmc n THR 8 CO 0.00 0.00 0.00 -1.20 -3.05 0.00 0.00 175.07 170.82 2kmc n SER 9 N -1.20 1.90 -1.56 1.09 7.64 -1.26 -4.53 113.62 115.71 2kmc n SER 9 Ca 0.00 0.09 0.08 0.00 1.01 0.00 0.00 58.87 60.05 2kmc n SER 9 Cb 0.16 -0.46 0.35 0.00 -1.01 0.00 0.00 64.21 63.26 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 -3.52 3.40 -3.66 -0.43 0.00 -1.26 -4.83 120.51 110.20 2kmc n ALA 10 Ca -0.36 -1.87 -0.08 0.00 0.00 0.00 0.00 53.44 51.13 2kmc n ALA 10 Cb 0.81 -0.98 -0.09 0.00 0.00 0.00 0.00 19.45 19.19 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 -1.06 -0.46 0.09 0.00 0.01 -1.26 -3.31 113.70 107.71 2kmc s SER 11 Ca 0.50 1.08 -0.11 0.00 1.31 0.00 0.00 55.95 58.73 2kmc s SER 11 Cb 0.36 1.37 0.01 0.00 0.21 0.00 0.00 66.02 67.97 2kmc s SER 11 CO 0.17 -0.22 0.25 -1.66 0.41 0.00 0.00 173.24 172.19 2kmc s TRP 12 N 2.37 0.04 -0.19 2.43 1.48 0.16 -3.46 118.94 121.76 2kmc s TRP 12 Ca -0.04 -0.41 -0.14 0.00 -1.06 0.00 0.00 56.10 54.45 2kmc s TRP 12 Cb -0.11 0.03 -0.04 0.00 -1.16 0.00 0.00 33.47 32.19 2kmc s TRP 12 CO -0.14 -0.57 0.31 -1.83 -4.06 0.00 0.00 176.95 170.65 2kmc s GLU 13 N -3.69 4.19 -0.10 3.25 -1.05 -1.26 -0.90 118.70 119.14 2kmc s GLU 13 Ca 0.03 0.06 0.01 0.00 -0.15 0.00 0.00 54.97 54.92 2kmc s GLU 13 Cb 0.03 -3.49 -0.02 0.00 -0.44 0.00 0.00 34.13 30.21 2kmc s GLU 13 CO -0.10 0.10 -0.11 -1.17 0.95 0.00 0.00 175.26 174.92 2kmc s LEU 14 N 0.91 2.86 -0.27 1.83 2.96 0.12 -4.82 118.68 122.27 2kmc s LEU 14 Ca 0.16 -0.21 -0.13 0.00 -0.22 0.00 0.00 54.13 53.73 2kmc s LEU 14 Cb -0.14 -1.63 -0.04 0.00 0.50 0.00 0.00 46.19 44.88 2kmc s LEU 14 CO 0.05 0.25 0.27 0.54 -1.32 0.00 0.00 176.35 176.15 2kmc s VAL 15 N -0.17 5.25 -0.14 1.68 0.11 -1.26 -0.42 120.40 125.46 2kmc s VAL 15 Ca 0.00 0.36 -0.00 0.00 -2.93 0.00 0.00 61.98 59.42 2kmc s VAL 15 Cb -0.13 -3.61 -0.01 0.00 -1.53 0.00 0.00 36.38 31.10 2kmc s VAL 15 CO 0.03 0.22 -0.14 -0.69 -3.33 0.00 0.00 175.10 171.19 2kmc s VAL 16 N 1.82 2.95 -0.27 2.04 1.01 0.33 -4.04 120.40 124.23 2kmc s VAL 16 Ca 0.11 -0.69 -0.20 0.00 0.00 0.00 0.00 61.98 61.20 2kmc s VAL 16 Cb -0.16 -2.24 -0.02 0.00 0.00 0.00 0.00 36.38 33.97 2kmc s VAL 16 CO 0.10 0.52 0.59 -0.13 0.00 0.00 0.00 175.10 176.18 2kmc s ARG 17 N 0.47 4.02 -0.23 2.72 0.52 0.37 -0.63 118.95 126.19 2kmc s ARG 17 Ca -0.10 0.38 -0.09 0.00 -0.52 0.00 0.00 55.73 55.41 2kmc s ARG 17 Cb -0.16 -3.68 -0.04 0.00 0.52 0.00 0.00 34.95 31.59 2kmc s ARG 17 CO 0.05 -0.45 0.11 0.08 0.02 0.00 0.00 175.30 175.10 2kmc s VAL 18 N 2.48 4.87 -0.16 3.52 1.01 0.11 0.55 120.40 132.79 2kmc s VAL 18 Ca 0.24 0.01 -0.12 0.00 0.00 0.00 0.00 61.98 62.11 2kmc s VAL 18 Cb -0.15 -3.26 -0.05 0.00 0.00 0.00 0.00 36.38 32.92 2kmc s VAL 18 CO 0.10 0.37 0.23 -0.62 0.00 0.00 0.00 175.10 175.18 2kmc s ASP 19 N 1.07 6.39 -0.18 3.32 2.15 -0.32 -1.40 116.67 127.69 2kmc s ASP 19 Ca 0.05 0.45 -0.06 0.00 0.43 0.00 0.00 52.55 53.43 2kmc s ASP 19 Cb -0.14 -2.14 -0.03 0.00 -0.30 0.00 0.00 42.92 40.30 2kmc s ASP 19 CO 0.04 0.18 0.01 -1.00 -0.17 0.00 0.00 175.17 174.23 2kmc s HIS 20 N 0.13 3.12 -0.71 -5.34 3.76 -1.26 -4.55 115.29 110.43 2kmc s HIS 20 Ca 0.14 -0.18 -0.26 0.00 -0.15 0.00 0.00 55.06 54.61 2kmc s HIS 20 Cb -0.12 -2.04 -0.04 0.00 1.11 0.00 0.00 32.58 31.49 2kmc s HIS 20 CO 0.03 -0.01 1.96 0.00 -0.85 0.00 0.00 174.74 175.87 2kmc s ALA 21 N 0.53 1.88 0.00 -1.40 0.00 -1.26 -2.72 121.76 118.79 2kmc s ALA 21 Ca -0.00 -0.91 0.00 0.00 0.00 0.00 0.00 51.96 51.05 2kmc s ALA 21 Cb -0.14 -4.41 0.00 0.00 0.00 0.00 0.00 23.12 18.57 2kmc s ALA 21 CO 0.02 -4.37 0.00 -1.71 0.00 0.00 0.00 175.76 169.70 2kmc n ASN 22 N 13.71 0.00 0.00 0.00 5.15 -1.26 -4.96 115.26 127.90 2kmc n ASN 22 Ca 0.30 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 54.28 2kmc n ASN 22 Cb 0.50 0.00 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 0.00 1.78 2.58 8.20 0.00 -1.10 -5.15 105.19 111.50 2kmc n GLY 23 Ca 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.86 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 0.05 -1.81 1.61 -0.58 -1.22 -5.07 120.64 113.62 2kmc n GLU 24 Ca 0.00 -1.77 -0.10 0.00 -0.42 0.00 0.00 57.16 54.87 2kmc n GLU 24 Cb 0.00 -0.48 0.04 0.00 -0.57 0.00 0.00 31.44 30.43 2kmc n GLU 24 CO 0.00 0.00 0.00 1.04 -0.48 0.00 0.00 177.13 177.69 2kmc n GLN 25 N -2.28 0.62 -2.75 3.49 1.13 -1.26 -4.58 117.38 111.75 2kmc n GLN 25 Ca 0.11 -1.43 -0.42 0.00 -1.94 0.00 0.00 57.00 53.31 2kmc n GLN 25 Cb 0.39 -0.19 -0.04 0.00 0.11 0.00 0.00 30.24 30.52 2kmc n GLN 25 CO 0.00 0.00 0.00 -0.65 -1.44 0.00 0.00 177.06 174.97 2kmc s GLN 26 N -3.41 3.21 -0.43 -1.09 -1.52 -1.26 -4.29 119.66 110.86 2kmc s GLN 26 Ca 0.30 -0.47 -0.29 0.00 -1.95 0.00 0.00 55.36 52.95 2kmc s GLN 26 Cb -0.02 -4.16 0.02 0.00 -0.22 0.00 0.00 33.01 28.63 2kmc s GLN 26 CO 0.19 -1.84 1.21 0.99 -0.25 0.00 0.00 175.29 175.60 2kmc s THR 27 N 4.59 4.17 -0.52 -0.19 2.01 -0.49 -4.77 115.64 120.43 2kmc s THR 27 Ca 0.29 1.22 -0.16 0.00 0.31 0.00 0.00 61.69 63.35 2kmc s THR 27 Cb -0.13 -4.45 0.10 0.00 0.01 0.00 0.00 72.50 68.04 2kmc s THR 27 CO 0.14 -0.84 0.48 -1.61 -0.69 0.00 0.00 174.62 172.11 2kmc s GLU 28 N 4.44 3.00 -0.05 4.92 2.02 -1.26 0.09 118.70 131.87 2kmc s GLU 28 Ca 0.51 -1.52 -0.11 0.00 0.02 0.00 0.00 54.97 53.88 2kmc s GLU 28 Cb -0.10 -4.23 -0.05 0.00 0.10 0.00 0.00 34.13 29.85 2kmc s GLU 28 CO 0.29 -1.23 0.29 0.42 0.02 0.00 0.00 175.26 175.05 2kmc s ILE 29 N 1.75 5.24 -0.40 -1.63 -1.09 0.20 -4.85 121.20 120.42 2kmc s ILE 29 Ca 0.05 0.54 -0.12 0.00 -2.23 0.00 0.00 60.65 58.89 2kmc s ILE 29 Cb -0.27 -3.57 0.04 0.00 -1.58 0.00 0.00 42.46 37.08 2kmc s ILE 29 CO 0.05 0.58 0.26 -0.89 -1.23 0.00 0.00 174.94 173.71 2kmc s THR 30 N -1.08 4.73 -0.09 2.92 2.01 -1.26 -0.51 115.64 122.37 2kmc s THR 30 Ca 0.20 -0.96 -0.01 0.00 0.31 0.00 0.00 61.69 61.24 2kmc s THR 30 Cb -0.15 -3.72 -0.03 0.00 0.01 0.00 0.00 72.50 68.62 2kmc s THR 30 CO 0.10 -0.35 -0.03 -0.76 -0.69 0.00 0.00 174.62 172.89 2kmc s LEU 31 N 1.57 3.39 -0.43 4.42 1.43 0.43 -4.90 118.68 124.59 2kmc s LEU 31 Ca 0.03 0.04 -0.20 0.00 -1.03 0.00 0.00 54.13 52.97 2kmc s LEU 31 Cb -0.21 -1.77 0.02 0.00 0.03 0.00 0.00 46.19 44.27 2kmc s LEU 31 CO 0.06 0.34 0.60 -0.60 0.23 0.00 0.00 176.35 176.98 2kmc s ARG 32 N -0.65 3.29 0.22 1.70 6.06 -1.26 0.13 118.95 128.43 2kmc s ARG 32 Ca 0.10 -0.41 0.04 0.00 -2.50 0.00 0.00 55.73 52.97 2kmc s ARG 32 Cb -0.12 -3.94 -0.05 0.00 0.06 0.00 0.00 34.95 30.90 2kmc s ARG 32 CO 0.02 -0.95 -0.03 0.14 -2.50 0.00 0.00 175.30 171.98 2kmc s VAL 33 N 2.67 1.13 0.26 7.11 -7.23 -0.08 -4.96 120.40 119.31 2kmc s VAL 33 Ca 0.21 -2.05 0.10 0.00 -1.81 0.00 0.00 61.98 58.43 2kmc s VAL 33 Cb -0.15 -2.25 -0.05 0.00 0.56 0.00 0.00 36.38 34.50 2kmc s VAL 33 CO 0.18 -0.41 -0.08 -0.94 -0.31 0.00 0.00 175.10 173.54 2kmc s SER 34 N -3.29 4.20 0.53 4.85 1.04 -1.26 -0.67 113.70 119.10 2kmc s SER 34 Ca 0.26 -0.76 0.25 0.00 0.48 0.00 0.00 55.95 56.19 2kmc s SER 34 Cb 0.05 -0.65 1.47 0.00 0.10 0.00 0.00 66.02 66.98 2kmc s SER 34 CO 0.07 0.03 2.11 1.23 0.98 0.00 0.00 173.24 177.66 2kmc h GLY 35 N 2.14 0.00 -0.44 7.32 0.00 -1.93 -1.97 103.07 108.18 2kmc h GLY 35 Ca -0.43 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.90 2kmc h GLY 35 CO 0.59 0.00 0.00 2.09 0.00 0.00 0.00 176.54 179.22 2kmc n ASP 36 N -3.83 0.95 -4.67 0.19 5.75 -1.26 -1.45 116.55 112.23 2kmc n ASP 36 Ca -0.02 -1.80 -0.42 0.00 -0.01 0.00 0.00 54.79 52.54 2kmc n ASP 36 Cb 0.19 -0.09 -0.04 0.00 -1.03 0.00 0.00 41.12 40.15 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 -1.27 4.17 0.48 -2.12 2.96 -0.74 -4.88 118.68 117.28 2kmc s LEU 37 Ca 0.21 1.20 -0.19 0.00 -0.22 0.00 0.00 54.13 55.13 2kmc s LEU 37 Cb 0.11 -3.26 -0.09 0.00 0.50 0.00 0.00 46.19 43.45 2kmc s LEU 37 CO 0.16 -0.42 0.99 -1.38 -1.32 0.00 0.00 176.35 174.38 2kmc s HIS 38 N 2.20 3.25 0.30 5.38 -3.43 -1.26 -0.99 115.29 120.74 2kmc s HIS 38 Ca 0.39 1.55 0.05 0.00 -0.80 0.00 0.00 55.06 56.26 2kmc s HIS 38 Cb -0.17 -2.90 0.74 0.00 -1.43 0.00 0.00 32.58 28.83 2kmc s HIS 38 CO 0.12 -0.44 1.75 0.82 -2.00 0.00 0.00 174.74 174.99 2kmc h ILE 39 N 1.41 0.64 -0.71 -5.38 1.08 -1.22 -0.74 117.51 112.58 2kmc h ILE 39 Ca -0.48 -0.22 0.07 0.00 -0.39 0.00 0.00 64.86 63.83 2kmc h ILE 39 Cb 1.19 -0.07 -0.04 0.00 -3.07 0.00 0.00 36.82 34.83 2kmc h ILE 39 CO 0.60 0.12 0.47 1.23 -0.69 0.00 0.00 178.15 179.88 2kmc h GLY 40 N 0.65 0.93 2.00 5.37 0.00 -1.84 -1.45 103.07 108.73 2kmc h GLY 40 Ca 0.58 -0.29 -0.15 0.00 0.00 0.00 0.00 47.33 47.46 2kmc h GLY 40 CO -0.42 0.21 -0.73 -1.33 0.00 0.00 0.00 176.54 174.27 2kmc h GLY 41 N 0.73 0.00 0.79 4.60 0.00 -1.46 -3.09 103.07 104.64 2kmc h GLY 41 Ca 0.31 0.00 -0.03 0.00 0.00 0.00 0.00 47.33 47.61 2kmc h GLY 41 CO -0.10 0.00 -0.01 -2.08 0.00 0.00 0.00 176.54 174.35 2kmc h VAL 42 N 0.00 1.26 -0.68 4.60 2.07 -1.20 -1.56 116.25 120.75 2kmc h VAL 42 Ca -0.01 -0.90 0.00 0.00 0.82 0.00 0.00 66.70 66.62 2kmc h VAL 42 Cb 1.31 1.52 -0.03 0.00 -1.52 0.00 0.00 31.29 32.56 2kmc h VAL 42 CO 0.10 0.27 0.44 0.24 0.02 0.00 0.00 177.57 178.64 2kmc h MET 43 N 0.04 0.90 -0.49 1.57 2.86 -1.48 -0.48 114.93 117.87 2kmc h MET 43 Ca 0.05 -0.06 -0.11 0.00 -2.06 0.00 0.00 59.70 57.52 2kmc h MET 43 Cb 0.41 -0.20 -0.02 0.00 0.06 0.00 0.00 31.60 31.85 2kmc h MET 43 CO 0.01 0.60 -0.13 1.25 1.06 0.00 0.00 176.91 179.71 2kmc h LEU 44 N 0.93 0.91 -1.52 1.22 5.85 -1.44 -2.83 115.31 118.42 2kmc h LEU 44 Ca 0.25 -0.30 -0.04 0.00 0.84 0.00 0.00 57.88 58.63 2kmc h LEU 44 Cb -0.09 -0.25 -0.01 0.00 0.37 0.00 0.00 40.66 40.68 2kmc h LEU 44 CO -0.05 1.04 -0.15 0.11 -0.34 0.00 0.00 178.44 179.05 2kmc h LYS 45 N 0.81 0.12 0.19 1.25 1.57 -0.07 0.76 116.57 121.20 2kmc h LYS 45 Ca 0.13 -0.03 -0.00 0.00 -1.87 0.00 0.00 60.65 58.88 2kmc h LYS 45 Cb 0.66 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.95 2kmc h LYS 45 CO 0.05 0.28 -0.14 -0.07 -0.57 0.00 0.00 179.45 179.00 2kmc h LEU 46 N 0.11 -0.35 -0.59 2.94 -0.00 -1.04 0.23 115.31 116.62 2kmc h LEU 46 Ca 0.02 0.03 -0.03 0.00 -0.00 0.00 0.00 57.88 57.89 2kmc h LEU 46 Cb 0.34 0.11 -0.03 0.00 -0.00 0.00 0.00 40.66 41.09 2kmc h LEU 46 CO 0.02 -0.22 0.23 0.58 -0.00 0.00 0.00 178.44 179.06 2kmc h VAL 47 N -0.33 1.23 -0.05 1.22 2.07 -1.37 -0.58 116.25 118.43 2kmc h VAL 47 Ca -0.01 -0.72 0.00 0.00 0.82 0.00 0.00 66.70 66.79 2kmc h VAL 47 Cb 0.29 0.60 -0.00 0.00 -1.52 0.00 0.00 31.29 30.65 2kmc h VAL 47 CO 0.00 0.28 0.03 -0.08 0.02 0.00 0.00 177.57 177.82 2kmc h GLU 48 N 0.81 0.07 -0.32 1.57 4.57 -0.70 0.12 114.58 120.71 2kmc h GLU 48 Ca 0.20 -0.01 -0.08 0.00 -1.18 0.00 0.00 59.36 58.29 2kmc h GLU 48 Cb 0.21 -0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 28.78 2kmc h GLU 48 CO -0.02 0.07 -0.12 0.37 -1.18 0.00 0.00 179.01 178.14 2kmc h GLN 49 N 0.04 0.64 0.03 1.92 5.75 -0.43 -3.31 115.11 119.76 2kmc h GLN 49 Ca 0.02 -0.27 -0.00 0.00 -0.15 0.00 0.00 58.65 58.25 2kmc h GLN 49 Cb 0.02 -0.03 0.00 0.00 1.07 0.00 0.00 27.48 28.55 2kmc h GLN 49 CO -0.00 0.84 -0.02 0.52 -2.65 0.00 0.00 178.83 177.52 2kmc h MET 50 N 0.40 -0.04 -6.10 1.69 2.86 -1.04 -3.48 114.93 109.22 2kmc h MET 50 Ca 0.07 0.00 -0.28 0.00 -2.06 0.00 0.00 59.70 57.44 2kmc h MET 50 Cb 0.63 0.01 0.01 0.00 0.06 0.00 0.00 31.60 32.31 2kmc h MET 50 CO 0.04 0.51 -0.62 -1.71 1.06 0.00 0.00 176.91 176.20 2kmc n ASN 51 N -4.83 -6.15 -4.59 1.22 2.85 0.41 -4.99 115.26 99.18 2kmc n ASN 51 Ca -0.09 -0.60 -0.33 0.00 -0.11 0.00 0.00 54.58 53.46 2kmc n ASN 51 Cb 0.29 -3.42 -0.11 0.00 1.24 0.00 0.00 39.78 37.79 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 -3.05 3.63 -1.11 -1.44 1.01 -1.26 -5.03 121.20 113.94 2kmc s ILE 52 Ca 0.06 -0.71 -0.22 0.00 0.00 0.00 0.00 60.65 59.78 2kmc s ILE 52 Cb -0.02 -2.55 -0.02 0.00 0.01 0.00 0.00 42.46 39.87 2kmc s ILE 52 CO 0.83 0.45 1.83 0.00 0.00 0.00 0.00 174.94 178.05 2kmc s ALA 53 N -0.94 2.21 -0.18 9.38 0.00 -1.26 -4.82 121.76 126.15 2kmc s ALA 53 Ca 0.16 -2.15 -0.30 0.00 0.00 0.00 0.00 51.96 49.67 2kmc s ALA 53 Cb -0.11 -4.62 0.13 0.00 0.00 0.00 0.00 23.12 18.52 2kmc s ALA 53 CO 0.06 -4.49 1.02 1.14 0.00 0.00 0.00 175.76 173.48 2kmc s GLN 54 N 5.94 0.56 -0.23 0.00 -2.07 -1.26 -5.14 119.66 117.47 2kmc s GLN 54 Ca 0.63 0.18 -0.23 0.00 -1.82 0.00 0.00 55.36 54.12 2kmc s GLN 54 Cb -0.01 0.27 -0.01 0.00 -1.09 0.00 0.00 33.01 32.16 2kmc s GLN 54 CO 0.05 -0.17 0.73 0.34 -1.32 0.00 0.00 175.29 174.92 2kmc s ASP 55 N -0.96 6.74 -1.33 12.60 2.15 -1.26 -4.96 116.67 129.65 2kmc s ASP 55 Ca -0.01 0.92 -0.10 0.00 0.43 0.00 0.00 52.55 53.79 2kmc s ASP 55 Cb -0.01 -2.39 0.13 0.00 -0.30 0.00 0.00 42.92 40.35 2kmc s ASP 55 CO 0.00 -0.41 2.00 0.79 -0.17 0.00 0.00 175.17 177.39 2kmc n TRP 56 N 5.61 3.01 0.09 -5.34 7.02 -1.26 -4.69 117.44 121.88 2kmc n TRP 56 Ca 0.02 -2.83 0.01 0.00 -1.02 0.00 0.00 57.50 53.68 2kmc n TRP 56 Cb 0.49 -2.07 0.35 0.00 -2.42 0.00 0.00 31.31 27.65 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 5.71 0.28 -3.35 -0.99 0.02 -1.99 -3.42 113.55 109.80 2kmc h SER 57 Ca 0.46 -0.06 -0.20 0.00 -0.84 0.00 0.00 61.79 61.14 2kmc h SER 57 Cb 0.61 -0.07 -0.30 0.00 0.14 0.00 0.00 62.40 62.77 2kmc h SER 57 CO 1.68 0.46 -0.49 -0.62 -1.14 0.00 0.00 176.83 176.72 2kmc s ASP 58 N -6.86 -0.26 -0.04 3.07 -1.08 -1.26 -5.13 116.67 105.11 2kmc s ASP 58 Ca -0.06 0.52 -0.20 0.00 -0.52 0.00 0.00 52.55 52.29 2kmc s ASP 58 Cb 0.15 0.41 0.04 0.00 -1.46 0.00 0.00 42.92 42.06 2kmc s ASP 58 CO 0.74 -0.17 0.44 -0.72 0.52 0.00 0.00 175.17 175.99 2kmc s TYR 59 N 1.26 -0.37 0.05 -5.34 -0.85 -1.26 -4.29 117.35 106.56 2kmc s TYR 59 Ca -0.09 0.64 -0.22 0.00 -0.52 0.00 0.00 57.07 56.88 2kmc s TYR 59 Cb -0.10 0.20 0.05 0.00 0.38 0.00 0.00 41.96 42.49 2kmc s TYR 59 CO -0.09 -0.45 0.51 0.00 -1.52 0.00 0.00 175.55 174.01 2kmc s ALA 60 N -1.13 -1.30 -0.04 9.51 0.00 -0.49 -4.73 121.76 123.58 2kmc s ALA 60 Ca -0.11 0.54 -0.17 0.00 0.00 0.00 0.00 51.96 52.22 2kmc s ALA 60 Cb -0.03 0.41 -0.05 0.00 0.00 0.00 0.00 23.12 23.45 2kmc s ALA 60 CO 0.06 -0.52 0.46 -1.17 0.00 0.00 0.00 175.76 174.59 2kmc s LEU 61 N -2.04 4.40 -0.15 0.00 2.96 -1.26 -1.55 118.68 121.05 2kmc s LEU 61 Ca -0.05 0.95 0.01 0.00 -0.22 0.00 0.00 54.13 54.82 2kmc s LEU 61 Cb -0.01 -2.67 0.02 0.00 0.50 0.00 0.00 46.19 44.03 2kmc s LEU 61 CO -0.03 0.19 -0.17 0.86 -1.32 0.00 0.00 176.35 175.88 2kmc s TRP 62 N -0.39 2.37 -0.47 5.38 -0.11 0.15 0.47 118.94 126.34 2kmc s TRP 62 Ca 0.25 -1.32 -0.22 0.00 1.22 0.00 0.00 56.10 56.03 2kmc s TRP 62 Cb -0.16 -1.69 0.03 0.00 -1.50 0.00 0.00 33.47 30.15 2kmc s TRP 62 CO 0.13 -0.68 0.76 -0.46 -4.62 0.00 0.00 176.95 172.08 2kmc s TRP 63 N 1.31 2.98 0.26 5.86 -0.11 0.13 -0.21 118.94 129.16 2kmc s TRP 63 Ca 0.02 0.03 0.01 0.00 1.22 0.00 0.00 56.10 57.38 2kmc s TRP 63 Cb -0.13 -3.64 0.34 0.00 -1.50 0.00 0.00 33.47 28.53 2kmc s TRP 63 CO -0.09 -1.02 1.69 1.49 -4.62 0.00 0.00 176.95 174.39 2kmc h GLU 64 N 9.01 0.55 0.00 5.86 4.57 -1.85 0.54 114.58 133.26 2kmc h GLU 64 Ca -0.25 -0.22 0.00 0.00 -1.18 0.00 0.00 59.36 57.71 2kmc h GLU 64 Cb 1.09 -0.03 0.00 0.00 -0.16 0.00 0.00 28.75 29.65 2kmc h GLU 64 CO 0.96 0.77 0.00 1.04 -1.18 0.00 0.00 179.01 180.60 2kmc n GLN 65 N -4.10 0.36 0.00 1.92 6.02 -1.26 -2.88 117.38 117.44 2kmc n GLN 65 Ca -0.00 0.04 0.00 0.00 -0.01 0.00 0.00 57.00 57.03 2kmc n GLN 65 Cb 0.43 -1.50 0.00 0.00 1.02 0.00 0.00 30.24 30.19 2kmc n GLN 65 CO 0.00 0.00 0.00 1.63 -1.01 0.00 0.00 177.06 177.68 2kmc n LYS 66 N -1.29 3.96 -3.81 -1.09 4.76 -0.97 -5.03 118.16 114.70 2kmc n LYS 66 Ca 0.12 -0.07 -0.28 0.00 -2.87 0.00 0.00 58.31 55.21 2kmc n LYS 66 Cb 0.20 -0.45 0.02 0.00 -1.84 0.00 0.00 35.03 32.96 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 -0.58 -2.41 -4.04 1.97 1.74 0.14 -4.99 116.66 108.49 2kmc n ARG 67 Ca 0.00 0.44 -0.12 0.00 -0.77 0.00 0.00 57.85 57.40 2kmc n ARG 67 Cb 0.01 -4.35 -0.12 0.00 -1.02 0.00 0.00 32.46 26.99 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 -1.17 3.29 -0.66 0.00 0.52 -1.26 -0.69 118.94 118.97 2kmc s TRP 69 Ca -0.09 0.44 -0.26 0.00 0.02 0.00 0.00 56.10 56.21 2kmc s TRP 69 Cb -0.08 -2.52 0.04 0.00 -1.15 0.00 0.00 33.47 29.75 2kmc s TRP 69 CO -0.00 -0.14 1.17 -0.51 0.02 0.00 0.00 176.95 177.49 2kmc s LEU 70 N 1.75 3.54 0.00 2.99 1.43 0.18 -4.69 118.68 123.88 2kmc s LEU 70 Ca 0.15 -0.38 0.00 0.00 -1.03 0.00 0.00 54.13 52.87 2kmc s LEU 70 Cb -0.15 -2.72 0.00 0.00 0.03 0.00 0.00 46.19 43.35 2kmc s LEU 70 CO 0.09 -1.61 0.39 0.18 0.23 0.00 0.00 176.35 175.62 2kmc n LEU 71 N 8.65 0.77 -4.08 1.79 4.77 -1.26 -4.02 117.00 123.62 2kmc n LEU 71 Ca 0.03 -0.82 -0.42 0.00 -0.03 0.00 0.00 56.01 54.77 2kmc n LEU 71 Cb 0.48 0.00 -0.00 0.00 -2.33 0.00 0.00 43.42 41.57 2kmc n LEU 71 CO 0.69 0.19 2.37 0.29 -1.33 0.00 0.00 177.39 179.61 2kmc n LYS 72 N -0.10 2.92 0.08 3.23 5.02 -1.26 -4.73 118.16 123.32 2kmc n LYS 72 Ca 0.00 -2.84 0.09 0.00 -2.02 0.00 0.00 58.31 53.54 2kmc n LYS 72 Cb 0.03 -3.37 0.41 0.00 -0.02 0.00 0.00 35.03 32.07 2kmc n LYS 72 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 2kmc n THR 73 N 5.69 0.98 1.17 -0.18 -2.24 -1.26 -0.65 114.28 117.80 2kmc n THR 73 Ca 0.51 0.29 0.14 0.00 -2.27 0.00 0.00 64.05 62.71 2kmc n THR 73 Cb 0.42 -1.17 0.53 0.00 -2.10 0.00 0.00 70.33 68.00 2kmc n THR 73 CO 0.00 0.00 0.00 1.57 -0.57 0.00 0.00 175.07 176.07 2kmc n HIS 74 N -1.93 0.00 -3.67 4.78 -0.00 -1.26 -3.92 115.22 109.21 2kmc n HIS 74 Ca 0.02 0.00 -0.34 0.00 -0.00 0.00 0.00 57.72 57.40 2kmc n HIS 74 Cb 0.18 -0.30 -0.05 0.00 -0.00 0.00 0.00 29.99 29.81 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 -2.78 3.56 0.57 1.57 0.52 0.18 -4.97 118.94 117.59 2kmc s TRP 75 Ca 0.20 0.65 0.05 0.00 0.02 0.00 0.00 56.10 57.02 2kmc s TRP 75 Cb 0.19 -2.06 0.07 0.00 -1.15 0.00 0.00 33.47 30.52 2kmc s TRP 75 CO 0.55 0.54 0.78 0.95 0.02 0.00 0.00 176.95 179.80 2kmc s THR 76 N -1.40 2.46 0.13 2.01 -4.23 -1.26 -1.05 115.64 112.29 2kmc s THR 76 Ca 0.32 -0.83 -0.22 0.00 -1.18 0.00 0.00 61.69 59.78 2kmc s THR 76 Cb -0.13 -2.62 -0.04 0.00 1.34 0.00 0.00 72.50 71.05 2kmc s THR 76 CO 0.19 0.00 1.68 -0.07 -0.54 0.00 0.00 174.62 175.88 2kmc h LEU 77 N 0.10 -0.36 -0.99 4.79 4.07 -0.90 0.74 115.31 122.76 2kmc h LEU 77 Ca -0.36 0.07 -0.05 0.00 0.08 0.00 0.00 57.88 57.62 2kmc h LEU 77 Cb 1.28 0.18 -0.03 0.00 1.08 0.00 0.00 40.66 43.17 2kmc h LEU 77 CO 0.44 -0.15 0.14 -0.78 -1.08 0.00 0.00 178.44 177.00 2kmc h ASP 78 N -0.14 0.81 -0.53 -0.43 1.82 -1.48 0.88 116.42 117.36 2kmc h ASP 78 Ca 0.08 -0.15 -0.12 0.00 -0.39 0.00 0.00 57.03 56.46 2kmc h ASP 78 Cb 0.26 -0.21 -0.02 0.00 0.68 0.00 0.00 39.33 40.04 2kmc h ASP 78 CO -0.20 0.79 -0.14 0.50 -1.61 0.00 0.00 179.24 178.58 2kmc h LYS 79 N 0.83 1.03 0.02 0.28 1.63 -1.68 -3.11 116.57 115.57 2kmc h LYS 79 Ca 0.18 -0.40 -0.25 0.00 -0.85 0.00 0.00 60.65 59.33 2kmc h LYS 79 Cb 0.30 -0.06 0.01 0.00 -0.60 0.00 0.00 32.23 31.89 2kmc h LYS 79 CO -0.00 1.09 -1.04 0.00 -3.45 0.00 0.00 179.45 176.05 2kmc n GLY 81 N 1.09 0.76 3.62 0.00 0.00 0.27 -5.07 105.19 105.87 2kmc n GLY 81 Ca -0.09 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.50 2kmc n GLY 81 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2kmc s VAL 82 N -2.00 4.25 0.00 1.61 0.11 -1.02 -4.99 120.40 118.37 2kmc s VAL 82 Ca 0.00 1.39 0.00 0.00 -2.93 0.00 0.00 61.98 60.44 2kmc s VAL 82 Cb 0.00 -4.33 0.00 0.00 -1.53 0.00 0.00 36.38 30.52 2kmc s VAL 82 CO 0.00 -0.61 0.00 0.00 -3.33 0.00 0.00 175.10 171.16 2kmc n GLN 83 N 7.33 1.87 0.25 1.54 6.02 -1.26 -4.51 117.38 128.63 2kmc n GLN 83 Ca 0.13 0.00 0.11 0.00 -0.01 0.00 0.00 57.00 57.24 2kmc n GLN 83 Cb 0.47 0.00 0.64 0.00 1.02 0.00 0.00 30.24 32.37 2kmc n GLN 83 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 2kmc h ALA 84 N 0.79 1.22 -0.37 -1.58 0.00 -1.94 -2.26 119.26 115.12 2kmc h ALA 84 Ca 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.76 2kmc h ALA 84 Cb 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.76 2kmc h ALA 84 CO 0.00 0.20 0.00 -0.40 0.00 0.00 0.00 179.25 179.05 2kmc n ASP 85 N -3.61 3.08 -4.72 0.00 5.75 -1.26 -4.65 116.55 111.14 2kmc n ASP 85 Ca -0.01 -1.94 -0.40 0.00 -0.01 0.00 0.00 54.79 52.43 2kmc n ASP 85 Cb 0.30 -0.24 -0.05 0.00 -1.03 0.00 0.00 41.12 40.10 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 -1.52 3.35 -0.16 2.12 0.00 -0.85 -5.03 121.76 119.66 2kmc s ALA 86 Ca 0.38 0.11 -0.29 0.00 0.00 0.00 0.00 51.96 52.15 2kmc s ALA 86 Cb 0.22 -2.94 -0.01 0.00 0.00 0.00 0.00 23.12 20.39 2kmc s ALA 86 CO 0.30 -0.11 1.09 -0.80 0.00 0.00 0.00 175.76 176.25 2kmc s ASN 87 N 0.80 7.10 0.04 0.00 0.01 -1.26 -4.81 114.94 116.81 2kmc s ASN 87 Ca 0.37 1.53 0.07 0.00 -0.71 0.00 0.00 52.86 54.12 2kmc s ASN 87 Cb -0.17 -2.55 -0.02 0.00 0.41 0.00 0.00 41.25 38.91 2kmc s ASN 87 CO 0.17 -0.62 -0.21 -0.22 -1.51 0.00 0.00 177.10 174.71 2kmc s LEU 88 N 2.82 2.15 0.06 0.60 2.96 -1.26 -3.39 118.68 122.63 2kmc s LEU 88 Ca 0.49 -0.51 0.09 0.00 -0.22 0.00 0.00 54.13 53.97 2kmc s LEU 88 Cb -0.18 -1.01 -0.03 0.00 0.50 0.00 0.00 46.19 45.46 2kmc s LEU 88 CO 0.13 0.18 -0.24 -0.22 -1.32 0.00 0.00 176.35 174.88 2kmc s LEU 89 N -1.10 2.20 -0.23 -0.68 2.96 0.70 -0.48 118.68 122.05 2kmc s LEU 89 Ca 0.08 -0.60 0.01 0.00 -0.22 0.00 0.00 54.13 53.40 2kmc s LEU 89 Cb -0.09 -1.12 0.06 0.00 0.50 0.00 0.00 46.19 45.54 2kmc s LEU 89 CO 0.01 0.19 -0.08 0.12 -1.32 0.00 0.00 176.35 175.27 2kmc s PHE 90 N -0.88 2.64 0.00 5.38 5.36 0.19 0.32 117.98 130.99 2kmc s PHE 90 Ca 0.10 -1.88 -0.03 0.00 -0.96 0.00 0.00 56.93 54.15 2kmc s PHE 90 Cb -0.10 -1.69 -0.01 0.00 -0.34 0.00 0.00 43.02 40.89 2kmc s PHE 90 CO 0.03 -0.80 0.06 -0.08 -1.46 0.00 0.00 175.22 172.97 2kmc s THR 91 N 1.31 0.08 0.49 0.12 -1.32 -0.60 -1.18 115.64 114.55 2kmc s THR 91 Ca -0.06 -0.67 -0.24 0.00 -1.21 0.00 0.00 61.69 59.52 2kmc s THR 91 Cb -0.19 -0.31 -0.07 0.00 -1.51 0.00 0.00 72.50 70.42 2kmc s THR 91 CO -0.06 -0.37 1.33 -0.81 -2.21 0.00 0.00 174.62 172.50 2kmc n PRO 92 N 1.77 1.88 -0.01 7.08 -0.04 -1.26 -1.40 135.00 143.03 2kmc n PRO 92 Ca -0.22 0.68 0.10 0.00 -0.04 0.00 0.00 63.50 64.02 2kmc n PRO 92 Cb 0.56 -2.51 -0.15 0.00 -0.04 0.00 0.00 33.50 31.36 2kmc n PRO 92 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2kmc n GLN 93 N -0.46 0.52 -3.62 0.54 10.64 -1.26 -4.81 117.38 118.92 2kmc n GLN 93 Ca 0.08 -0.12 -0.26 0.00 -1.83 0.00 0.00 57.00 54.86 2kmc n GLN 93 Cb 0.42 -1.48 -0.17 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 0.00 177.06 173.65 2kmc s HIS 94 N -3.26 0.30 -0.64 2.61 5.04 -1.26 -5.09 115.29 112.98 2kmc s HIS 94 Ca -0.02 -0.40 -0.27 0.00 -1.54 0.00 0.00 55.06 52.83 2kmc s HIS 94 Cb 0.14 -0.74 -0.01 0.00 0.04 0.00 0.00 32.58 32.01 2kmc s HIS 94 CO 0.86 -0.54 1.68 0.21 -2.34 0.00 0.00 174.74 174.61 2kmc s LYS 95 N 2.10 2.81 0.00 2.88 2.20 -1.26 -4.82 119.74 123.66 2kmc s LYS 95 Ca 0.02 0.37 0.22 0.00 -0.36 0.00 0.00 55.97 56.22 2kmc s LYS 95 Cb -0.16 -4.32 0.18 0.00 -1.51 0.00 0.00 37.83 32.01 2kmc s LYS 95 CO -0.10 -2.54 1.21 -0.12 -0.36 0.00 0.00 175.35 173.44