#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k3i n ALA 2 N 0.00 0.00 -2.56 3.04 0.00 -1.26 -5.10 120.51 114.63 2k3i n ALA 2 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 53.44 53.01 2k3i n ALA 2 Cb 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.43 2k3i n ALA 2 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 2k3i s MET 3 N -1.66 4.02 -0.34 0.00 1.00 -1.26 -4.96 119.30 116.10 2k3i s MET 3 Ca 0.00 1.14 0.03 0.00 0.00 0.00 0.00 55.69 56.86 2k3i s MET 3 Cb 0.00 -3.79 0.16 0.00 0.00 0.00 0.00 34.83 31.20 2k3i s MET 3 CO 0.00 -0.98 0.41 0.21 0.00 0.00 0.00 175.02 174.66 2k3i s LYS 4 N 3.83 0.54 -0.04 2.03 2.20 -1.26 -5.13 119.74 121.91 2k3i s LYS 4 Ca 0.49 -0.33 -0.01 0.00 -0.36 0.00 0.00 55.97 55.76 2k3i s LYS 4 Cb -0.14 -0.46 0.03 0.00 -1.51 0.00 0.00 37.83 35.75 2k3i s LYS 4 CO 0.18 -1.12 0.04 -0.51 -0.36 0.00 0.00 175.35 173.58 2k3i s ASP 5 N 2.01 1.04 -0.94 1.43 1.01 -1.26 -5.07 116.67 114.89 2k3i s ASP 5 Ca 0.13 0.03 -0.02 0.00 0.71 0.00 0.00 52.55 53.40 2k3i s ASP 5 Cb -0.13 -0.21 0.27 0.00 1.01 0.00 0.00 42.92 43.86 2k3i s ASP 5 CO -0.17 -0.21 1.08 1.33 0.21 0.00 0.00 175.17 177.41 2k3i n VAL 6 N 5.00 3.95 -3.52 -1.27 0.24 -1.26 -5.03 118.33 116.45 2k3i n VAL 6 Ca -0.09 -5.49 -0.38 0.00 -2.04 0.00 0.00 64.34 56.34 2k3i n VAL 6 Cb 0.50 -2.23 -0.10 0.00 -1.47 0.00 0.00 33.84 30.54 2k3i n VAL 6 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23 2k3i s VAL 7 N -2.15 5.27 0.15 3.34 0.11 -1.26 -5.08 120.40 120.78 2k3i s VAL 7 Ca 0.32 0.36 0.03 0.00 -2.93 0.00 0.00 61.98 59.76 2k3i s VAL 7 Cb 0.02 -3.60 -0.04 0.00 -1.53 0.00 0.00 36.38 31.23 2k3i s VAL 7 CO -0.01 0.24 0.23 1.51 -3.33 0.00 0.00 175.10 173.75 2k3i s ASP 8 N 1.47 6.06 -0.20 3.54 1.47 -1.26 -5.11 116.67 122.64 2k3i s ASP 8 Ca 0.11 0.07 -0.07 0.00 1.18 0.00 0.00 52.55 53.84 2k3i s ASP 8 Cb -0.15 -1.75 0.09 0.00 -0.34 0.00 0.00 42.92 40.77 2k3i s ASP 8 CO 0.09 0.06 0.41 -1.59 0.68 0.00 0.00 175.17 174.82 2k3i s LYS 9 N -3.16 0.32 -0.04 2.11 0.00 -1.26 -5.00 119.74 112.70 2k3i s LYS 9 Ca 0.33 1.02 0.02 0.00 0.00 0.00 0.00 55.97 57.34 2k3i s LYS 9 Cb -0.11 0.32 0.05 0.00 0.00 0.00 0.00 37.83 38.09 2k3i s LYS 9 CO 0.27 -0.25 0.64 0.00 0.00 0.00 0.00 175.35 176.00 2k3i s SER 11 N -0.53 6.64 -0.29 0.00 0.01 -1.26 -4.84 113.70 113.43 2k3i s SER 11 Ca 0.01 -1.86 0.02 0.00 1.31 0.00 0.00 55.95 55.43 2k3i s SER 11 Cb 0.05 -2.57 0.16 0.00 0.21 0.00 0.00 66.02 63.87 2k3i s SER 11 CO -0.02 -1.37 0.41 -0.89 0.41 0.00 0.00 173.24 171.79 2k3i s THR 12 N 4.65 -0.64 -0.28 1.44 2.01 -1.26 -5.13 115.64 116.42 2k3i s THR 12 Ca 0.49 -0.27 -0.19 0.00 0.31 0.00 0.00 61.69 62.03 2k3i s THR 12 Cb 0.02 -0.98 0.11 0.00 0.01 0.00 0.00 72.50 71.66 2k3i s THR 12 CO -0.03 -0.27 0.87 -1.59 -0.69 0.00 0.00 174.62 172.91 2k3i s LYS 13 N 2.55 0.56 0.00 4.92 -2.85 -1.26 -5.13 119.74 118.54 2k3i s LYS 13 Ca 0.10 0.87 0.00 0.00 -1.00 0.00 0.00 55.97 55.94 2k3i s LYS 13 Cb -0.13 0.17 0.00 0.00 -2.06 0.00 0.00 37.83 35.82 2k3i s LYS 13 CO -0.29 -0.10 0.00 0.41 0.10 0.00 0.00 175.35 175.47 2k3i n GLY 14 N 3.46 -0.36 2.48 0.59 0.00 -1.26 -5.06 105.19 105.03 2k3i n GLY 14 Ca -0.17 -1.00 -0.19 0.00 0.00 0.00 0.00 46.02 44.66 2k3i n GLY 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2k3i s ALA 16 N 0.07 1.36 0.22 0.00 0.00 -1.26 -5.12 121.76 117.04 2k3i s ALA 16 Ca 0.33 -1.84 0.02 0.00 0.00 0.00 0.00 51.96 50.46 2k3i s ALA 16 Cb 0.08 -1.64 -0.05 0.00 0.00 0.00 0.00 23.12 21.51 2k3i s ALA 16 CO -0.15 -1.88 0.04 0.96 0.00 0.00 0.00 175.76 174.73 2k3i s ILE 17 N 1.25 0.68 0.10 0.00 -4.36 -1.26 -5.16 121.20 112.46 2k3i s ILE 17 Ca 0.14 -2.00 0.02 0.00 -0.26 0.00 0.00 60.65 58.55 2k3i s ILE 17 Cb -0.20 -2.37 -0.04 0.00 1.25 0.00 0.00 42.46 41.10 2k3i s ILE 17 CO -0.14 -0.25 0.23 1.51 0.24 0.00 0.00 174.94 176.52 2k3i s ASP 18 N -3.25 6.24 -0.89 4.36 1.47 -1.26 -5.04 116.67 118.30 2k3i s ASP 18 Ca 0.30 0.19 -0.20 0.00 1.18 0.00 0.00 52.55 54.02 2k3i s ASP 18 Cb 0.07 -1.87 0.10 0.00 -0.34 0.00 0.00 42.92 40.88 2k3i s ASP 18 CO 0.09 0.12 1.15 0.27 0.68 0.00 0.00 175.17 177.47 2k3i s ILE 19 N -1.61 4.50 -0.29 2.11 -4.36 -1.26 -4.80 121.20 115.49 2k3i s ILE 19 Ca 0.34 -1.17 0.07 0.00 -0.26 0.00 0.00 60.65 59.63 2k3i s ILE 19 Cb -0.12 -4.81 0.45 0.00 1.25 0.00 0.00 42.46 39.24 2k3i s ILE 19 CO 0.27 -1.57 1.24 0.61 0.24 0.00 0.00 174.94 175.73 2k3i n GLY 20 N 5.69 6.10 3.56 6.27 0.00 -1.26 -4.86 105.19 120.69 2k3i n GLY 20 Ca 0.20 -2.35 -0.34 0.00 0.00 0.00 0.00 46.02 43.52 2k3i n GLY 20 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2k3i s THR 21 N -4.31 3.66 0.71 2.61 2.01 -1.26 -4.96 115.64 114.10 2k3i s THR 21 Ca 0.49 -0.48 -0.07 0.00 0.31 0.00 0.00 61.69 61.93 2k3i s THR 21 Cb 0.41 -4.50 0.06 0.00 0.01 0.00 0.00 72.50 68.48 2k3i s THR 21 CO 0.02 -1.42 1.03 0.68 -0.69 0.00 0.00 174.62 174.24 2k3i s VAL 22 N 7.64 2.32 0.00 3.82 -7.23 -1.26 -4.96 120.40 120.73 2k3i s VAL 22 Ca 0.58 -0.21 0.00 0.00 -1.81 0.00 0.00 61.98 60.54 2k3i s VAL 22 Cb -0.04 -3.03 0.00 0.00 0.56 0.00 0.00 36.38 33.87 2k3i s VAL 22 CO -0.03 -0.03 0.00 -0.38 -0.31 0.00 0.00 175.10 174.35 2k3i n ILE 23 N -2.96 0.00 0.00 -0.62 2.08 -1.26 -5.14 119.36 111.46 2k3i n ILE 23 Ca 0.08 0.00 0.00 0.00 0.56 0.00 0.00 62.75 63.39 2k3i n ILE 23 Cb 0.60 -0.35 0.00 0.00 -0.75 0.00 0.00 39.64 39.14 2k3i n ILE 23 CO 0.00 0.00 0.00 0.47 0.56 0.00 0.00 176.55 177.58 2k3i n ASP 24 N -0.54 0.00 0.00 4.38 8.00 -1.26 -5.18 116.55 121.95 2k3i n ASP 24 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.50 2k3i n ASP 24 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.10 2k3i n ASP 24 CO 0.00 0.00 0.00 -0.46 -0.39 0.00 0.00 177.20 176.35 2k3i n ASN 25 N 0.00 0.00 0.00 -2.24 6.94 -1.26 -5.10 115.26 113.60 2k3i n ASN 25 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 54.56 2k3i n ASN 25 Cb 0.00 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 37.42 2k3i n ASN 25 CO 0.00 0.00 0.00 -0.67 -1.03 0.00 0.00 177.26 175.56 2k3i n ASP 26 N 0.00 0.00 -4.36 0.53 2.03 -1.26 -5.16 116.55 108.33 2k3i n ASP 26 Ca 0.00 0.00 -0.18 0.00 0.52 0.00 0.00 54.79 55.13 2k3i n ASP 26 Cb 0.00 0.03 -0.10 0.00 -0.72 0.00 0.00 41.12 40.32 2k3i n ASP 26 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82 2k3i s ASN 27 N 1.50 1.68 -0.07 1.67 2.20 -1.26 -5.05 114.94 115.61 2k3i s ASN 27 Ca 0.00 -1.35 0.12 0.00 -0.94 0.00 0.00 52.86 50.69 2k3i s ASN 27 Cb 0.00 0.06 0.34 0.00 -2.00 0.00 0.00 41.25 39.65 2k3i s ASN 27 CO 0.00 -0.65 1.27 0.00 -2.94 0.00 0.00 177.10 174.78 2k3i s THR 29 N -1.72 5.26 -0.50 0.00 2.01 -1.26 -0.89 115.64 118.54 2k3i s THR 29 Ca 0.27 0.65 -0.17 0.00 0.31 0.00 0.00 61.69 62.75 2k3i s THR 29 Cb 0.19 -3.68 0.08 0.00 0.01 0.00 0.00 72.50 69.09 2k3i s THR 29 CO 0.11 0.34 0.51 -0.55 -0.69 0.00 0.00 174.62 174.34 2k3i s SER 30 N 0.65 6.18 -0.28 3.53 0.15 0.21 -4.90 113.70 119.25 2k3i s SER 30 Ca 0.18 -1.25 -0.13 0.00 0.70 0.00 0.00 55.95 55.46 2k3i s SER 30 Cb -0.14 -2.23 -0.04 0.00 -1.71 0.00 0.00 66.02 61.90 2k3i s SER 30 CO 0.06 -0.79 0.29 -0.54 1.20 0.00 0.00 173.24 173.46 2k3i s LYS 31 N 2.06 3.98 -0.14 5.44 -0.14 -1.26 -0.42 119.74 129.26 2k3i s LYS 31 Ca 0.08 -0.13 -0.00 0.00 -1.36 0.00 0.00 55.97 54.56 2k3i s LYS 31 Cb -0.23 -3.66 0.03 0.00 -1.68 0.00 0.00 37.83 32.28 2k3i s LYS 31 CO 0.08 -0.24 -0.11 0.12 -0.76 0.00 0.00 175.35 174.45 2k3i s PHE 32 N 1.93 1.87 -0.20 3.18 5.36 0.49 -5.00 117.98 125.61 2k3i s PHE 32 Ca 0.11 -1.03 0.00 0.00 -0.96 0.00 0.00 56.93 55.06 2k3i s PHE 32 Cb -0.16 -1.43 0.05 0.00 -0.34 0.00 0.00 43.02 41.14 2k3i s PHE 32 CO 0.10 -0.61 -0.07 0.45 -1.46 0.00 0.00 175.22 173.63 2k3i s SER 33 N 1.58 3.34 0.03 6.13 0.15 -1.26 -1.10 113.70 122.57 2k3i s SER 33 Ca 0.04 -0.89 0.01 0.00 0.70 0.00 0.00 55.95 55.81 2k3i s SER 33 Cb -0.13 -1.12 -0.02 0.00 -1.71 0.00 0.00 66.02 63.04 2k3i s SER 33 CO -0.09 -0.18 -0.05 -0.60 1.20 0.00 0.00 173.24 173.52 2k3i s ARG 34 N 1.47 0.40 -0.18 5.44 3.52 -0.38 -4.99 118.95 124.24 2k3i s ARG 34 Ca -0.02 -0.70 -0.06 0.00 -0.13 0.00 0.00 55.73 54.82 2k3i s ARG 34 Cb -0.17 -0.01 -0.04 0.00 -1.56 0.00 0.00 34.95 33.17 2k3i s ARG 34 CO -0.08 -0.02 0.04 -0.06 -0.81 0.00 0.00 175.30 174.37 2k3i s PHE 35 N -1.59 3.19 0.42 5.12 0.08 -1.26 -0.28 117.98 123.65 2k3i s PHE 35 Ca -0.13 -0.04 0.06 0.00 0.12 0.00 0.00 56.93 56.95 2k3i s PHE 35 Cb -0.09 -2.05 -0.07 0.00 -0.57 0.00 0.00 43.02 40.24 2k3i s PHE 35 CO -0.01 0.09 0.01 -0.06 -0.10 0.00 0.00 175.22 175.15 2k3i s PHE 36 N 0.41 2.42 0.02 0.36 0.08 -0.14 -4.93 117.98 116.20 2k3i s PHE 36 Ca 0.01 -0.71 -0.26 0.00 0.12 0.00 0.00 56.93 56.09 2k3i s PHE 36 Cb -0.13 -1.75 -0.17 0.00 -0.57 0.00 0.00 43.02 40.41 2k3i s PHE 36 CO 0.01 0.41 1.32 0.00 -0.10 0.00 0.00 175.22 176.86 2k3i h ALA 37 N 1.72 -0.48 -2.12 5.36 0.00 -1.87 0.04 119.26 121.92 2k3i h ALA 37 Ca -0.44 -0.18 -0.44 0.00 0.00 0.00 0.00 54.91 53.85 2k3i h ALA 37 Cb 1.25 0.18 -0.14 0.00 0.00 0.00 0.00 17.79 19.08 2k3i h ALA 37 CO 0.80 -0.63 -0.66 0.95 0.00 0.00 0.00 179.25 179.71 2k3i s THR 38 N -4.96 1.32 0.47 0.00 -4.23 -1.26 -3.50 115.64 103.48 2k3i s THR 38 Ca -0.15 -2.07 0.20 0.00 -1.18 0.00 0.00 61.69 58.50 2k3i s THR 38 Cb 0.03 -2.46 0.24 0.00 1.34 0.00 0.00 72.50 71.65 2k3i s THR 38 CO 0.56 -0.26 2.06 -0.09 -0.54 0.00 0.00 174.62 176.35 2k3i h ARG 39 N 2.33 0.00 0.01 3.99 2.43 -1.90 -1.82 114.38 119.42 2k3i h ARG 39 Ca -0.39 0.00 -0.00 0.00 -0.81 0.00 0.00 59.98 58.78 2k3i h ARG 39 Cb 1.23 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.78 2k3i h ARG 39 CO 0.67 0.12 -0.01 0.93 -1.51 0.00 0.00 179.97 180.17 2k3i h GLU 40 N 0.00 -0.02 -0.01 0.20 5.08 -2.00 -2.58 114.58 115.25 2k3i h GLU 40 Ca -0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 2k3i h GLU 40 Cb 0.25 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.50 2k3i h GLU 40 CO 0.02 0.07 0.01 0.93 -1.00 0.00 0.00 179.01 179.03 2k3i h GLU 41 N -0.10 0.00 0.09 2.33 4.39 -1.74 -0.82 114.58 118.72 2k3i h GLU 41 Ca -0.00 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.69 2k3i h GLU 41 Cb 0.10 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.75 2k3i h GLU 41 CO 0.00 0.00 -0.04 0.00 -1.16 0.00 0.00 179.01 177.81 2k3i h ALA 42 N 2.00 -0.12 -0.16 3.43 0.00 -1.11 -1.93 119.26 121.38 2k3i h ALA 42 Ca 0.00 -0.26 -0.10 0.00 0.00 0.00 0.00 54.91 54.56 2k3i h ALA 42 Cb 0.01 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 2k3i h ALA 42 CO -0.00 -0.27 -0.34 1.05 0.00 0.00 0.00 179.25 179.69 2k3i h GLU 43 N -0.70 0.32 0.00 0.00 4.11 -1.23 -2.47 114.58 114.60 2k3i h GLU 43 Ca -0.01 -0.13 -0.06 0.00 0.07 0.00 0.00 59.36 59.22 2k3i h GLU 43 Cb 0.55 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.78 2k3i h GLU 43 CO 0.02 0.62 -0.29 0.77 0.07 0.00 0.00 179.01 180.20 2k3i h SER 44 N 0.27 0.00 -0.00 3.06 0.02 -1.17 -2.45 113.55 113.28 2k3i h SER 44 Ca 0.03 0.00 -0.14 0.00 -0.84 0.00 0.00 61.79 60.85 2k3i h SER 44 Cb 0.73 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.26 2k3i h SER 44 CO 0.06 0.29 -0.44 0.15 -1.14 0.00 0.00 176.83 175.75 2k3i h PHE 45 N 0.00 0.65 0.00 3.45 3.57 -0.86 -2.94 116.94 120.81 2k3i h PHE 45 Ca -0.00 -0.20 0.00 0.00 3.53 0.00 0.00 57.97 61.30 2k3i h PHE 45 Cb 0.60 -0.13 0.00 0.00 2.79 0.00 0.00 35.95 39.21 2k3i h PHE 45 CO 0.00 0.89 0.00 1.98 -2.23 0.00 0.00 178.31 178.95 2k3i h MET 46 N 0.44 0.00 -0.24 1.11 4.05 -1.34 -3.14 114.93 115.81 2k3i h MET 46 Ca 0.03 0.00 0.04 0.00 -0.28 0.00 0.00 59.70 59.49 2k3i h MET 46 Cb 0.95 0.00 -0.03 0.00 -0.80 0.00 0.00 31.60 31.71 2k3i h MET 46 CO 0.08 0.00 0.02 1.15 0.23 0.00 0.00 176.91 178.39 2k3i h THR 47 N 0.00 0.85 0.00 -0.77 2.02 -1.37 0.17 112.91 113.82 2k3i h THR 47 Ca 0.00 -0.03 -0.14 0.00 0.77 0.00 0.00 66.41 67.01 2k3i h THR 47 Cb 0.58 0.75 -0.02 0.00 -1.74 0.00 0.00 68.15 67.72 2k3i h THR 47 CO 0.00 0.02 -0.66 0.07 0.37 0.00 0.00 175.52 175.32 2k3i h LYS 48 N 0.10 0.00 -0.55 6.66 2.10 -1.70 -3.08 116.57 120.09 2k3i h LYS 48 Ca 0.11 0.00 -0.10 0.00 -2.00 0.00 0.00 60.65 58.67 2k3i h LYS 48 Cb 0.13 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.44 2k3i h LYS 48 CO -0.17 0.66 -0.03 -0.07 -2.00 0.00 0.00 179.45 177.83 2k3i h LEU 49 N 0.00 0.98 -1.11 7.07 -0.00 -1.39 -2.48 115.31 118.37 2k3i h LEU 49 Ca -0.01 -0.32 0.00 0.00 -0.00 0.00 0.00 57.88 57.55 2k3i h LEU 49 Cb 1.18 -0.26 -0.04 0.00 -0.00 0.00 0.00 40.66 41.54 2k3i h LEU 49 CO 0.09 1.06 0.53 0.50 -0.00 0.00 0.00 178.44 180.62 2k3i h LYS 50 N 0.87 1.13 -0.36 1.13 1.63 -0.60 0.56 116.57 120.94 2k3i h LYS 50 Ca 0.15 -0.09 -0.02 0.00 -0.85 0.00 0.00 60.65 59.85 2k3i h LYS 50 Cb 0.58 -0.25 -0.02 0.00 -0.60 0.00 0.00 32.23 31.95 2k3i h LYS 50 CO 0.03 0.77 0.17 0.93 -3.45 0.00 0.00 179.45 177.90 2k3i h GLU 51 N 1.16 0.52 -0.36 1.90 5.08 -1.46 -1.97 114.58 119.45 2k3i h GLU 51 Ca 0.31 -0.08 -0.12 0.00 -1.00 0.00 0.00 59.36 58.47 2k3i h GLU 51 Cb -0.09 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.06 2k3i h GLU 51 CO -0.06 0.48 -0.22 -0.07 -1.00 0.00 0.00 179.01 178.14 2k3i h LEU 52 N 0.44 0.82 -1.41 1.33 3.38 -0.93 -3.11 115.31 115.83 2k3i h LEU 52 Ca 0.12 -0.43 -0.03 0.00 0.09 0.00 0.00 57.88 57.64 2k3i h LEU 52 Cb 0.13 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.64 2k3i h LEU 52 CO -0.01 1.07 0.06 0.00 0.09 0.00 0.00 178.44 179.65 2k3i h ALA 53 N 0.78 1.53 -0.53 1.53 0.00 0.21 0.28 119.26 123.05 2k3i h ALA 53 Ca 0.07 -0.14 -0.03 0.00 0.00 0.00 0.00 54.91 54.82 2k3i h ALA 53 Cb 0.78 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 18.41 2k3i h ALA 53 CO 0.06 0.35 0.22 0.00 0.00 0.00 0.00 179.25 179.88 2k3i h ALA 54 N 1.63 1.39 0.07 0.00 0.00 -1.28 -1.41 119.26 119.65 2k3i h ALA 54 Ca 0.11 -0.14 -0.29 0.00 0.00 0.00 0.00 54.91 54.59 2k3i h ALA 54 Cb 0.20 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 2k3i h ALA 54 CO -0.00 0.47 -1.53 0.00 0.00 0.00 0.00 179.25 178.19 2k3i h ALA 55 N 1.49 0.44 0.00 0.00 0.00 -1.46 -3.35 119.26 116.37 2k3i h ALA 55 Ca 0.18 -1.20 -0.06 0.00 0.00 0.00 0.00 54.91 53.84 2k3i h ALA 55 Cb 0.14 0.30 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 2k3i h ALA 55 CO -0.02 1.30 -0.27 0.00 0.00 0.00 0.00 179.25 180.25 2k3i h ALA 56 N 0.68 1.29 -4.17 0.00 0.00 -0.60 -3.42 119.26 113.03 2k3i h ALA 56 Ca -0.23 -0.25 -0.69 0.00 0.00 0.00 0.00 54.91 53.74 2k3i h ALA 56 Cb 1.98 -0.04 -0.25 0.00 0.00 0.00 0.00 17.79 19.47 2k3i h ALA 56 CO 0.13 0.34 -0.80 -1.54 0.00 0.00 0.00 179.25 177.38 2k3i s SER 57 N -6.58 3.76 -1.25 0.00 1.04 -0.56 -4.66 113.70 105.45 2k3i s SER 57 Ca -0.02 -0.27 -0.06 0.00 0.48 0.00 0.00 55.95 56.08 2k3i s SER 57 Cb 0.13 -0.72 0.18 0.00 0.10 0.00 0.00 66.02 65.71 2k3i s SER 57 CO 0.67 0.34 2.07 -1.20 0.98 0.00 0.00 173.24 176.10 2k3i n SER 58 N 2.36 6.90 0.00 7.02 7.64 -1.26 -4.28 113.62 132.00 2k3i n SER 58 Ca -0.17 -3.23 0.00 0.00 1.01 0.00 0.00 58.87 56.49 2k3i n SER 58 Cb 0.52 -1.36 0.00 0.00 -1.01 0.00 0.00 64.21 62.35 2k3i n SER 58 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2k3i n ALA 59 N 2.12 1.78 0.00 -0.43 0.00 -1.26 -5.04 120.51 117.68 2k3i n ALA 59 Ca 0.50 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.94 2k3i n ALA 59 Cb 0.29 0.08 0.00 0.00 0.00 0.00 0.00 19.45 19.83 2k3i n ALA 59 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 2k3i n ASP 60 N -1.49 0.00 -1.51 0.00 8.00 -1.26 -4.24 116.55 116.05 2k3i n ASP 60 Ca 0.00 0.00 0.05 0.00 0.71 0.00 0.00 54.79 55.55 2k3i n ASP 60 Cb 0.17 0.00 0.30 0.00 -0.02 0.00 0.00 41.12 41.56 2k3i n ASP 60 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 2k3i n GLU 61 N 0.00 3.81 0.00 -1.24 1.02 -1.26 -4.98 120.64 117.99 2k3i n GLU 61 Ca 0.00 -2.30 0.00 0.00 -0.02 0.00 0.00 57.16 54.84 2k3i n GLU 61 Cb 0.00 -2.04 0.00 0.00 -0.02 0.00 0.00 31.44 29.38 2k3i n GLU 61 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2k3i n GLY 62 N 0.49 2.77 4.01 0.62 0.00 -1.26 -5.10 105.19 106.72 2k3i n GLY 62 Ca 0.20 -1.75 -0.22 0.00 0.00 0.00 0.00 46.02 44.25 2k3i n GLY 62 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2k3i s ALA 63 N -2.01 4.09 -1.04 4.61 0.00 -1.26 -4.84 121.76 121.31 2k3i s ALA 63 Ca 0.00 -1.95 -0.23 0.00 0.00 0.00 0.00 51.96 49.78 2k3i s ALA 63 Cb 0.00 -1.77 -0.01 0.00 0.00 0.00 0.00 23.12 21.34 2k3i s ALA 63 CO 0.00 -1.31 1.77 -1.12 0.00 0.00 0.00 175.76 175.10 2k3i s SER 64 N -4.75 5.74 -0.33 0.00 0.01 -0.90 -4.86 113.70 108.61 2k3i s SER 64 Ca 0.66 -1.30 -0.12 0.00 1.31 0.00 0.00 55.95 56.50 2k3i s SER 64 Cb -0.05 -2.57 -0.02 0.00 0.21 0.00 0.00 66.02 63.59 2k3i s SER 64 CO 0.43 -2.24 0.23 0.54 0.41 0.00 0.00 173.24 172.61 2k3i s VAL 65 N 7.98 5.20 -0.41 3.43 0.11 -1.26 0.54 120.40 135.99 2k3i s VAL 65 Ca 0.61 -0.21 -0.04 0.00 -2.93 0.00 0.00 61.98 59.40 2k3i s VAL 65 Cb -0.02 -3.65 0.11 0.00 -1.53 0.00 0.00 36.38 31.28 2k3i s VAL 65 CO -0.00 0.02 0.22 0.00 -3.33 0.00 0.00 175.10 172.01 2k3i s ALA 66 N 1.71 3.19 0.14 1.54 0.00 0.69 -4.96 121.76 124.07 2k3i s ALA 66 Ca 0.06 -2.48 0.08 0.00 0.00 0.00 0.00 51.96 49.63 2k3i s ALA 66 Cb -0.17 -2.48 -0.04 0.00 0.00 0.00 0.00 23.12 20.43 2k3i s ALA 66 CO 0.10 -1.79 -0.19 1.52 0.00 0.00 0.00 175.76 175.40 2k3i s TYR 67 N 1.20 1.80 0.03 0.00 1.13 -1.26 -0.32 117.35 119.94 2k3i s TYR 67 Ca 0.07 -0.45 -0.25 0.00 -1.41 0.00 0.00 57.07 55.03 2k3i s TYR 67 Cb -0.23 -0.93 0.06 0.00 -1.10 0.00 0.00 41.96 39.75 2k3i s TYR 67 CO -0.03 0.28 0.58 -1.59 -2.51 0.00 0.00 175.55 172.28 2k3i s LYS 68 N -2.45 1.07 -0.20 -3.49 0.00 0.10 -4.99 119.74 109.80 2k3i s LYS 68 Ca 0.12 -0.11 -0.02 0.00 0.00 0.00 0.00 55.97 55.96 2k3i s LYS 68 Cb -0.07 0.50 -0.00 0.00 0.00 0.00 0.00 37.83 38.25 2k3i s LYS 68 CO 0.06 -0.38 -0.09 0.42 0.00 0.00 0.00 175.35 175.35 2k3i s ILE 69 N -2.21 3.04 -0.43 3.79 1.01 -1.26 -1.45 121.20 123.69 2k3i s ILE 69 Ca -0.06 -0.62 -0.20 0.00 0.00 0.00 0.00 60.65 59.77 2k3i s ILE 69 Cb -0.01 -2.35 0.02 0.00 0.01 0.00 0.00 42.46 40.14 2k3i s ILE 69 CO 0.00 0.47 0.62 -0.75 0.00 0.00 0.00 174.94 175.28 2k3i s LYS 70 N 1.24 3.32 -0.33 2.79 2.47 0.92 -4.92 119.74 125.23 2k3i s LYS 70 Ca 0.03 -0.35 -0.29 0.00 -1.56 0.00 0.00 55.97 53.79 2k3i s LYS 70 Cb -0.14 -3.93 0.00 0.00 -1.46 0.00 0.00 37.83 32.30 2k3i s LYS 70 CO -0.04 -0.96 1.30 -0.51 0.16 0.00 0.00 175.35 175.31 2k3i s ASP 71 N 1.96 6.62 0.51 1.43 1.11 -1.26 -0.76 116.67 126.27 2k3i s ASP 71 Ca 0.22 1.09 0.01 0.00 0.18 0.00 0.00 52.55 54.05 2k3i s ASP 71 Cb -0.14 -2.54 -0.01 0.00 1.07 0.00 0.00 42.92 41.30 2k3i s ASP 71 CO 0.18 -1.15 0.01 -0.76 1.18 0.00 0.00 175.17 174.64 2k3i s LEU 72 N 4.55 2.21 -0.60 1.23 1.43 -0.65 -5.00 118.68 121.84 2k3i s LEU 72 Ca 0.56 -1.69 -0.27 0.00 -1.03 0.00 0.00 54.13 51.70 2k3i s LEU 72 Cb -0.15 -0.65 0.03 0.00 0.03 0.00 0.00 46.19 45.44 2k3i s LEU 72 CO 0.25 -0.90 1.16 -1.61 0.23 0.00 0.00 176.35 175.48 2k3i s GLU 73 N -3.87 3.42 0.00 1.70 8.01 -1.26 -3.80 118.70 122.90 2k3i s GLU 73 Ca 0.04 0.06 0.00 0.00 0.01 0.00 0.00 54.97 55.09 2k3i s GLU 73 Cb 0.01 -4.05 0.00 0.00 -4.31 0.00 0.00 34.13 25.78 2k3i s GLU 73 CO 0.03 -1.73 0.00 0.41 0.01 0.00 0.00 175.26 173.97 2k3i n GLY 74 N 5.13 1.80 3.63 -1.39 0.00 -1.26 -4.97 105.19 108.14 2k3i n GLY 74 Ca 0.06 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.99 2k3i n GLY 74 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2k3i s GLN 75 N -0.57 1.65 0.04 1.61 -2.07 -1.23 -4.73 119.66 114.37 2k3i s GLN 75 Ca 0.00 -1.26 0.01 0.00 -1.82 0.00 0.00 55.36 52.28 2k3i s GLN 75 Cb 0.00 0.50 -0.03 0.00 -1.09 0.00 0.00 33.01 32.39 2k3i s GLN 75 CO 0.00 -0.70 -0.05 0.14 -1.32 0.00 0.00 175.29 173.36 2k3i s VAL 76 N -3.84 0.35 -0.34 3.63 -7.23 0.00 -1.63 120.40 111.35 2k3i s VAL 76 Ca 0.21 -1.30 -0.11 0.00 -1.81 0.00 0.00 61.98 58.97 2k3i s VAL 76 Cb -0.02 -0.84 -0.00 0.00 0.56 0.00 0.00 36.38 36.08 2k3i s VAL 76 CO 0.10 -0.62 0.20 -0.70 -0.31 0.00 0.00 175.10 173.76 2k3i s GLU 77 N -2.36 3.27 -0.44 4.82 2.12 0.06 -0.97 118.70 125.19 2k3i s GLU 77 Ca -0.05 -0.78 -0.19 0.00 0.36 0.00 0.00 54.97 54.30 2k3i s GLU 77 Cb -0.04 -3.70 0.03 0.00 0.26 0.00 0.00 34.13 30.68 2k3i s GLU 77 CO -0.03 -0.50 0.58 -1.17 -0.54 0.00 0.00 175.26 173.60 2k3i s LEU 78 N 1.64 4.68 -0.22 2.70 1.98 0.61 -0.06 118.68 130.01 2k3i s LEU 78 Ca 0.05 -0.52 0.01 0.00 -2.89 0.00 0.00 54.13 50.77 2k3i s LEU 78 Cb -0.18 -2.58 0.05 0.00 0.66 0.00 0.00 46.19 44.14 2k3i s LEU 78 CO 0.08 -0.74 -0.09 -0.62 -1.89 0.00 0.00 176.35 173.09 2k3i s ASP 79 N 2.04 3.66 -0.01 3.68 2.15 -0.53 -1.25 116.67 126.41 2k3i s ASP 79 Ca 0.18 -1.03 0.03 0.00 0.43 0.00 0.00 52.55 52.16 2k3i s ASP 79 Cb -0.16 -1.28 -0.01 0.00 -0.30 0.00 0.00 42.92 41.18 2k3i s ASP 79 CO 0.16 -0.17 -0.09 0.00 -0.17 0.00 0.00 175.17 174.90 2k3i s ALA 80 N 1.35 0.74 -0.26 3.66 0.00 -0.26 -0.72 121.76 126.28 2k3i s ALA 80 Ca -0.03 -0.39 0.01 0.00 0.00 0.00 0.00 51.96 51.55 2k3i s ALA 80 Cb -0.17 -0.19 0.07 0.00 0.00 0.00 0.00 23.12 22.83 2k3i s ALA 80 CO -0.07 0.18 -0.03 0.00 0.00 0.00 0.00 175.76 175.84 2k3i s ALA 81 N -0.21 2.09 -0.38 0.00 0.00 0.57 -0.38 121.76 123.44 2k3i s ALA 81 Ca 0.03 -1.56 -0.16 0.00 0.00 0.00 0.00 51.96 50.27 2k3i s ALA 81 Cb -0.03 -1.53 0.00 0.00 0.00 0.00 0.00 23.12 21.56 2k3i s ALA 81 CO -0.00 -1.29 0.41 -0.06 0.00 0.00 0.00 175.76 174.81 2k3i s PHE 82 N 1.33 3.19 -0.37 0.00 0.40 0.44 -0.22 117.98 122.75 2k3i s PHE 82 Ca -0.03 -0.18 -0.16 0.00 -0.60 0.00 0.00 56.93 55.96 2k3i s PHE 82 Cb -0.19 -2.79 -0.00 0.00 0.51 0.00 0.00 43.02 40.55 2k3i s PHE 82 CO -0.08 -0.57 0.37 0.99 0.70 0.00 0.00 175.22 176.63 2k3i s THR 83 N 2.10 5.16 0.46 0.64 2.01 0.19 0.67 115.64 126.87 2k3i s THR 83 Ca 0.12 -0.13 0.06 0.00 0.31 0.00 0.00 61.69 62.05 2k3i s THR 83 Cb -0.17 -3.88 0.02 0.00 0.01 0.00 0.00 72.50 68.48 2k3i s THR 83 CO 0.13 -0.20 0.63 -0.36 -0.69 0.00 0.00 174.62 174.13 2k3i s PHE 84 N 2.01 2.74 0.14 4.92 0.08 -0.07 -2.12 117.98 125.67 2k3i s PHE 84 Ca 0.11 -0.32 -0.12 0.00 0.12 0.00 0.00 56.93 56.71 2k3i s PHE 84 Cb -0.17 -2.47 -0.02 0.00 -0.57 0.00 0.00 43.02 39.80 2k3i s PHE 84 CO 0.12 -0.58 1.53 0.77 -0.10 0.00 0.00 175.22 176.96 2k3i h SER 85 N 0.47 0.87 -4.11 1.36 0.02 -1.97 -3.44 113.55 106.74 2k3i h SER 85 Ca -0.40 -0.38 -0.39 0.00 -0.84 0.00 0.00 61.79 59.79 2k3i h SER 85 Cb 1.28 -0.24 -0.18 0.00 0.14 0.00 0.00 62.40 63.41 2k3i h SER 85 CO 0.46 1.05 -0.75 0.00 -1.14 0.00 0.00 176.83 176.45 2k3i h GLN 87 N 3.48 0.00 -0.51 0.00 4.15 -1.86 -2.52 115.11 117.85 2k3i h GLN 87 Ca -0.39 0.00 0.10 0.00 0.77 0.00 0.00 58.65 59.13 2k3i h GLN 87 Cb 1.19 0.00 -0.08 0.00 0.21 0.00 0.00 27.48 28.80 2k3i h GLN 87 CO 0.52 0.18 0.02 0.00 -1.93 0.00 0.00 178.83 177.62 2k3i h ALA 88 N 1.82 0.50 -0.01 3.38 0.00 -1.95 0.30 119.26 123.29 2k3i h ALA 88 Ca -0.00 0.14 -0.05 0.00 0.00 0.00 0.00 54.91 55.00 2k3i h ALA 88 Cb 0.36 0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.38 2k3i h ALA 88 CO 0.02 -0.37 -0.24 0.93 0.00 0.00 0.00 179.25 179.58 2k3i h GLU 89 N 0.14 0.02 -0.01 0.00 4.39 -1.72 -1.89 114.58 115.52 2k3i h GLU 89 Ca 0.26 -0.01 -0.03 0.00 0.34 0.00 0.00 59.36 59.92 2k3i h GLU 89 Cb 0.39 -0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.04 2k3i h GLU 89 CO -0.41 0.27 -0.12 1.98 -1.16 0.00 0.00 179.01 179.57 2k3i h MET 90 N 0.02 0.10 -0.31 2.33 4.05 -0.75 -2.73 114.93 117.64 2k3i h MET 90 Ca 0.00 -0.09 -0.11 0.00 -0.28 0.00 0.00 59.70 59.22 2k3i h MET 90 Cb 0.45 0.02 -0.01 0.00 -0.80 0.00 0.00 31.60 31.26 2k3i h MET 90 CO 0.03 0.82 -0.22 -0.84 0.23 0.00 0.00 176.91 176.93 2k3i h ILE 91 N -0.59 1.29 0.00 1.77 3.07 -0.46 -2.71 117.51 119.88 2k3i h ILE 91 Ca -0.01 -1.36 -0.02 0.00 1.55 0.00 0.00 64.86 65.01 2k3i h ILE 91 Cb 0.85 1.49 -0.00 0.00 -0.27 0.00 0.00 36.82 38.88 2k3i h ILE 91 CO 0.02 0.44 -0.11 0.16 -1.05 0.00 0.00 178.15 177.61 2k3i h ILE 92 N 0.46 1.03 0.10 0.16 -0.00 -1.45 0.21 117.51 118.01 2k3i h ILE 92 Ca 0.06 -0.38 -0.00 0.00 -0.00 0.00 0.00 64.86 64.54 2k3i h ILE 92 Cb 0.77 1.21 0.00 0.00 -0.00 0.00 0.00 36.82 38.80 2k3i h ILE 92 CO 0.06 0.11 -0.05 0.15 -0.00 0.00 0.00 178.15 178.42 2k3i h PHE 93 N 0.00 -0.12 0.00 0.16 3.57 -1.18 -0.42 116.94 118.94 2k3i h PHE 93 Ca -0.00 -0.00 -0.15 0.00 3.53 0.00 0.00 57.97 61.35 2k3i h PHE 93 Cb 0.20 0.04 -0.02 0.00 2.79 0.00 0.00 35.95 38.96 2k3i h PHE 93 CO 0.00 0.02 -0.70 1.05 -2.23 0.00 0.00 178.31 176.46 2k3i h GLU 94 N -0.24 0.00 -0.42 1.11 -0.00 -1.15 -2.31 114.58 111.57 2k3i h GLU 94 Ca -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 59.36 59.36 2k3i h GLU 94 Cb 0.20 0.00 -0.02 0.00 -0.00 0.00 0.00 28.75 28.93 2k3i h GLU 94 CO 0.02 0.70 0.26 -0.07 -0.00 0.00 0.00 179.01 179.93 2k3i h LEU 95 N 0.00 0.44 -1.07 3.06 3.38 -0.53 0.11 115.31 120.71 2k3i h LEU 95 Ca -0.01 -0.01 0.02 0.00 0.09 0.00 0.00 57.88 57.98 2k3i h LEU 95 Cb 1.37 -0.10 -0.05 0.00 0.09 0.00 0.00 40.66 41.96 2k3i h LEU 95 CO 0.09 0.32 0.63 0.28 0.09 0.00 0.00 178.44 179.85 2k3i h SER 96 N 0.54 1.06 -0.14 -0.43 0.02 -0.86 0.93 113.55 114.66 2k3i h SER 96 Ca 0.16 -0.02 -0.00 0.00 -0.84 0.00 0.00 61.79 61.09 2k3i h SER 96 Cb -0.03 -0.25 -0.01 0.00 0.14 0.00 0.00 62.40 62.25 2k3i h SER 96 CO -0.05 0.75 0.08 -0.07 -1.14 0.00 0.00 176.83 176.39 2k3i h LEU 97 N 1.24 0.18 -0.88 5.07 3.38 -0.81 -0.06 115.31 123.43 2k3i h LEU 97 Ca 0.37 -0.08 -0.07 0.00 0.09 0.00 0.00 57.88 58.19 2k3i h LEU 97 Cb -0.06 -0.05 -0.02 0.00 0.09 0.00 0.00 40.66 40.62 2k3i h LEU 97 CO -0.10 0.21 0.09 0.03 0.09 0.00 0.00 178.44 178.75 2k3i h ARG 98 N 0.13 0.92 0.00 1.13 3.08 -0.29 0.20 114.38 119.55 2k3i h ARG 98 Ca 0.05 -0.22 -0.11 0.00 0.07 0.00 0.00 59.98 59.77 2k3i h ARG 98 Cb 0.07 -0.12 -0.02 0.00 0.08 0.00 0.00 29.97 29.99 2k3i h ARG 98 CO -0.01 0.85 -0.53 0.77 -1.07 0.00 0.00 179.97 179.99 2k3i h SER 99 N 0.87 0.00 0.00 7.04 0.02 -0.68 -3.30 113.55 117.50 2k3i h SER 99 Ca 0.18 0.00 -0.21 0.00 -0.84 0.00 0.00 61.79 60.92 2k3i h SER 99 Cb 0.39 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 62.90 2k3i h SER 99 CO 0.01 0.53 -1.35 -0.11 -1.14 0.00 0.00 176.83 174.77 2k3i n LEU 100 N -3.27 1.88 -1.84 5.07 7.94 -0.05 -4.34 117.00 122.39 2k3i n LEU 100 Ca 0.02 0.44 -0.09 0.00 -1.11 0.00 0.00 56.01 55.27 2k3i n LEU 100 Cb 0.72 -0.89 -0.09 0.00 0.53 0.00 0.00 43.42 43.69 2k3i n LEU 100 CO 0.41 0.12 1.38 0.00 -1.11 0.00 0.00 177.39 178.18 2k3i n ALA 101 N -3.75 5.47 0.16 1.96 0.00 0.69 -4.49 120.51 120.54 2k3i n ALA 101 Ca -0.30 -1.22 -0.06 0.00 0.00 0.00 0.00 53.44 51.86 2k3i n ALA 101 Cb 0.62 -1.79 -0.03 0.00 0.00 0.00 0.00 19.45 18.25 2k3i n ALA 101 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 2k3i h LEU 102 N 4.12 -0.34 0.00 0.00 3.38 -1.75 -3.45 115.31 117.26 2k3i h LEU 102 Ca 0.14 0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.12 2k3i h LEU 102 Cb 1.26 0.09 0.00 0.00 0.09 0.00 0.00 40.66 42.10 2k3i h LEU 102 CO 0.20 -0.24 0.00 -0.62 0.09 0.00 0.00 178.44 177.87 2k3i n GLU 103 N -3.08 0.00 -2.80 1.13 4.71 -1.26 -2.19 120.64 117.15 2k3i n GLU 103 Ca -0.05 0.00 -0.10 0.00 -0.01 0.00 0.00 57.16 57.00 2k3i n GLU 103 Cb 0.16 0.00 0.07 0.00 -1.01 0.00 0.00 31.44 30.66 2k3i n GLU 103 CO 0.00 0.00 0.00 -2.39 0.09 0.00 0.00 177.13 174.83 2k3i n HIS 104 N 0.00 -1.91 -3.58 -0.32 1.44 -1.26 -5.07 115.22 104.52 2k3i n HIS 104 Ca 0.00 -2.44 -0.40 0.00 -2.01 0.00 0.00 57.72 52.87 2k3i n HIS 104 Cb 0.00 1.10 -0.08 0.00 0.12 0.00 0.00 29.99 31.13 2k3i n HIS 104 CO 0.00 0.00 0.00 -1.01 -2.81 0.00 0.00 176.34 172.52 2k3i s HIS 105 N -0.51 3.48 -0.23 -1.40 3.76 -0.93 -4.81 115.29 114.65 2k3i s HIS 105 Ca 0.26 -2.13 0.04 0.00 -0.15 0.00 0.00 55.06 53.08 2k3i s HIS 105 Cb 0.34 -3.46 -0.04 0.00 1.11 0.00 0.00 32.58 30.53 2k3i s HIS 105 CO -0.06 -0.96 0.21 1.58 -0.85 0.00 0.00 174.74 174.67 2k3i n HIS 106 N 4.42 0.00 1.10 1.40 -0.00 -1.26 -4.59 115.22 116.28 2k3i n HIS 106 Ca -0.01 0.00 0.12 0.00 0.46 0.00 0.00 57.72 58.30 2k3i n HIS 106 Cb 0.41 0.00 0.61 0.00 -0.12 0.00 0.00 29.99 30.89 2k3i n HIS 106 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52 2k3i n HIS 107 N -1.00 0.00 -3.88 1.57 8.25 -1.26 -4.74 115.22 114.16 2k3i n HIS 107 Ca 0.01 0.00 -0.12 0.00 -0.26 0.00 0.00 57.72 57.35 2k3i n HIS 107 Cb 0.07 -0.36 -0.14 0.00 1.12 0.00 0.00 29.99 30.69 2k3i n HIS 107 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 2k3i s HIS 108 N -2.72 0.01 -1.75 4.41 5.04 -1.26 -5.34 115.29 113.69 2k3i s HIS 108 Ca 0.20 -0.02 0.14 0.00 -1.54 0.00 0.00 55.06 53.84 2k3i s HIS 108 Cb 0.17 -0.01 0.11 0.00 0.04 0.00 0.00 32.58 32.89 2k3i s HIS 108 CO 0.42 -0.02 0.94 0.72 -2.34 0.00 0.00 174.74 174.46