#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i8i n HIS 3 N 0.00 -3.21 0.00 0.00 -0.00 -1.26 -5.08 115.22 105.67 3i8i n HIS 3 Ca 0.00 -1.61 0.00 0.00 -0.00 0.00 0.00 57.72 56.11 3i8i n HIS 3 Cb 0.00 -0.80 0.00 0.00 -0.00 0.00 0.00 29.99 29.19 3i8i n HIS 3 CO 0.00 0.00 0.00 1.17 -0.00 0.00 0.00 176.34 177.51 3i8i n LYS 4 N -3.09 0.00 -3.06 1.57 3.00 -1.26 -5.15 118.16 110.17 3i8i n LYS 4 Ca 0.17 0.00 -0.00 0.00 -0.00 0.00 0.00 58.31 58.47 3i8i n LYS 4 Cb 0.59 0.00 -0.00 0.00 0.00 0.00 0.00 35.03 35.61 3i8i n LYS 4 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.40 177.61 3i8i s LYS 5 N -0.72 0.78 0.00 1.64 2.36 -1.26 -5.12 119.74 117.42 3i8i s LYS 5 Ca 0.00 -0.39 0.00 0.00 -2.55 0.00 0.00 55.97 53.03 3i8i s LYS 5 Cb 0.00 0.06 0.00 0.00 -1.05 0.00 0.00 37.83 36.84 3i8i s LYS 5 CO 0.00 -1.08 0.00 0.41 1.55 0.00 0.00 175.35 176.23 3i8i n GLY 6 N 3.99 2.21 0.58 5.54 0.00 -1.26 -5.15 105.19 111.10 3i8i n GLY 6 Ca 0.12 -0.05 0.00 0.00 0.00 0.00 0.00 46.02 46.08 3i8i n GLY 6 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3i8i n LEU 7 N 0.00 -0.93 0.00 0.99 7.99 -1.26 -5.11 117.00 118.68 3i8i n LEU 7 Ca 0.00 1.07 0.00 0.00 -0.01 0.00 0.00 56.01 57.07 3i8i n LEU 7 Cb 0.00 -0.50 0.00 0.00 -0.11 0.00 0.00 43.42 42.81 3i8i n LEU 7 CO 0.00 -0.12 0.00 0.61 -1.51 0.00 0.00 177.39 176.37 3i8i n GLY 8 N -1.55 -2.02 0.00 -0.72 0.00 -1.26 -5.18 105.19 94.46 3i8i n GLY 8 Ca 0.00 0.76 0.00 0.00 0.00 0.00 0.00 46.02 46.78 3i8i n GLY 8 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3i8i n SER 9 N 0.00 0.00 -0.59 1.61 7.64 -1.26 -5.04 113.62 115.98 3i8i n SER 9 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 3i8i n SER 9 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 3i8i n SER 9 CO 0.00 0.00 0.00 1.07 -3.01 0.00 0.00 175.04 173.10 3i8i n THR 10 N -0.21 -1.17 -0.11 0.44 5.66 -1.26 -4.98 114.28 112.65 3i8i n THR 10 Ca 0.00 0.00 0.12 0.00 -3.05 0.00 0.00 64.05 61.12 3i8i n THR 10 Cb 0.00 -1.47 0.27 0.00 -1.55 0.00 0.00 70.33 67.58 3i8i n THR 10 CO 0.00 0.00 0.00 0.54 -3.05 0.00 0.00 175.07 172.56 3i8i n ARG 11 N 0.95 2.64 0.00 1.09 1.74 -1.26 -4.91 116.66 116.91 3i8i n ARG 11 Ca 0.00 -2.50 0.00 0.00 -0.77 0.00 0.00 57.85 54.58 3i8i n ARG 11 Cb 0.00 -1.54 0.00 0.00 -1.02 0.00 0.00 32.46 29.90 3i8i n ARG 11 CO 0.00 0.00 0.00 0.09 -1.52 0.00 0.00 177.63 176.20 3i8i n ASN 12 N 1.55 0.00 0.00 0.55 3.02 -1.26 -4.87 115.26 114.25 3i8i n ASN 12 Ca 0.22 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.77 3i8i n ASN 12 Cb 0.61 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.78 3i8i n ASN 12 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3i8i n GLY 13 N 5.00 3.16 3.95 7.41 0.00 -1.26 -5.07 105.19 118.38 3i8i n GLY 13 Ca 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.78 3i8i n GLY 13 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3i8i s ARG 14 N -0.84 2.20 0.00 1.61 0.52 -1.26 -5.10 118.95 116.07 3i8i s ARG 14 Ca 0.00 -0.54 0.00 0.00 -0.52 0.00 0.00 55.73 54.67 3i8i s ARG 14 Cb 0.00 -2.28 0.00 0.00 0.52 0.00 0.00 34.95 33.19 3i8i s ARG 14 CO 0.00 -1.13 0.00 -3.47 0.02 0.00 0.00 175.30 170.72 3i8i n ASP 15 N -2.75 0.00 -3.82 0.23 2.03 -1.26 -5.19 116.55 105.80 3i8i n ASP 15 Ca 0.09 0.00 -0.29 0.00 0.52 0.00 0.00 54.79 55.11 3i8i n ASP 15 Cb 0.60 0.00 0.21 0.00 -0.72 0.00 0.00 41.12 41.21 3i8i n ASP 15 CO 0.00 0.00 0.00 -1.54 -1.92 0.00 0.00 177.20 173.74 3i8i n SER 16 N 0.00 -0.19 -4.80 1.67 3.41 -1.26 -5.04 113.62 107.41 3i8i n SER 16 Ca 0.00 -1.43 -0.39 0.00 -0.26 0.00 0.00 58.87 56.79 3i8i n SER 16 Cb 0.00 -1.00 -0.06 0.00 -0.26 0.00 0.00 64.21 62.89 3i8i n SER 16 CO 0.00 0.00 0.00 -1.10 -0.16 0.00 0.00 175.04 173.78 3i8i s GLN 17 N -5.80 4.22 -0.19 4.33 -1.52 -1.26 -4.98 119.66 114.46 3i8i s GLN 17 Ca 0.73 0.70 -0.34 0.00 -1.95 0.00 0.00 55.36 54.51 3i8i s GLN 17 Cb -0.03 -3.27 -0.11 0.00 -0.22 0.00 0.00 33.01 29.38 3i8i s GLN 17 CO 0.52 0.55 2.01 0.00 -0.25 0.00 0.00 175.29 178.12 3i8i n ALA 18 N 2.08 1.01 1.42 6.09 0.00 -1.26 -4.81 120.51 125.03 3i8i n ALA 18 Ca -0.10 0.12 0.06 0.00 0.00 0.00 0.00 53.44 53.52 3i8i n ALA 18 Cb 0.51 -2.56 0.34 0.00 0.00 0.00 0.00 19.45 17.74 3i8i n ALA 18 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3i8i n LYS 19 N 7.33 0.71 -3.73 0.00 4.76 -1.26 -4.90 118.16 121.07 3i8i n LYS 19 Ca 0.29 0.00 -0.22 0.00 -2.87 0.00 0.00 58.31 55.51 3i8i n LYS 19 Cb 0.29 -1.25 0.03 0.00 -1.84 0.00 0.00 35.03 32.25 3i8i n LYS 19 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 3i8i n ARG 20 N -0.75 -4.62 -2.26 1.97 5.12 -1.26 -4.98 116.66 109.87 3i8i n ARG 20 Ca 0.09 0.59 -0.26 0.00 -1.93 0.00 0.00 57.85 56.34 3i8i n ARG 20 Cb 0.04 -5.08 0.09 0.00 -1.16 0.00 0.00 32.46 26.35 3i8i n ARG 20 CO 0.00 0.00 0.00 -0.51 -1.93 0.00 0.00 177.63 175.19 3i8i s LEU 21 N -6.70 2.86 0.00 0.55 1.43 -1.26 -4.95 118.68 110.61 3i8i s LEU 21 Ca 0.01 0.24 0.00 0.00 -1.03 0.00 0.00 54.13 53.35 3i8i s LEU 21 Cb -0.00 -2.76 0.00 0.00 0.03 0.00 0.00 46.19 43.46 3i8i s LEU 21 CO 0.82 -1.79 0.00 0.61 0.23 0.00 0.00 176.35 176.22 3i8i n GLY 22 N -3.00 1.33 3.76 -3.19 0.00 0.25 -4.95 105.19 99.39 3i8i n GLY 22 Ca 0.10 -2.17 -0.39 0.00 0.00 0.00 0.00 46.02 43.56 3i8i n GLY 22 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3i8i s VAL 23 N -1.47 2.30 0.00 1.61 1.01 -1.26 -2.16 120.40 120.43 3i8i s VAL 23 Ca 0.00 0.26 0.00 0.00 0.00 0.00 0.00 61.98 62.24 3i8i s VAL 23 Cb 0.00 -3.15 0.00 0.00 0.00 0.00 0.00 36.38 33.23 3i8i s VAL 23 CO 0.00 0.03 0.72 0.29 0.00 0.00 0.00 175.10 176.14 3i8i n LYS 24 N -0.27 1.04 -3.22 2.72 4.76 0.29 -4.93 118.16 118.55 3i8i n LYS 24 Ca 0.06 -0.97 0.03 0.00 -2.87 0.00 0.00 58.31 54.57 3i8i n LYS 24 Cb 0.43 -0.95 -0.02 0.00 -1.84 0.00 0.00 35.03 32.65 3i8i n LYS 24 CO 0.00 0.00 0.00 1.03 -1.37 0.00 0.00 177.40 177.06 3i8i s ARG 25 N -0.49 0.51 0.87 1.97 1.81 -1.18 -4.95 118.95 117.49 3i8i s ARG 25 Ca 0.00 0.97 -0.10 0.00 -1.72 0.00 0.00 55.73 54.88 3i8i s ARG 25 Cb 0.00 0.55 0.17 0.00 -0.45 0.00 0.00 34.95 35.22 3i8i s ARG 25 CO 0.00 -0.49 1.19 0.71 -0.68 0.00 0.00 175.30 176.03 3i8i s TYR 26 N 2.86 1.65 0.37 -0.53 1.51 -1.26 -4.95 117.35 117.00 3i8i s TYR 26 Ca 0.14 0.11 -0.28 0.00 -1.01 0.00 0.00 57.07 56.03 3i8i s TYR 26 Cb -0.14 -3.68 -0.11 0.00 -0.11 0.00 0.00 41.96 37.93 3i8i s TYR 26 CO -0.19 -2.27 1.47 -2.00 -1.11 0.00 0.00 175.55 171.45 3i8i s GLU 27 N -5.60 4.13 0.00 -0.62 2.12 -1.26 -2.42 118.70 115.05 3i8i s GLU 27 Ca 0.71 2.53 0.00 0.00 0.36 0.00 0.00 54.97 58.57 3i8i s GLU 27 Cb -0.05 -2.98 0.00 0.00 0.26 0.00 0.00 34.13 31.37 3i8i s GLU 27 CO 0.50 -0.50 0.00 0.41 -0.54 0.00 0.00 175.26 175.13 3i8i n GLY 28 N 0.49 1.04 3.69 -1.50 0.00 0.53 -4.94 105.19 104.50 3i8i n GLY 28 Ca 0.01 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.65 3i8i n GLY 28 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3i8i s GLN 29 N -0.19 4.26 0.40 1.61 -0.21 -1.02 -4.82 119.66 119.70 3i8i s GLN 29 Ca 0.00 0.38 -0.24 0.00 0.02 0.00 0.00 55.36 55.51 3i8i s GLN 29 Cb 0.00 -3.50 -0.09 0.00 1.00 0.00 0.00 33.01 30.43 3i8i s GLN 29 CO 0.00 0.02 1.10 0.08 -2.12 0.00 0.00 175.29 174.37 3i8i s VAL 30 N 1.08 3.47 0.15 1.09 1.01 -1.26 -2.40 120.40 123.54 3i8i s VAL 30 Ca 0.24 1.17 -0.07 0.00 0.00 0.00 0.00 61.98 63.32 3i8i s VAL 30 Cb -0.15 -3.62 -0.02 0.00 0.00 0.00 0.00 36.38 32.59 3i8i s VAL 30 CO 0.09 0.05 0.21 0.68 0.00 0.00 0.00 175.10 176.13 3i8i s VAL 31 N -1.55 0.09 0.07 2.92 -7.23 -0.84 -4.97 120.40 108.89 3i8i s VAL 31 Ca 0.58 -1.52 0.09 0.00 -1.81 0.00 0.00 61.98 59.31 3i8i s VAL 31 Cb -0.26 -1.85 -0.03 0.00 0.56 0.00 0.00 36.38 34.80 3i8i s VAL 31 CO 0.32 -0.39 -0.21 -0.13 -0.31 0.00 0.00 175.10 174.38 3i8i s ARG 32 N -3.98 1.83 -0.39 4.82 0.52 -1.26 -2.41 118.95 118.08 3i8i s ARG 32 Ca 0.18 -1.12 -0.45 0.00 -0.52 0.00 0.00 55.73 53.82 3i8i s ARG 32 Cb 0.05 -2.08 -0.20 0.00 0.52 0.00 0.00 34.95 33.25 3i8i s ARG 32 CO -0.01 0.51 1.53 0.00 0.02 0.00 0.00 175.30 177.35 3i8i n ALA 33 N 1.33 -1.61 0.00 2.13 0.00 -1.22 -1.64 120.51 119.50 3i8i n ALA 33 Ca -0.16 0.51 0.00 0.00 0.00 0.00 0.00 53.44 53.78 3i8i n ALA 33 Cb 0.52 -1.92 0.00 0.00 0.00 0.00 0.00 19.45 18.05 3i8i n ALA 33 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3i8i n GLY 34 N 3.60 3.58 3.65 0.00 0.00 0.23 -4.90 105.19 111.35 3i8i n GLY 34 Ca 0.29 -0.96 -0.56 0.00 0.00 0.00 0.00 46.02 44.78 3i8i n GLY 34 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3i8i n ASN 35 N 0.00 1.80 -4.74 1.61 3.02 -0.65 -4.41 115.26 111.89 3i8i n ASN 35 Ca 0.00 1.11 -0.41 0.00 -0.03 0.00 0.00 54.58 55.25 3i8i n ASN 35 Cb 0.00 -1.12 -0.05 0.00 -0.61 0.00 0.00 39.78 38.00 3i8i n ASN 35 CO 0.00 0.00 0.00 0.27 -2.62 0.00 0.00 177.26 174.91 3i8i s ILE 36 N 2.00 3.99 -0.13 2.41 -0.00 -1.26 0.11 121.20 128.32 3i8i s ILE 36 Ca 0.93 1.81 0.16 0.00 -0.00 0.00 0.00 60.65 63.54 3i8i s ILE 36 Cb -1.08 -4.15 -0.24 0.00 -0.00 0.00 0.00 42.46 36.99 3i8i s ILE 36 CO 0.59 0.35 0.35 0.18 -0.00 0.00 0.00 174.94 176.41 3i8i n LEU 37 N 2.05 0.40 -3.78 0.37 4.77 0.58 -4.64 117.00 116.75 3i8i n LEU 37 Ca 0.01 0.19 -0.13 0.00 -0.03 0.00 0.00 56.01 56.05 3i8i n LEU 37 Cb 0.47 0.34 -0.09 0.00 -2.33 0.00 0.00 43.42 41.80 3i8i n LEU 37 CO 0.52 0.43 -0.03 -0.69 -1.33 0.00 0.00 177.39 176.30 3i8i s VAL 38 N -2.56 0.05 -0.40 4.08 1.01 -0.99 -0.54 120.40 121.05 3i8i s VAL 38 Ca -0.07 -0.41 0.02 0.00 0.00 0.00 0.00 61.98 61.52 3i8i s VAL 38 Cb 0.07 -0.54 0.12 0.00 0.00 0.00 0.00 36.38 36.03 3i8i s VAL 38 CO 0.83 -0.22 0.16 -0.13 0.00 0.00 0.00 175.10 175.74 3i8i s ARG 39 N -1.00 1.28 0.41 2.72 1.81 -0.92 -1.70 118.95 121.55 3i8i s ARG 39 Ca -0.11 -1.82 0.07 0.00 -1.72 0.00 0.00 55.73 52.15 3i8i s ARG 39 Cb -0.05 -2.59 -0.08 0.00 -0.45 0.00 0.00 34.95 31.78 3i8i s ARG 39 CO 0.03 -1.06 0.02 1.14 -0.68 0.00 0.00 175.30 174.75 3i8i s GLN 40 N 0.71 1.97 -0.16 3.54 -2.07 -1.26 0.86 119.66 123.25 3i8i s GLN 40 Ca 0.14 -2.08 -0.13 0.00 -1.82 0.00 0.00 55.36 51.47 3i8i s GLN 40 Cb -0.22 -1.67 -0.07 0.00 -1.09 0.00 0.00 33.01 29.96 3i8i s GLN 40 CO -0.08 -0.05 -0.09 0.54 -1.32 0.00 0.00 175.29 174.29 3i8i n ARG 41 N -0.98 0.49 0.00 9.60 5.12 -1.26 -4.70 116.66 124.92 3i8i n ARG 41 Ca -0.05 0.53 0.00 0.00 -1.93 0.00 0.00 57.85 56.40 3i8i n ARG 41 Cb 0.67 -1.70 0.00 0.00 -1.16 0.00 0.00 32.46 30.27 3i8i n ARG 41 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 3i8i n GLY 42 N 1.56 0.74 2.60 -0.13 0.00 -1.26 -4.83 105.19 103.86 3i8i n GLY 42 Ca -0.15 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.76 3i8i n GLY 42 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 3i8i n THR 43 N 0.00 1.50 -0.33 2.61 5.66 -1.26 -4.78 114.28 117.68 3i8i n THR 43 Ca 0.00 -3.48 0.35 0.00 -3.05 0.00 0.00 64.05 57.87 3i8i n THR 43 Cb 0.00 0.30 0.75 0.00 -1.55 0.00 0.00 70.33 69.82 3i8i n THR 43 CO 0.00 0.00 0.00 0.03 -3.05 0.00 0.00 175.07 172.05 3i8i h ARG 44 N 2.71 0.01 -4.58 1.09 3.08 -1.95 -3.35 114.38 111.40 3i8i h ARG 44 Ca 0.02 -0.00 -0.47 0.00 0.07 0.00 0.00 59.98 59.60 3i8i h ARG 44 Cb 1.21 -0.00 -0.32 0.00 0.08 0.00 0.00 29.97 30.93 3i8i h ARG 44 CO 0.50 0.01 -0.80 -0.06 -1.07 0.00 0.00 179.97 178.55 3i8i s PHE 45 N -4.96 1.15 0.13 3.04 0.40 -1.26 -4.59 117.98 111.89 3i8i s PHE 45 Ca -0.05 -0.35 -0.00 0.00 -0.60 0.00 0.00 56.93 55.93 3i8i s PHE 45 Cb 0.23 -0.84 -0.04 0.00 0.51 0.00 0.00 43.02 42.88 3i8i s PHE 45 CO 0.81 -0.17 0.29 0.15 0.70 0.00 0.00 175.22 177.00 3i8i s LYS 46 N 0.41 3.49 0.33 0.44 1.02 -0.51 -4.98 119.74 119.94 3i8i s LYS 46 Ca -0.08 -0.40 -0.29 0.00 0.02 0.00 0.00 55.97 55.23 3i8i s LYS 46 Cb -0.12 -2.95 -0.10 0.00 -0.52 0.00 0.00 37.83 34.14 3i8i s LYS 46 CO 0.02 0.52 1.34 -1.25 -0.92 0.00 0.00 175.35 175.05 3i8i s PRO 47 N -2.88 4.32 0.00 -1.68 0.04 -1.26 -2.33 135.00 131.22 3i8i s PRO 47 Ca 0.37 2.26 0.00 0.00 0.04 0.00 0.00 61.00 63.67 3i8i s PRO 47 Cb -0.12 -3.07 0.00 0.00 0.04 0.00 0.00 34.50 31.35 3i8i s PRO 47 CO 0.28 -0.25 0.00 0.41 0.04 0.00 0.00 177.00 177.48 3i8i n GLY 48 N 0.93 3.37 3.72 0.56 0.00 0.23 -4.74 105.19 109.26 3i8i n GLY 48 Ca 0.01 -1.79 -0.42 0.00 0.00 0.00 0.00 46.02 43.82 3i8i n GLY 48 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i8i s LYS 49 N 3.82 4.51 -1.34 1.61 1.02 -1.26 -3.13 119.74 124.97 3i8i s LYS 49 Ca 0.00 1.66 0.00 0.00 0.02 0.00 0.00 55.97 57.65 3i8i s LYS 49 Cb 0.00 -3.36 0.00 0.00 -0.52 0.00 0.00 37.83 33.95 3i8i s LYS 49 CO 0.00 -0.10 0.00 0.09 -0.92 0.00 0.00 175.35 174.42 3i8i n ASN 50 N 3.47 -4.55 -3.94 2.83 3.02 -1.26 -0.32 115.26 114.51 3i8i n ASN 50 Ca 0.06 0.10 -0.20 0.00 -0.03 0.00 0.00 54.58 54.51 3i8i n ASN 50 Cb 0.47 -3.59 -0.16 0.00 -0.61 0.00 0.00 39.78 35.89 3i8i n ASN 50 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 3i8i s VAL 51 N -2.68 0.66 0.21 2.41 1.01 -1.18 -1.11 120.40 119.73 3i8i s VAL 51 Ca 0.00 -0.23 0.10 0.00 0.00 0.00 0.00 61.98 61.85 3i8i s VAL 51 Cb 0.00 -0.64 -0.05 0.00 0.00 0.00 0.00 36.38 35.69 3i8i s VAL 51 CO 0.00 0.24 -0.20 -0.83 0.00 0.00 0.00 175.10 174.31 3i8i s GLY 52 N 0.64 1.61 0.03 4.51 0.00 -0.88 -4.29 107.32 108.95 3i8i s GLY 52 Ca -0.10 -1.66 0.05 0.00 0.00 0.00 0.00 44.72 43.02 3i8i s GLY 52 CO 0.01 -1.72 -0.15 -3.16 0.00 0.00 0.00 173.10 168.07 3i8i s MET 53 N -3.09 1.05 0.61 2.90 0.23 -1.25 -0.82 119.30 118.93 3i8i s MET 53 Ca 0.22 -0.76 0.02 0.00 -1.03 0.00 0.00 55.69 54.14 3i8i s MET 53 Cb -0.05 -1.07 0.07 0.00 -1.53 0.00 0.00 34.83 32.25 3i8i s MET 53 CO 0.10 0.27 0.85 0.20 -2.03 0.00 0.00 175.02 174.40 3i8i s GLY 54 N -1.04 1.80 0.23 3.16 0.00 0.55 -4.85 107.32 107.17 3i8i s GLY 54 Ca 0.03 -1.62 0.06 0.00 0.00 0.00 0.00 44.72 43.20 3i8i s GLY 54 CO 0.01 -1.21 1.10 -0.96 0.00 0.00 0.00 173.10 172.05 3i8i n ARG 55 N -2.48 -0.05 -0.06 2.90 1.85 -1.26 0.14 116.66 117.70 3i8i n ARG 55 Ca 0.12 1.02 0.01 0.00 -1.00 0.00 0.00 57.85 58.00 3i8i n ARG 55 Cb 0.60 -1.69 0.04 0.00 -1.05 0.00 0.00 32.46 30.36 3i8i n ARG 55 CO 0.00 0.00 0.00 -0.40 -0.01 0.00 0.00 177.63 177.22 3i8i n ASP 56 N -4.82 0.74 -0.30 2.89 3.85 -1.26 -4.83 116.55 112.82 3i8i n ASP 56 Ca 0.20 -2.03 -0.04 0.00 -0.71 0.00 0.00 54.79 52.21 3i8i n ASP 56 Cb 0.67 -0.18 -0.02 0.00 -1.35 0.00 0.00 41.12 40.25 3i8i n ASP 56 CO 0.00 0.00 0.00 0.49 -1.01 0.00 0.00 177.20 176.68 3i8i n PHE 57 N -0.17 0.00 -2.78 2.11 3.72 0.38 -4.72 117.46 116.00 3i8i n PHE 57 Ca 0.03 0.00 -0.41 0.00 -0.05 0.00 0.00 57.45 57.01 3i8i n PHE 57 Cb 0.15 -1.05 -0.03 0.00 -0.94 0.00 0.00 39.48 37.60 3i8i n PHE 57 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 176.76 177.70 3i8i s THR 58 N -2.09 4.89 -0.02 4.37 2.01 -1.19 -4.40 115.64 119.22 3i8i s THR 58 Ca 0.00 1.93 -0.08 0.00 0.31 0.00 0.00 61.69 63.86 3i8i s THR 58 Cb 0.00 -4.26 -0.05 0.00 0.01 0.00 0.00 72.50 68.20 3i8i s THR 58 CO 0.00 0.19 0.26 -0.76 -0.69 0.00 0.00 174.62 173.62 3i8i s LEU 59 N 0.90 4.39 0.07 4.42 1.43 -0.69 -0.33 118.68 128.87 3i8i s LEU 59 Ca 0.49 0.60 -0.07 0.00 -1.03 0.00 0.00 54.13 54.12 3i8i s LEU 59 Cb -0.20 -2.55 -0.01 0.00 0.03 0.00 0.00 46.19 43.46 3i8i s LEU 59 CO 0.26 0.29 0.13 0.72 0.23 0.00 0.00 176.35 177.98 3i8i s PHE 60 N -1.22 0.25 0.16 0.29 -0.12 0.00 0.22 117.98 117.56 3i8i s PHE 60 Ca 0.25 -0.69 -0.30 0.00 -0.05 0.00 0.00 56.93 56.13 3i8i s PHE 60 Cb -0.13 -0.15 -0.07 0.00 -0.63 0.00 0.00 43.02 42.03 3i8i s PHE 60 CO 0.13 -0.49 1.15 0.00 -0.05 0.00 0.00 175.22 175.96 3i8i s ALA 61 N -3.75 3.39 -0.67 1.99 0.00 0.12 -2.08 121.76 120.75 3i8i s ALA 61 Ca 0.04 0.86 0.23 0.00 0.00 0.00 0.00 51.96 53.10 3i8i s ALA 61 Cb 0.05 -3.39 0.10 0.00 0.00 0.00 0.00 23.12 19.89 3i8i s ALA 61 CO -0.10 -0.30 1.08 1.28 0.00 0.00 0.00 175.76 177.72 3i8i n LEU 62 N 2.66 0.63 -3.92 0.00 4.77 -0.26 -0.60 117.00 120.27 3i8i n LEU 62 Ca 0.04 -0.02 -0.08 0.00 -0.03 0.00 0.00 56.01 55.92 3i8i n LEU 62 Cb 0.46 -0.11 -0.03 0.00 -2.33 0.00 0.00 43.42 41.40 3i8i n LEU 62 CO 0.55 0.05 0.34 0.68 -1.33 0.00 0.00 177.39 177.68 3i8i s VAL 63 N -3.17 0.00 0.85 4.08 -7.23 -1.26 -4.75 120.40 108.92 3i8i s VAL 63 Ca 0.05 -1.18 -0.12 0.00 -1.81 0.00 0.00 61.98 58.92 3i8i s VAL 63 Cb 0.15 -2.11 0.10 0.00 0.56 0.00 0.00 36.38 35.08 3i8i s VAL 63 CO 0.79 0.00 1.12 -1.81 -0.31 0.00 0.00 175.10 174.89 3i8i s ASP 64 N -2.97 4.05 0.00 4.85 1.11 -1.26 -3.44 116.67 119.01 3i8i s ASP 64 Ca 0.16 1.10 0.00 0.00 0.18 0.00 0.00 52.55 53.99 3i8i s ASP 64 Cb -0.04 -1.75 0.00 0.00 1.07 0.00 0.00 42.92 42.21 3i8i s ASP 64 CO 0.08 -2.23 0.00 0.61 1.18 0.00 0.00 175.17 174.81 3i8i n GLY 65 N -2.26 0.77 3.52 0.21 0.00 -1.01 -3.92 105.19 102.51 3i8i n GLY 65 Ca 0.07 -1.72 -0.26 0.00 0.00 0.00 0.00 46.02 44.11 3i8i n GLY 65 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3i8i s VAL 66 N -3.30 2.88 0.12 1.61 -7.23 0.22 -1.99 120.40 112.70 3i8i s VAL 66 Ca 0.00 -1.94 -0.20 0.00 -1.81 0.00 0.00 61.98 58.03 3i8i s VAL 66 Cb 0.00 -2.45 -0.07 0.00 0.56 0.00 0.00 36.38 34.42 3i8i s VAL 66 CO 0.00 -0.21 0.62 -0.69 -0.31 0.00 0.00 175.10 174.51 3i8i s VAL 67 N -1.95 4.66 -0.04 1.32 1.01 -1.01 0.04 120.40 124.43 3i8i s VAL 67 Ca 0.26 1.27 -0.01 0.00 0.00 0.00 0.00 61.98 63.50 3i8i s VAL 67 Cb -0.07 -3.92 0.03 0.00 0.00 0.00 0.00 36.38 32.42 3i8i s VAL 67 CO 0.14 0.47 0.07 -1.83 0.00 0.00 0.00 175.10 173.96 3i8i s GLU 68 N -1.32 0.01 -0.11 2.72 -1.05 -0.73 -0.35 118.70 117.87 3i8i s GLU 68 Ca 0.33 0.25 -0.11 0.00 -0.15 0.00 0.00 54.97 55.29 3i8i s GLU 68 Cb -0.19 -0.22 -0.05 0.00 -0.44 0.00 0.00 34.13 33.23 3i8i s GLU 68 CO 0.21 -0.16 0.25 -0.06 0.95 0.00 0.00 175.26 176.44 3i8i s PHE 69 N 1.09 3.57 -0.04 4.83 0.40 -1.26 -0.31 117.98 126.25 3i8i s PHE 69 Ca -0.09 0.65 0.02 0.00 -0.60 0.00 0.00 56.93 56.91 3i8i s PHE 69 Cb -0.12 -2.17 0.01 0.00 0.51 0.00 0.00 43.02 41.25 3i8i s PHE 69 CO -0.04 0.52 -0.10 -1.14 0.70 0.00 0.00 175.22 175.16 3i8i s GLN 70 N -0.45 1.22 -0.51 0.44 0.74 0.27 -4.99 119.66 116.38 3i8i s GLN 70 Ca 0.17 -0.31 -0.08 0.00 0.05 0.00 0.00 55.36 55.18 3i8i s GLN 70 Cb -0.13 -1.09 0.13 0.00 1.10 0.00 0.00 33.01 33.02 3i8i s GLN 70 CO 0.06 0.05 0.38 0.34 -0.55 0.00 0.00 175.29 175.57 3i8i s ASP 71 N 0.49 5.70 -0.09 6.67 3.68 -1.26 0.49 116.67 132.35 3i8i s ASP 71 Ca -0.09 -2.10 0.04 0.00 2.13 0.00 0.00 52.55 52.54 3i8i s ASP 71 Cb -0.12 -2.00 0.26 0.00 -1.45 0.00 0.00 42.92 39.61 3i8i s ASP 71 CO 0.02 -0.64 0.98 0.54 0.13 0.00 0.00 175.17 176.20 3i8i n ARG 72 N 4.65 2.11 0.00 4.34 5.12 -0.04 -4.98 116.66 127.86 3i8i n ARG 72 Ca -0.04 -1.02 0.00 0.00 -1.93 0.00 0.00 57.85 54.86 3i8i n ARG 72 Cb 0.41 -1.68 0.00 0.00 -1.16 0.00 0.00 32.46 30.03 3i8i n ARG 72 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 3i8i n GLY 73 N 0.16 2.87 0.34 -0.13 0.00 -1.25 -1.67 105.19 105.51 3i8i n GLY 73 Ca 0.11 0.30 0.14 0.00 0.00 0.00 0.00 46.02 46.57 3i8i n GLY 73 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 3i8i n ARG 74 N 11.39 -0.08 0.16 1.61 0.63 -1.26 0.12 116.66 129.24 3i8i n ARG 74 Ca 0.00 1.46 0.13 0.00 -0.92 0.00 0.00 57.85 58.52 3i8i n ARG 74 Cb 0.00 -2.32 0.52 0.00 0.45 0.00 0.00 32.46 31.11 3i8i n ARG 74 CO 0.00 0.00 0.00 -0.07 -2.51 0.00 0.00 177.63 175.05 3i8i h LEU 75 N 0.00 0.00 0.00 6.15 3.38 -1.74 -3.49 115.31 119.61 3i8i h LEU 75 Ca 0.58 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.55 3i8i h LEU 75 Cb 1.19 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.94 3i8i h LEU 75 CO -0.92 0.00 0.00 0.61 0.09 0.00 0.00 178.44 178.22 3i8i n GLY 76 N 0.20 0.81 3.77 0.83 0.00 0.33 -4.93 105.19 106.19 3i8i n GLY 76 Ca 0.02 -2.11 -0.38 0.00 0.00 0.00 0.00 46.02 43.55 3i8i n GLY 76 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3i8i s ARG 77 N -1.31 4.20 0.08 1.61 0.52 -1.26 -0.86 118.95 121.93 3i8i s ARG 77 Ca 0.00 0.50 0.10 0.00 -0.52 0.00 0.00 55.73 55.81 3i8i s ARG 77 Cb 0.00 -3.34 -0.03 0.00 0.52 0.00 0.00 34.95 32.10 3i8i s ARG 77 CO 0.00 0.40 -0.26 0.71 0.02 0.00 0.00 175.30 176.16 3i8i s TYR 78 N -0.19 2.29 -0.17 -0.53 1.51 0.18 -1.43 117.35 119.02 3i8i s TYR 78 Ca 0.26 -0.40 -0.01 0.00 -1.01 0.00 0.00 57.07 55.91 3i8i s TYR 78 Cb -0.16 -1.32 -0.00 0.00 -0.11 0.00 0.00 41.96 40.36 3i8i s TYR 78 CO 0.13 0.22 -0.12 0.08 -1.11 0.00 0.00 175.55 174.75 3i8i s VAL 79 N -0.92 2.91 0.36 0.71 1.01 -0.98 -0.56 120.40 122.94 3i8i s VAL 79 Ca 0.12 -0.68 0.08 0.00 0.00 0.00 0.00 61.98 61.51 3i8i s VAL 79 Cb -0.10 -2.26 -0.04 0.00 0.00 0.00 0.00 36.38 33.97 3i8i s VAL 79 CO 0.04 0.49 0.15 -1.00 0.00 0.00 0.00 175.10 174.78 3i8i s HIS 80 N 0.95 2.66 -0.59 5.22 3.76 0.57 -0.60 115.29 127.27 3i8i s HIS 80 Ca -0.02 -0.45 0.04 0.00 -0.15 0.00 0.00 55.06 54.48 3i8i s HIS 80 Cb -0.15 -1.74 0.16 0.00 1.11 0.00 0.00 32.58 31.96 3i8i s HIS 80 CO -0.01 0.28 0.39 0.08 -0.85 0.00 0.00 174.74 174.64 3i8i s VAL 81 N -2.49 2.25 -0.35 -0.90 1.01 0.56 -1.77 120.40 118.71 3i8i s VAL 81 Ca 0.39 -3.63 -0.31 0.00 0.00 0.00 0.00 61.98 58.42 3i8i s VAL 81 Cb -0.01 -2.51 -0.09 0.00 0.00 0.00 0.00 36.38 33.77 3i8i s VAL 81 CO 0.23 -0.99 2.26 -1.14 0.00 0.00 0.00 175.10 175.45 3i8i n ARG 82 N 2.52 1.31 -0.52 2.72 0.63 0.11 -4.71 116.66 118.72 3i8i n ARG 82 Ca 0.17 0.32 -0.29 0.00 -0.92 0.00 0.00 57.85 57.13 3i8i n ARG 82 Cb 0.36 -2.80 0.23 0.00 0.45 0.00 0.00 32.46 30.70 3i8i n ARG 82 CO 0.00 0.00 0.00 -0.35 -2.51 0.00 0.00 177.63 174.77 3i8i n PRO 83 N 8.51 -2.49 0.00 -0.14 -0.04 -1.26 0.70 135.00 140.28 3i8i n PRO 83 Ca 0.38 -0.71 0.00 0.00 -0.04 0.00 0.00 63.50 63.13 3i8i n PRO 83 Cb 0.33 -1.91 0.00 0.00 -0.04 0.00 0.00 33.50 31.88 3i8i n PRO 83 CO 0.00 0.00 0.00 -0.11 -0.04 0.00 0.00 175.50 175.35 3i8i n LEU 84 N -3.61 0.00 0.00 1.53 7.94 -1.25 -4.50 117.00 117.10 3i8i n LEU 84 Ca 0.03 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.93 3i8i n LEU 84 Cb 0.57 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.52 3i8i n LEU 84 CO 0.52 0.00 0.00 0.00 -1.11 0.00 0.00 177.39 176.80