#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 -2.59 -3.42 -5.12 0.00 -1.26 -4.98 120.51 103.15 2k3i n ALA 2 Ca 0.00 -0.31 -0.24 0.00 0.00 0.00 0.00 53.44 52.89 2k3i n ALA 2 Cb 0.00 -3.44 -0.10 0.00 0.00 0.00 0.00 19.45 15.91 2k3i n ALA 2 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 177.50 178.91 2k3i s MET 3 N -6.07 0.58 -0.63 0.00 -2.45 -1.26 -5.05 119.30 104.41 2k3i s MET 3 Ca 0.42 -1.13 0.04 0.00 -1.25 0.00 0.00 55.69 53.78 2k3i s MET 3 Cb -0.17 -1.05 0.15 0.00 1.25 0.00 0.00 34.83 35.01 2k3i s MET 3 CO 0.88 -1.20 0.40 0.15 1.05 0.00 0.00 175.02 176.30 2k3i s LYS 4 N 1.23 2.29 -0.33 4.11 1.02 -1.26 -5.04 119.74 121.76 2k3i s LYS 4 Ca 0.18 -3.05 0.03 0.00 0.02 0.00 0.00 55.97 53.14 2k3i s LYS 4 Cb -0.20 -3.40 0.10 0.00 -0.52 0.00 0.00 37.83 33.82 2k3i s LYS 4 CO -0.01 -1.21 0.06 0.34 -0.92 0.00 0.00 175.35 173.60 2k3i s ASP 5 N -0.96 4.61 -0.21 2.83 -1.08 -1.26 -5.09 116.67 115.51 2k3i s ASP 5 Ca 0.22 -2.03 -0.25 0.00 -0.52 0.00 0.00 52.55 49.96 2k3i s ASP 5 Cb -0.13 -1.47 -0.01 0.00 -1.46 0.00 0.00 42.92 39.85 2k3i s ASP 5 CO -0.10 -0.38 0.86 -0.69 0.52 0.00 0.00 175.17 175.37 2k3i s VAL 6 N 1.05 4.84 -0.03 1.11 1.01 -1.26 -5.04 120.40 122.08 2k3i s VAL 6 Ca 0.10 1.65 0.03 0.00 0.00 0.00 0.00 61.98 63.77 2k3i s VAL 6 Cb -0.19 -4.15 -0.00 0.00 0.00 0.00 0.00 36.38 32.04 2k3i s VAL 6 CO -0.11 -0.04 -0.12 0.54 0.00 0.00 0.00 175.10 175.36 2k3i s VAL 7 N 2.58 1.03 -0.28 2.92 0.11 -1.26 -5.13 120.40 120.38 2k3i s VAL 7 Ca 0.37 -0.51 -0.19 0.00 -2.93 0.00 0.00 61.98 58.73 2k3i s VAL 7 Cb -0.16 -0.90 0.08 0.00 -1.53 0.00 0.00 36.38 33.88 2k3i s VAL 7 CO 0.09 0.31 0.74 -0.62 -3.33 0.00 0.00 175.10 172.29 2k3i s ASP 8 N 0.08 -0.83 0.29 3.54 2.15 -1.26 -5.18 116.67 115.46 2k3i s ASP 8 Ca -0.02 1.41 0.11 0.00 0.43 0.00 0.00 52.55 54.47 2k3i s ASP 8 Cb -0.09 1.37 -0.05 0.00 -0.30 0.00 0.00 42.92 43.85 2k3i s ASP 8 CO 0.01 -0.23 -0.15 -1.59 -0.17 0.00 0.00 175.17 173.04 2k3i s LYS 9 N 1.18 1.68 -0.41 4.34 0.00 -1.26 -5.11 119.74 120.17 2k3i s LYS 9 Ca -0.06 -1.81 0.03 0.00 0.00 0.00 0.00 55.97 54.13 2k3i s LYS 9 Cb -0.05 -1.65 0.12 0.00 0.00 0.00 0.00 37.83 36.25 2k3i s LYS 9 CO -0.13 0.24 0.17 0.00 0.00 0.00 0.00 175.35 175.63 2k3i s SER 11 N 0.55 -1.20 0.00 0.00 0.15 -1.26 -4.95 113.70 106.99 2k3i s SER 11 Ca 0.14 -0.67 0.00 0.00 0.70 0.00 0.00 55.95 56.12 2k3i s SER 11 Cb -0.22 1.80 0.00 0.00 -1.71 0.00 0.00 66.02 65.89 2k3i s SER 11 CO -0.07 -0.21 0.00 1.07 1.20 0.00 0.00 173.24 175.23 2k3i n THR 12 N 4.63 0.00 -4.99 6.45 5.66 -1.26 -5.11 114.28 119.65 2k3i n THR 12 Ca 0.09 0.00 -0.32 0.00 -3.05 0.00 0.00 64.05 60.77 2k3i n THR 12 Cb 0.55 0.08 -0.14 0.00 -1.55 0.00 0.00 70.33 69.27 2k3i n THR 12 CO 0.00 0.00 0.00 -0.54 -3.05 0.00 0.00 175.07 171.48 2k3i s LYS 13 N 0.00 2.51 0.00 1.09 1.02 -1.26 -5.06 119.74 118.05 2k3i s LYS 13 Ca 0.00 -0.76 0.00 0.00 0.02 0.00 0.00 55.97 55.23 2k3i s LYS 13 Cb 0.00 -2.32 0.00 0.00 -0.52 0.00 0.00 37.83 34.99 2k3i s LYS 13 CO 0.00 0.55 0.00 0.41 -0.92 0.00 0.00 175.35 175.39 2k3i n GLY 14 N 2.50 -0.76 2.89 -3.33 0.00 -1.26 -5.09 105.19 100.13 2k3i n GLY 14 Ca -0.17 0.72 -0.04 0.00 0.00 0.00 0.00 46.02 46.53 2k3i n GLY 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2k3i n ALA 16 N 0.60 3.00 -3.29 0.00 0.00 -1.26 -4.96 120.51 114.59 2k3i n ALA 16 Ca 0.02 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.04 2k3i n ALA 16 Cb 0.22 0.14 -0.01 0.00 0.00 0.00 0.00 19.45 19.80 2k3i n ALA 16 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.50 177.94 2k3i n ILE 17 N -3.32 4.44 -3.15 0.00 -5.35 -1.26 -4.82 119.36 105.90 2k3i n ILE 17 Ca 0.00 -5.50 0.06 0.00 -0.27 0.00 0.00 62.75 57.04 2k3i n ILE 17 Cb 0.00 -2.37 -0.01 0.00 -1.74 0.00 0.00 39.64 35.52 2k3i n ILE 17 CO 0.00 0.00 0.00 -0.62 -1.76 0.00 0.00 176.55 174.17 2k3i s ASP 18 N -0.07 -0.16 -0.11 7.28 2.15 -1.26 -5.05 116.67 119.45 2k3i s ASP 18 Ca 0.31 0.05 -0.07 0.00 0.43 0.00 0.00 52.55 53.27 2k3i s ASP 18 Cb -0.04 1.11 -0.02 0.00 -0.30 0.00 0.00 42.92 43.67 2k3i s ASP 18 CO -0.03 -0.03 -0.14 -0.38 -0.17 0.00 0.00 175.17 174.42 2k3i n ILE 19 N 5.25 1.15 0.00 4.11 5.41 -1.26 -4.88 119.36 129.13 2k3i n ILE 19 Ca 0.01 0.27 0.00 0.00 1.00 0.00 0.00 62.75 64.04 2k3i n ILE 19 Cb 0.57 -2.22 0.00 0.00 -0.71 0.00 0.00 39.64 37.27 2k3i n ILE 19 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 2k3i n GLY 20 N 1.64 1.60 3.04 7.39 0.00 -1.26 -4.03 105.19 113.57 2k3i n GLY 20 Ca -0.06 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.67 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 -1.81 1.56 0.27 2.61 2.01 -1.26 -5.00 115.64 114.02 2k3i s THR 21 Ca 0.00 -0.64 -0.13 0.00 0.31 0.00 0.00 61.69 61.22 2k3i s THR 21 Cb 0.00 -1.44 -0.08 0.00 0.01 0.00 0.00 72.50 70.98 2k3i s THR 21 CO 0.00 0.45 0.66 0.68 -0.69 0.00 0.00 174.62 175.72 2k3i s VAL 22 N 1.28 4.77 0.00 3.82 -7.23 -1.26 -4.91 120.40 116.87 2k3i s VAL 22 Ca 0.00 0.80 0.00 0.00 -1.81 0.00 0.00 61.98 60.98 2k3i s VAL 22 Cb -0.14 -3.64 0.00 0.00 0.56 0.00 0.00 36.38 33.17 2k3i s VAL 22 CO -0.07 -0.09 0.00 0.00 -0.31 0.00 0.00 175.10 174.63 2k3i n ILE 23 N -0.14 0.00 -1.94 -0.62 3.06 -1.26 -5.15 119.36 113.31 2k3i n ILE 23 Ca 0.02 0.00 -0.01 0.00 -2.50 0.00 0.00 62.75 60.25 2k3i n ILE 23 Cb 0.53 -0.02 -0.01 0.00 0.54 0.00 0.00 39.64 40.68 2k3i n ILE 23 CO 0.00 0.00 0.00 0.47 -2.50 0.00 0.00 176.55 174.52 2k3i n ASP 24 N -2.20 -5.09 -4.86 9.51 9.92 -1.26 -5.01 116.55 117.55 2k3i n ASP 24 Ca 0.00 1.08 -0.31 0.00 -0.53 0.00 0.00 54.79 55.03 2k3i n ASP 24 Cb 0.00 -3.65 0.02 0.00 -0.64 0.00 0.00 41.12 36.85 2k3i n ASP 24 CO 0.00 0.00 0.00 0.20 0.13 0.00 0.00 177.20 177.53 2k3i s ASN 25 N -0.39 6.05 0.20 -2.24 -0.87 -1.26 -4.97 114.94 111.46 2k3i s ASN 25 Ca -0.05 1.42 0.24 0.00 -1.57 0.00 0.00 52.86 52.89 2k3i s ASN 25 Cb 0.00 -2.42 0.26 0.00 -0.02 0.00 0.00 41.25 39.07 2k3i s ASN 25 CO 0.14 -0.98 1.30 -2.24 -2.57 0.00 0.00 177.10 172.75 2k3i h ASP 26 N -0.40 0.00 -5.10 -1.22 2.03 -1.98 -3.48 116.42 106.28 2k3i h ASP 26 Ca -0.44 -0.09 0.00 0.00 -0.73 0.00 0.00 57.03 55.77 2k3i h ASP 26 Cb 1.20 0.00 -0.08 0.00 -0.83 0.00 0.00 39.33 39.62 2k3i h ASP 26 CO 0.62 0.05 0.07 0.54 -1.03 0.00 0.00 179.24 179.48 2k3i s ASN 27 N -4.92 -0.22 -0.08 4.15 2.20 -1.26 -5.05 114.94 109.76 2k3i s ASN 27 Ca 0.04 -0.64 0.19 0.00 -0.94 0.00 0.00 52.86 51.51 2k3i s ASN 27 Cb 0.11 0.64 0.67 0.00 -2.00 0.00 0.00 41.25 40.66 2k3i s ASN 27 CO 0.73 -1.19 1.56 0.00 -2.94 0.00 0.00 177.10 175.27 2k3i s THR 29 N -1.61 5.31 -0.48 0.00 2.01 -1.26 -2.44 115.64 117.17 2k3i s THR 29 Ca 0.48 0.16 -0.16 0.00 0.31 0.00 0.00 61.69 62.48 2k3i s THR 29 Cb 0.29 -3.49 0.07 0.00 0.01 0.00 0.00 72.50 69.38 2k3i s THR 29 CO 0.26 0.31 0.45 -0.55 -0.69 0.00 0.00 174.62 174.40 2k3i s SER 30 N 1.32 6.17 -0.26 3.53 0.15 0.17 -4.91 113.70 119.86 2k3i s SER 30 Ca 0.07 -1.24 -0.10 0.00 0.70 0.00 0.00 55.95 55.38 2k3i s SER 30 Cb -0.14 -2.21 -0.05 0.00 -1.71 0.00 0.00 66.02 61.91 2k3i s SER 30 CO 0.07 -0.71 0.15 -0.54 1.20 0.00 0.00 173.24 173.41 2k3i s LYS 31 N 1.88 3.93 -0.17 5.44 -0.14 -1.26 -0.09 119.74 129.33 2k3i s LYS 31 Ca 0.07 -0.34 0.01 0.00 -1.36 0.00 0.00 55.97 54.35 2k3i s LYS 31 Cb -0.23 -3.54 0.03 0.00 -1.68 0.00 0.00 37.83 32.41 2k3i s LYS 31 CO 0.08 -0.09 -0.13 0.12 -0.76 0.00 0.00 175.35 174.57 2k3i s PHE 32 N 1.47 2.30 -0.26 3.18 5.36 0.39 -4.97 117.98 125.44 2k3i s PHE 32 Ca 0.07 -1.40 0.01 0.00 -0.96 0.00 0.00 56.93 54.65 2k3i s PHE 32 Cb -0.15 -1.62 0.07 0.00 -0.34 0.00 0.00 43.02 40.98 2k3i s PHE 32 CO 0.07 -0.71 -0.01 -1.12 -1.46 0.00 0.00 175.22 172.00 2k3i s SER 33 N 1.44 4.04 0.02 6.13 0.01 -1.25 0.13 113.70 124.22 2k3i s SER 33 Ca 0.02 -1.42 0.04 0.00 1.31 0.00 0.00 55.95 55.90 2k3i s SER 33 Cb -0.14 -1.21 -0.02 0.00 0.21 0.00 0.00 66.02 64.86 2k3i s SER 33 CO -0.10 -0.29 -0.11 -0.60 0.41 0.00 0.00 173.24 172.56 2k3i s ARG 34 N 1.34 0.76 -0.14 12.44 3.00 -0.20 -4.96 118.95 131.19 2k3i s ARG 34 Ca -0.01 -0.60 -0.15 0.00 -1.00 0.00 0.00 55.73 53.98 2k3i s ARG 34 Cb -0.19 -0.71 -0.05 0.00 0.00 0.00 0.00 34.95 34.01 2k3i s ARG 34 CO -0.09 0.18 0.35 -0.06 0.00 0.00 0.00 175.30 175.67 2k3i s PHE 35 N -0.73 3.49 0.22 5.12 0.08 -1.26 -0.23 117.98 124.67 2k3i s PHE 35 Ca -0.00 0.69 0.11 0.00 0.12 0.00 0.00 56.93 57.85 2k3i s PHE 35 Cb -0.07 -2.40 -0.05 0.00 -0.57 0.00 0.00 43.02 39.94 2k3i s PHE 35 CO 0.01 0.24 -0.21 -0.06 -0.10 0.00 0.00 175.22 175.09 2k3i s PHE 36 N 0.45 2.21 0.19 0.36 0.08 0.14 -4.89 117.98 116.50 2k3i s PHE 36 Ca 0.19 -0.37 -0.14 0.00 0.12 0.00 0.00 56.93 56.73 2k3i s PHE 36 Cb -0.14 -1.04 0.18 0.00 -0.57 0.00 0.00 43.02 41.45 2k3i s PHE 36 CO 0.06 0.55 1.66 0.00 -0.10 0.00 0.00 175.22 177.40 2k3i h ALA 37 N 2.83 0.41 -2.35 5.36 0.00 -1.88 0.23 119.26 123.86 2k3i h ALA 37 Ca -0.43 0.17 -0.32 0.00 0.00 0.00 0.00 54.91 54.33 2k3i h ALA 37 Cb 1.23 0.32 -0.15 0.00 0.00 0.00 0.00 17.79 19.19 2k3i h ALA 37 CO 0.53 -0.42 -0.63 0.95 0.00 0.00 0.00 179.25 179.69 2k3i s THR 38 N -6.19 0.52 0.27 0.00 -4.23 -1.26 -3.52 115.64 101.22 2k3i s THR 38 Ca -0.14 -1.99 0.37 0.00 -1.18 0.00 0.00 61.69 58.75 2k3i s THR 38 Cb 0.16 -2.48 0.40 0.00 1.34 0.00 0.00 72.50 71.92 2k3i s THR 38 CO 0.72 -0.13 2.10 0.08 -0.54 0.00 0.00 174.62 176.86 2k3i h ARG 39 N 2.50 0.00 -0.04 3.99 0.11 -1.92 -1.72 114.38 117.30 2k3i h ARG 39 Ca -0.38 0.00 -0.00 0.00 0.10 0.00 0.00 59.98 59.70 2k3i h ARG 39 Cb 1.24 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 32.31 2k3i h ARG 39 CO 0.60 0.00 0.02 0.93 0.10 0.00 0.00 179.97 181.62 2k3i h GLU 40 N 0.00 0.06 -0.18 0.08 4.39 -1.97 -2.67 114.58 114.29 2k3i h GLU 40 Ca 0.00 -0.01 0.05 0.00 0.34 0.00 0.00 59.36 59.74 2k3i h GLU 40 Cb 0.31 -0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 28.94 2k3i h GLU 40 CO 0.00 0.17 0.14 0.93 -1.16 0.00 0.00 179.01 179.09 2k3i h GLU 41 N -0.06 0.00 -0.06 2.33 4.39 -1.70 0.12 114.58 119.60 2k3i h GLU 41 Ca 0.01 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.69 2k3i h GLU 41 Cb 0.13 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 28.78 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 1.90 0.09 -0.69 3.43 0.00 -1.35 -1.35 119.26 121.30 2k3i h ALA 42 Ca 0.09 -0.25 -0.04 0.00 0.00 0.00 0.00 54.91 54.71 2k3i h ALA 42 Cb 0.36 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.10 2k3i h ALA 42 CO -0.00 -0.15 0.26 0.93 0.00 0.00 0.00 179.25 180.29 2k3i h GLU 43 N -0.27 1.02 -0.82 0.00 4.39 -1.02 -1.64 114.58 116.24 2k3i h GLU 43 Ca 0.01 -0.18 -0.01 0.00 0.34 0.00 0.00 59.36 59.53 2k3i h GLU 43 Cb 0.50 -0.17 -0.04 0.00 -0.10 0.00 0.00 28.75 28.94 2k3i h GLU 43 CO 0.01 0.84 0.49 0.77 -1.16 0.00 0.00 179.01 179.96 2k3i h SER 44 N 1.00 0.98 -0.20 1.42 0.02 -0.63 0.17 113.55 116.31 2k3i h SER 44 Ca 0.23 -0.06 -0.19 0.00 -0.84 0.00 0.00 61.79 60.93 2k3i h SER 44 Cb 0.21 -0.25 0.00 0.00 0.14 0.00 0.00 62.40 62.50 2k3i h SER 44 CO -0.02 0.76 -0.61 0.15 -1.14 0.00 0.00 176.83 175.97 2k3i h PHE 45 N 1.13 1.04 0.00 3.45 3.57 -0.90 -3.02 116.94 122.22 2k3i h PHE 45 Ca 0.29 -0.40 -0.08 0.00 3.53 0.00 0.00 57.97 61.32 2k3i h PHE 45 Cb -0.04 -0.19 -0.01 0.00 2.79 0.00 0.00 35.95 38.50 2k3i h PHE 45 CO 0.00 1.22 -0.38 1.98 -2.23 0.00 0.00 178.31 178.90 2k3i h MET 46 N 0.61 0.00 -0.16 1.11 4.05 -0.72 -2.49 114.93 117.32 2k3i h MET 46 Ca -0.00 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.42 2k3i h MET 46 Cb 1.22 0.00 -0.01 0.00 -0.80 0.00 0.00 31.60 32.01 2k3i h MET 46 CO 0.13 0.38 0.10 1.15 0.23 0.00 0.00 176.91 178.90 2k3i h THR 47 N 0.00 1.03 0.00 -0.77 2.02 -0.54 -0.75 112.91 113.91 2k3i h THR 47 Ca -0.00 -0.07 -0.10 0.00 0.77 0.00 0.00 66.41 67.01 2k3i h THR 47 Cb 0.68 0.81 -0.01 0.00 -1.74 0.00 0.00 68.15 67.88 2k3i h THR 47 CO 0.05 0.04 -0.47 0.07 0.37 0.00 0.00 175.52 175.58 2k3i h LYS 48 N 0.21 0.00 -0.37 6.66 2.10 -1.56 -2.76 116.57 120.84 2k3i h LYS 48 Ca 0.06 0.00 -0.04 0.00 -2.00 0.00 0.00 60.65 58.67 2k3i h LYS 48 Cb -0.01 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.30 2k3i h LYS 48 CO -0.02 0.47 0.06 -0.07 -2.00 0.00 0.00 179.45 177.89 2k3i h LEU 49 N 0.00 0.51 -0.36 7.07 -0.00 -0.94 -2.62 115.31 118.97 2k3i h LEU 49 Ca -0.00 -0.08 0.07 0.00 -0.00 0.00 0.00 57.88 57.86 2k3i h LEU 49 Cb 1.02 -0.13 -0.06 0.00 -0.00 0.00 0.00 40.66 41.49 2k3i h LEU 49 CO 0.06 0.54 -0.03 0.11 -0.00 0.00 0.00 178.44 179.13 2k3i h LYS 50 N 0.54 0.06 -0.24 1.13 6.56 -0.85 0.19 116.57 123.98 2k3i h LYS 50 Ca 0.12 -0.00 -0.00 0.00 -1.06 0.00 0.00 60.65 59.71 2k3i h LYS 50 Cb 0.26 -0.01 -0.01 0.00 -0.57 0.00 0.00 32.23 31.89 2k3i h LYS 50 CO 0.00 0.04 0.14 0.93 -2.06 0.00 0.00 179.45 178.50 2k3i h GLU 51 N 0.07 0.32 0.01 3.15 5.08 -1.58 -2.47 114.58 119.15 2k3i h GLU 51 Ca 0.18 -0.03 -0.00 0.00 -1.00 0.00 0.00 59.36 58.50 2k3i h GLU 51 Cb 0.25 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.44 2k3i h GLU 51 CO -0.32 0.27 -0.00 -0.07 -1.00 0.00 0.00 179.01 177.88 2k3i h LEU 52 N 0.29 -0.01 -1.25 1.33 3.38 -1.08 -2.49 115.31 115.47 2k3i h LEU 52 Ca 0.08 -0.15 0.04 0.00 0.09 0.00 0.00 57.88 57.94 2k3i h LEU 52 Cb 0.03 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 40.74 2k3i h LEU 52 CO -0.02 0.15 0.52 0.00 0.09 0.00 0.00 178.44 179.19 2k3i h ALA 53 N 0.83 1.53 -0.28 1.53 0.00 -0.61 0.15 119.26 122.42 2k3i h ALA 53 Ca -0.00 -0.04 -0.12 0.00 0.00 0.00 0.00 54.91 54.76 2k3i h ALA 53 Cb 0.16 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 2k3i h ALA 53 CO 0.00 0.38 -0.31 0.00 0.00 0.00 0.00 179.25 179.32 2k3i h ALA 54 N 1.54 0.94 0.00 0.00 0.00 -1.27 -2.51 119.26 117.97 2k3i h ALA 54 Ca 0.32 -0.39 -0.25 0.00 0.00 0.00 0.00 54.91 54.59 2k3i h ALA 54 Cb 0.06 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 17.69 2k3i h ALA 54 CO -0.10 0.61 -1.37 0.00 0.00 0.00 0.00 179.25 178.39 2k3i h ALA 55 N 1.17 0.58 0.03 0.00 0.00 -0.90 -3.39 119.26 116.74 2k3i h ALA 55 Ca 0.06 -1.21 -0.00 0.00 0.00 0.00 0.00 54.91 53.76 2k3i h ALA 55 Cb 0.79 0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.76 2k3i h ALA 55 CO 0.06 1.43 -0.01 0.00 0.00 0.00 0.00 179.25 180.73 2k3i h ALA 56 N 1.00 -0.04 -2.70 0.00 0.00 -0.70 -3.46 119.26 113.36 2k3i h ALA 56 Ca -0.16 -0.35 -0.49 0.00 0.00 0.00 0.00 54.91 53.91 2k3i h ALA 56 Cb 1.90 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 19.70 2k3i h ALA 56 CO 0.10 -0.08 0.39 0.45 0.00 0.00 0.00 179.25 180.11 2k3i s SER 57 N -5.93 7.42 0.09 0.00 0.15 -0.95 -4.74 113.70 109.73 2k3i s SER 57 Ca -0.15 2.04 0.21 0.00 0.70 0.00 0.00 55.95 58.74 2k3i s SER 57 Cb -0.01 -2.61 0.85 0.00 -1.71 0.00 0.00 66.02 62.53 2k3i s SER 57 CO 0.56 -0.01 1.65 -1.54 1.20 0.00 0.00 173.24 175.09 2k3i n SER 58 N 1.14 0.25 0.09 5.45 3.41 -1.26 -1.45 113.62 121.25 2k3i n SER 58 Ca -0.01 0.55 0.12 0.00 -0.26 0.00 0.00 58.87 59.27 2k3i n SER 58 Cb 0.47 -0.61 0.45 0.00 -0.26 0.00 0.00 64.21 64.27 2k3i n SER 58 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2k3i n ALA 59 N -1.60 1.98 0.00 7.33 0.00 -1.26 -4.90 120.51 122.06 2k3i n ALA 59 Ca 0.04 0.01 0.00 0.00 0.00 0.00 0.00 53.44 53.49 2k3i n ALA 59 Cb 0.24 -1.41 0.00 0.00 0.00 0.00 0.00 19.45 18.28 2k3i n ALA 59 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 2k3i n ASP 60 N -2.07 0.00 -0.36 0.00 2.03 -0.53 -4.50 116.55 111.12 2k3i n ASP 60 Ca 0.04 0.00 0.09 0.00 0.52 0.00 0.00 54.79 55.44 2k3i n ASP 60 Cb 0.31 0.00 0.39 0.00 -0.72 0.00 0.00 41.12 41.10 2k3i n ASP 60 CO 0.00 0.00 0.00 -0.62 -1.92 0.00 0.00 177.20 174.66 2k3i n GLU 61 N 0.00 1.47 -0.31 -0.67 1.02 -1.26 -4.16 120.64 116.73 2k3i n GLU 61 Ca 0.00 -0.71 0.00 0.00 -0.02 0.00 0.00 57.16 56.43 2k3i n GLU 61 Cb 0.00 -1.33 0.00 0.00 -0.02 0.00 0.00 31.44 30.09 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 0.98 0.83 7.00 0.62 0.00 -1.22 -4.74 105.19 108.65 2k3i n GLY 62 Ca 0.14 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.16 2k3i n GLY 62 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2k3i n ALA 63 N -1.07 0.00 -1.93 4.61 0.00 -1.26 -4.49 120.51 116.36 2k3i n ALA 63 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.02 2k3i n ALA 63 Cb 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.42 2k3i n ALA 63 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 2k3i s SER 64 N -4.00 5.74 -0.16 0.00 0.01 -1.13 -4.89 113.70 109.28 2k3i s SER 64 Ca 0.00 1.31 0.01 0.00 1.31 0.00 0.00 55.95 58.58 2k3i s SER 64 Cb 0.00 -2.52 0.00 0.00 0.21 0.00 0.00 66.02 63.71 2k3i s SER 64 CO 0.00 -1.83 -0.17 0.54 0.41 0.00 0.00 173.24 172.19 2k3i s VAL 65 N 7.41 2.49 0.00 3.43 0.11 -1.26 -1.10 120.40 131.49 2k3i s VAL 65 Ca 0.82 -0.82 -0.00 0.00 -2.93 0.00 0.00 61.98 59.05 2k3i s VAL 65 Cb -0.23 -2.05 -0.01 0.00 -1.53 0.00 0.00 36.38 32.57 2k3i s VAL 65 CO 0.33 0.52 -0.00 0.00 -3.33 0.00 0.00 175.10 172.62 2k3i s ALA 66 N 0.90 0.02 0.02 1.54 0.00 -0.32 -5.02 121.76 118.89 2k3i s ALA 66 Ca -0.04 -0.17 -0.21 0.00 0.00 0.00 0.00 51.96 51.54 2k3i s ALA 66 Cb -0.15 0.04 0.04 0.00 0.00 0.00 0.00 23.12 23.05 2k3i s ALA 66 CO -0.02 -0.06 0.47 1.52 0.00 0.00 0.00 175.76 177.67 2k3i s TYR 67 N -0.48 -0.36 0.15 0.00 1.13 -1.26 0.47 117.35 116.99 2k3i s TYR 67 Ca -0.05 0.46 0.04 0.00 -1.41 0.00 0.00 57.07 56.11 2k3i s TYR 67 Cb -0.03 0.26 -0.04 0.00 -1.10 0.00 0.00 41.96 41.04 2k3i s TYR 67 CO -0.00 -0.56 -0.10 0.15 -2.51 0.00 0.00 175.55 172.53 2k3i s LYS 68 N -2.00 1.06 -0.26 -3.49 1.02 -0.02 -4.99 119.74 111.07 2k3i s LYS 68 Ca -0.08 -1.45 -0.01 0.00 0.02 0.00 0.00 55.97 54.44 2k3i s LYS 68 Cb -0.02 -0.62 0.08 0.00 -0.52 0.00 0.00 37.83 36.76 2k3i s LYS 68 CO 0.01 0.07 0.06 0.42 -0.92 0.00 0.00 175.35 174.99 2k3i s ILE 69 N -3.33 0.82 -0.24 2.17 1.01 -1.25 -1.26 121.20 119.10 2k3i s ILE 69 Ca 0.17 -1.09 -0.12 0.00 0.00 0.00 0.00 60.65 59.62 2k3i s ILE 69 Cb 0.03 -1.46 -0.05 0.00 0.01 0.00 0.00 42.46 40.99 2k3i s ILE 69 CO 0.01 -0.45 0.22 -0.75 0.00 0.00 0.00 174.94 173.96 2k3i s LYS 70 N 1.68 4.06 0.08 2.79 2.20 -0.49 -4.90 119.74 125.16 2k3i s LYS 70 Ca 0.04 -0.18 -0.30 0.00 -0.36 0.00 0.00 55.97 55.17 2k3i s LYS 70 Cb -0.17 -3.57 -0.06 0.00 -1.51 0.00 0.00 37.83 32.52 2k3i s LYS 70 CO -0.17 -0.02 1.11 0.16 -0.36 0.00 0.00 175.35 176.06 2k3i s ASP 71 N 1.23 7.22 0.13 1.43 -4.77 -1.26 -0.14 116.67 120.50 2k3i s ASP 71 Ca 0.10 1.94 0.01 0.00 -3.30 0.00 0.00 52.55 51.30 2k3i s ASP 71 Cb -0.14 -2.58 -0.00 0.00 -1.09 0.00 0.00 42.92 39.10 2k3i s ASP 71 CO 0.07 -0.33 0.02 0.18 0.70 0.00 0.00 175.17 175.81 2k3i n LEU 72 N 3.44 0.00 -4.54 2.11 4.77 0.32 -4.93 117.00 118.17 2k3i n LEU 72 Ca 0.06 -0.92 -0.43 0.00 -0.03 0.00 0.00 56.01 54.70 2k3i n LEU 72 Cb 0.47 0.22 -0.04 0.00 -2.33 0.00 0.00 43.42 41.75 2k3i n LEU 72 CO 0.54 -0.14 0.84 -0.70 -1.33 0.00 0.00 177.39 176.60 2k3i s GLU 73 N -2.49 3.40 0.00 3.23 -6.30 -1.26 -3.72 118.70 111.56 2k3i s GLU 73 Ca 0.03 -0.08 0.00 0.00 -2.50 0.00 0.00 54.97 52.42 2k3i s GLU 73 Cb 0.00 -4.03 0.00 0.00 0.00 0.00 0.00 34.13 30.10 2k3i s GLU 73 CO 0.02 -1.51 0.00 0.41 0.02 0.00 0.00 175.26 174.21 2k3i n GLY 74 N 5.08 1.11 3.81 -1.50 0.00 -1.26 -4.96 105.19 107.48 2k3i n GLY 74 Ca 0.04 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 46.01 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 -0.23 1.50 0.17 1.61 -2.07 -1.23 -4.65 119.66 114.76 2k3i s GLN 75 Ca 0.00 -0.83 0.05 0.00 -1.82 0.00 0.00 55.36 52.76 2k3i s GLN 75 Cb 0.00 0.51 -0.05 0.00 -1.09 0.00 0.00 33.01 32.39 2k3i s GLN 75 CO 0.00 -0.69 -0.09 0.14 -1.32 0.00 0.00 175.29 173.33 2k3i s VAL 76 N -3.61 1.22 -0.34 3.63 -7.23 0.80 -0.52 120.40 114.35 2k3i s VAL 76 Ca 0.12 -2.08 -0.12 0.00 -1.81 0.00 0.00 61.98 58.09 2k3i s VAL 76 Cb -0.04 -1.95 -0.00 0.00 0.56 0.00 0.00 36.38 34.95 2k3i s VAL 76 CO 0.05 -0.66 0.21 -0.70 -0.31 0.00 0.00 175.10 173.68 2k3i s GLU 77 N -3.75 3.29 -0.40 4.82 2.12 0.80 -0.69 118.70 124.90 2k3i s GLU 77 Ca 0.19 -0.77 -0.18 0.00 0.36 0.00 0.00 54.97 54.58 2k3i s GLU 77 Cb 0.03 -3.72 0.01 0.00 0.26 0.00 0.00 34.13 30.71 2k3i s GLU 77 CO 0.03 -0.50 0.48 -1.17 -0.54 0.00 0.00 175.26 173.56 2k3i s LEU 78 N 1.65 4.66 -0.31 2.70 1.98 0.68 -1.40 118.68 128.65 2k3i s LEU 78 Ca 0.05 -0.46 0.02 0.00 -2.89 0.00 0.00 54.13 50.85 2k3i s LEU 78 Cb -0.18 -2.48 0.07 0.00 0.66 0.00 0.00 46.19 44.27 2k3i s LEU 78 CO 0.08 -0.58 -0.01 -0.62 -1.89 0.00 0.00 176.35 173.34 2k3i s ASP 79 N 1.83 4.72 -0.12 3.68 -1.08 -0.39 -1.04 116.67 124.27 2k3i s ASP 79 Ca 0.15 -1.65 -0.03 0.00 -0.52 0.00 0.00 52.55 50.50 2k3i s ASP 79 Cb -0.16 -1.64 -0.03 0.00 -1.46 0.00 0.00 42.92 39.63 2k3i s ASP 79 CO 0.14 -0.30 -0.02 0.00 0.52 0.00 0.00 175.17 175.52 2k3i s ALA 80 N 1.08 3.13 -0.23 3.66 0.00 0.12 -0.84 121.76 128.68 2k3i s ALA 80 Ca -0.01 -0.82 0.01 0.00 0.00 0.00 0.00 51.96 51.14 2k3i s ALA 80 Cb -0.20 -1.51 0.06 0.00 0.00 0.00 0.00 23.12 21.47 2k3i s ALA 80 CO -0.05 0.39 -0.05 0.00 0.00 0.00 0.00 175.76 176.05 2k3i s ALA 81 N -0.24 1.93 0.13 0.00 0.00 0.18 -0.46 121.76 123.29 2k3i s ALA 81 Ca 0.05 -1.33 0.06 0.00 0.00 0.00 0.00 51.96 50.74 2k3i s ALA 81 Cb -0.13 -1.42 -0.04 0.00 0.00 0.00 0.00 23.12 21.53 2k3i s ALA 81 CO 0.02 -1.19 -0.01 -0.06 0.00 0.00 0.00 175.76 174.53 2k3i s PHE 82 N 1.41 2.91 -0.25 0.00 0.40 0.87 -1.17 117.98 122.15 2k3i s PHE 82 Ca -0.06 -0.08 -0.03 0.00 -0.60 0.00 0.00 56.93 56.16 2k3i s PHE 82 Cb -0.19 -1.47 0.08 0.00 0.51 0.00 0.00 43.02 41.96 2k3i s PHE 82 CO -0.06 0.49 0.10 0.99 0.70 0.00 0.00 175.22 177.43 2k3i s THR 83 N -1.46 0.21 0.50 0.64 2.01 -0.26 0.44 115.64 117.71 2k3i s THR 83 Ca 0.26 -0.72 -0.04 0.00 0.31 0.00 0.00 61.69 61.50 2k3i s THR 83 Cb -0.11 -1.03 -0.02 0.00 0.01 0.00 0.00 72.50 71.35 2k3i s THR 83 CO 0.18 -0.53 0.77 -0.36 -0.69 0.00 0.00 174.62 173.99 2k3i s PHE 84 N 1.97 3.39 0.28 4.92 0.08 -1.02 -2.83 117.98 124.78 2k3i s PHE 84 Ca 0.06 0.60 0.06 0.00 0.12 0.00 0.00 56.93 57.77 2k3i s PHE 84 Cb -0.16 -2.40 0.42 0.00 -0.57 0.00 0.00 43.02 40.30 2k3i s PHE 84 CO -0.24 -0.42 1.67 0.77 -0.10 0.00 0.00 175.22 176.90 2k3i h SER 85 N 0.19 0.25 -5.10 1.36 0.02 -1.98 -3.45 113.55 104.84 2k3i h SER 85 Ca -0.47 -0.11 -0.12 0.00 -0.84 0.00 0.00 61.79 60.25 2k3i h SER 85 Cb 1.23 -0.07 -0.17 0.00 0.14 0.00 0.00 62.40 63.53 2k3i h SER 85 CO 0.60 0.67 -0.49 0.00 -1.14 0.00 0.00 176.83 176.47 2k3i h GLN 87 N 3.48 0.00 -0.59 0.00 4.15 -1.93 -2.30 115.11 117.92 2k3i h GLN 87 Ca -0.33 0.00 0.06 0.00 0.77 0.00 0.00 58.65 59.15 2k3i h GLN 87 Cb 1.18 0.00 -0.05 0.00 0.21 0.00 0.00 27.48 28.82 2k3i h GLN 87 CO 0.52 0.07 0.30 0.00 -1.93 0.00 0.00 178.83 177.78 2k3i h ALA 88 N 1.93 0.77 0.00 3.38 0.00 -1.99 0.14 119.26 123.49 2k3i h ALA 88 Ca -0.00 0.03 -0.14 0.00 0.00 0.00 0.00 54.91 54.80 2k3i h ALA 88 Cb 0.43 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.13 2k3i h ALA 88 CO 0.01 -0.05 -0.77 1.05 0.00 0.00 0.00 179.25 179.49 2k3i h GLU 89 N 0.56 0.00 0.62 0.00 4.11 -1.79 -3.26 114.58 114.82 2k3i h GLU 89 Ca 0.27 0.00 -0.03 0.00 0.07 0.00 0.00 59.36 59.67 2k3i h GLU 89 Cb 0.20 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.45 2k3i h GLU 89 CO -0.19 0.54 -0.30 1.98 0.07 0.00 0.00 179.01 181.11 2k3i h MET 90 N 0.00 -0.80 -0.43 1.06 4.05 -0.78 -2.14 114.93 115.89 2k3i h MET 90 Ca -0.04 0.05 0.01 0.00 -0.28 0.00 0.00 59.70 59.44 2k3i h MET 90 Cb 1.49 0.18 -0.02 0.00 -0.80 0.00 0.00 31.60 32.45 2k3i h MET 90 CO 0.07 -0.49 0.28 -0.84 0.23 0.00 0.00 176.91 176.16 2k3i h ILE 91 N -0.95 1.10 0.00 1.77 3.07 -0.88 -2.34 117.51 119.28 2k3i h ILE 91 Ca -0.08 -0.20 -0.09 0.00 1.55 0.00 0.00 64.86 66.04 2k3i h ILE 91 Cb 0.67 0.48 -0.01 0.00 -0.27 0.00 0.00 36.82 37.69 2k3i h ILE 91 CO 0.14 0.10 -0.42 0.16 -1.05 0.00 0.00 178.15 177.08 2k3i h ILE 92 N 0.57 1.27 0.17 0.16 -0.00 -1.62 -1.44 117.51 116.62 2k3i h ILE 92 Ca 0.16 -1.47 -0.01 0.00 -0.00 0.00 0.00 64.86 63.55 2k3i h ILE 92 Cb -0.05 1.80 0.00 0.00 -0.00 0.00 0.00 36.82 38.56 2k3i h ILE 92 CO -0.04 0.41 -0.08 0.15 -0.00 0.00 0.00 178.15 178.59 2k3i h PHE 93 N 0.00 -0.22 0.00 0.16 3.57 -0.85 0.82 116.94 120.41 2k3i h PHE 93 Ca -0.00 -0.01 -0.12 0.00 3.53 0.00 0.00 57.97 61.37 2k3i h PHE 93 Cb 0.76 0.07 -0.02 0.00 2.79 0.00 0.00 35.95 39.56 2k3i h PHE 93 CO 0.00 0.09 -0.57 1.05 -2.23 0.00 0.00 178.31 176.64 2k3i h GLU 94 N -0.52 0.00 -0.21 1.11 4.11 -1.40 -1.18 114.58 116.48 2k3i h GLU 94 Ca -0.02 0.00 -0.03 0.00 0.07 0.00 0.00 59.36 59.38 2k3i h GLU 94 Cb 0.40 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.64 2k3i h GLU 94 CO 0.04 0.57 0.01 -0.07 0.07 0.00 0.00 179.01 179.64 2k3i h LEU 95 N 0.00 0.36 -1.80 3.06 3.38 -1.23 -2.94 115.31 116.14 2k3i h LEU 95 Ca -0.01 -0.29 -0.02 0.00 0.09 0.00 0.00 57.88 57.65 2k3i h LEU 95 Cb 1.10 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 41.75 2k3i h LEU 95 CO 0.07 0.56 -0.09 -1.28 0.09 0.00 0.00 178.44 177.80 2k3i h SER 96 N 0.14 0.00 0.05 -0.43 0.87 -0.52 0.04 113.55 113.71 2k3i h SER 96 Ca 0.06 0.00 -0.00 0.00 -1.23 0.00 0.00 61.79 60.62 2k3i h SER 96 Cb 0.37 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.33 2k3i h SER 96 CO 0.01 0.09 -0.02 -0.07 -0.53 0.00 0.00 176.83 176.31 2k3i h LEU 97 N 0.00 -0.05 -0.78 2.23 3.38 -1.05 0.12 115.31 119.16 2k3i h LEU 97 Ca -0.00 -0.09 -0.13 0.00 0.09 0.00 0.00 57.88 57.75 2k3i h LEU 97 Cb 0.41 0.01 -0.02 0.00 0.09 0.00 0.00 40.66 41.16 2k3i h LEU 97 CO 0.01 0.06 -0.60 0.03 0.09 0.00 0.00 178.44 178.03 2k3i h ARG 98 N -0.16 0.00 -0.57 1.13 3.08 -1.37 -3.20 114.38 113.29 2k3i h ARG 98 Ca -0.01 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.04 2k3i h ARG 98 Cb 0.14 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.19 2k3i h ARG 98 CO 0.01 0.60 0.00 0.43 -1.07 0.00 0.00 179.97 179.94 2k3i n SER 99 N -3.79 3.43 0.04 7.04 7.64 -0.04 -3.72 113.62 124.21 2k3i n SER 99 Ca -0.01 -1.98 -0.03 0.00 1.01 0.00 0.00 58.87 57.86 2k3i n SER 99 Cb 0.61 -0.38 -0.08 0.00 -1.01 0.00 0.00 64.21 63.35 2k3i n SER 99 CO 0.00 0.00 0.00 0.25 -3.01 0.00 0.00 175.04 172.28 2k3i h LEU 100 N 3.94 0.00 0.00 -3.43 5.85 -0.75 -3.14 115.31 117.77 2k3i h LEU 100 Ca 0.00 0.00 -0.02 0.00 0.84 0.00 0.00 57.88 58.70 2k3i h LEU 100 Cb 0.89 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.92 2k3i h LEU 100 CO 0.00 0.73 -0.85 0.00 -0.34 0.00 0.00 178.44 177.97 2k3i h ALA 101 N 1.27 0.60 -2.90 1.25 0.00 -1.74 -3.41 119.26 114.34 2k3i h ALA 101 Ca -0.14 -0.09 -0.61 0.00 0.00 0.00 0.00 54.91 54.07 2k3i h ALA 101 Cb 1.68 0.02 -0.40 0.00 0.00 0.00 0.00 17.79 19.09 2k3i h ALA 101 CO 0.07 0.10 -0.74 -0.51 0.00 0.00 0.00 179.25 178.16 2k3i s LEU 102 N -5.57 2.95 0.00 0.00 1.43 -1.23 -4.96 118.68 111.30 2k3i s LEU 102 Ca 0.01 -2.99 0.00 0.00 -1.03 0.00 0.00 54.13 50.11 2k3i s LEU 102 Cb 0.09 -1.06 0.00 0.00 0.03 0.00 0.00 46.19 45.24 2k3i s LEU 102 CO 0.77 -0.21 0.87 -0.62 0.23 0.00 0.00 176.35 177.40 2k3i n GLU 103 N 3.05 0.90 0.06 1.70 1.02 -1.19 -2.16 120.64 124.02 2k3i n GLU 103 Ca 0.15 0.00 0.11 0.00 -0.02 0.00 0.00 57.16 57.40 2k3i n GLU 103 Cb 0.37 -1.03 0.45 0.00 -0.02 0.00 0.00 31.44 31.21 2k3i n GLU 103 CO 0.00 0.00 0.00 0.72 1.18 0.00 0.00 177.13 179.03 2k3i n HIS 104 N -0.47 0.41 -3.21 -0.32 8.25 -1.26 -3.66 115.22 114.96 2k3i n HIS 104 Ca 0.00 0.14 -0.37 0.00 -0.26 0.00 0.00 57.72 57.24 2k3i n HIS 104 Cb 0.01 -0.73 -0.03 0.00 1.12 0.00 0.00 29.99 30.36 2k3i n HIS 104 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 2k3i n HIS 105 N -1.86 2.98 0.00 4.41 8.25 -0.92 -4.48 115.22 123.61 2k3i n HIS 105 Ca 0.04 -3.31 0.00 0.00 -0.26 0.00 0.00 57.72 54.20 2k3i n HIS 105 Cb 0.27 -1.00 0.00 0.00 1.12 0.00 0.00 29.99 30.38 2k3i n HIS 105 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 2k3i n HIS 106 N 1.25 0.00 -3.56 4.41 -0.00 -1.24 -4.79 115.22 111.29 2k3i n HIS 106 Ca 0.27 0.00 -0.35 0.00 -0.00 0.00 0.00 57.72 57.64 2k3i n HIS 106 Cb 0.36 0.00 -0.06 0.00 -0.00 0.00 0.00 29.99 30.30 2k3i n HIS 106 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 2k3i s HIS 107 N -1.00 3.61 0.00 1.57 3.76 -1.26 -4.49 115.29 117.48 2k3i s HIS 107 Ca 0.00 0.83 0.00 0.00 -0.15 0.00 0.00 55.06 55.74 2k3i s HIS 107 Cb 0.00 -2.18 0.00 0.00 1.11 0.00 0.00 32.58 31.51 2k3i s HIS 107 CO 0.00 0.54 0.00 1.58 -0.85 0.00 0.00 174.74 176.01 2k3i n HIS 108 N 1.08 0.00 0.19 1.40 -0.00 -1.26 -4.95 115.22 111.68 2k3i n HIS 108 Ca -0.09 0.00 0.02 0.00 -0.00 0.00 0.00 57.72 57.65 2k3i n HIS 108 Cb 0.52 0.00 0.02 0.00 -0.00 0.00 0.00 29.99 30.53 2k3i n HIS 108 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95