#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1r s TYR 2 N 0.00 1.09 0.08 1.12 1.13 -1.24 -4.36 117.35 115.18 3i1r s TYR 2 Ca 0.00 -1.28 -0.02 0.00 -1.41 0.00 0.00 57.07 54.36 3i1r s TYR 2 Cb 0.00 -0.58 -0.03 0.00 -1.10 0.00 0.00 41.96 40.25 3i1r s TYR 2 CO 0.00 -0.53 0.03 0.00 -2.51 0.00 0.00 175.55 172.54 3i1r s ALA 3 N -4.04 0.49 0.02 9.51 0.00 -0.61 -0.83 121.76 126.31 3i1r s ALA 3 Ca 0.32 -1.19 0.07 0.00 0.00 0.00 0.00 51.96 51.16 3i1r s ALA 3 Cb 0.07 0.48 -0.02 0.00 0.00 0.00 0.00 23.12 23.65 3i1r s ALA 3 CO 0.08 -0.43 -0.22 0.14 0.00 0.00 0.00 175.76 175.33 3i1r s VAL 4 N -3.95 1.73 0.05 0.00 -7.23 -0.94 -1.27 120.40 108.79 3i1r s VAL 4 Ca 0.12 -1.12 -0.20 0.00 -1.81 0.00 0.00 61.98 58.97 3i1r s VAL 4 Cb 0.07 -1.48 0.04 0.00 0.56 0.00 0.00 36.38 35.58 3i1r s VAL 4 CO -0.07 0.32 0.45 0.72 -0.31 0.00 0.00 175.10 176.22 3i1r s PHE 5 N -0.69 -0.32 0.28 2.82 -0.71 -0.94 -1.48 117.98 116.93 3i1r s PHE 5 Ca 0.08 0.31 -0.16 0.00 -1.04 0.00 0.00 56.93 56.13 3i1r s PHE 5 Cb -0.09 0.27 -0.08 0.00 -1.21 0.00 0.00 43.02 41.90 3i1r s PHE 5 CO 0.01 -0.60 0.70 -1.14 -1.34 0.00 0.00 175.22 172.85 3i1r s GLN 6 N -2.48 4.05 0.00 1.99 2.00 -1.26 -2.13 119.66 121.83 3i1r s GLN 6 Ca -0.05 0.68 0.00 0.00 -2.00 0.00 0.00 55.36 53.98 3i1r s GLN 6 Cb -0.01 -2.60 0.00 0.00 0.80 0.00 0.00 33.01 31.20 3i1r s GLN 6 CO -0.02 0.25 0.00 0.45 -0.50 0.00 0.00 175.29 175.47 3i1r n SER 7 N 0.02 0.00 -0.03 6.67 2.88 -1.04 -4.98 113.62 117.14 3i1r n SER 7 Ca 0.01 0.00 0.11 0.00 -1.33 0.00 0.00 58.87 57.66 3i1r n SER 7 Cb 0.52 0.40 0.00 0.00 -0.75 0.00 0.00 64.21 64.39 3i1r n SER 7 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 3i1r n GLY 8 N -1.45 -1.00 0.00 0.46 0.00 -1.26 -4.77 105.19 97.17 3i1r n GLY 8 Ca 0.00 -0.53 0.00 0.00 0.00 0.00 0.00 46.02 45.49 3i1r n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i1r n GLY 9 N 1.49 1.05 3.12 -0.02 0.00 -1.26 -4.81 105.19 104.76 3i1r n GLY 9 Ca 0.05 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.97 3i1r n GLY 9 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i1r s LYS 10 N -0.49 0.57 0.50 1.61 3.01 -1.26 -5.17 119.74 118.51 3i1r s LYS 10 Ca 0.00 -0.66 0.08 0.00 -1.01 0.00 0.00 55.97 54.39 3i1r s LYS 10 Cb 0.00 0.23 0.05 0.00 -1.01 0.00 0.00 37.83 37.09 3i1r s LYS 10 CO 0.00 -0.14 0.68 -0.65 0.51 0.00 0.00 175.35 175.75 3i1r s GLN 11 N -2.29 2.57 -0.24 1.68 -0.21 -1.26 -2.48 119.66 117.43 3i1r s GLN 11 Ca -0.08 -1.40 -0.12 0.00 0.02 0.00 0.00 55.36 53.78 3i1r s GLN 11 Cb -0.03 -2.69 0.08 0.00 1.00 0.00 0.00 33.01 31.37 3i1r s GLN 11 CO -0.03 -0.57 0.57 -1.01 -2.12 0.00 0.00 175.29 172.13 3i1r s HIS 12 N -2.52 -0.93 0.41 0.91 3.76 -0.90 -4.90 115.29 111.12 3i1r s HIS 12 Ca 0.58 1.84 -0.23 0.00 -0.15 0.00 0.00 55.06 57.11 3i1r s HIS 12 Cb -0.08 0.51 -0.10 0.00 1.11 0.00 0.00 32.58 34.02 3i1r s HIS 12 CO 0.36 -0.48 0.99 0.50 -0.85 0.00 0.00 174.74 175.26 3i1r s ARG 13 N 1.82 4.19 -0.13 1.40 3.52 -1.26 -2.21 118.95 126.28 3i1r s ARG 13 Ca -0.09 1.30 -0.30 0.00 -0.13 0.00 0.00 55.73 56.52 3i1r s ARG 13 Cb -0.08 -2.36 0.11 0.00 -1.56 0.00 0.00 34.95 31.06 3i1r s ARG 13 CO -0.17 -0.08 0.91 0.54 -0.81 0.00 0.00 175.30 175.68 3i1r s VAL 14 N -1.91 0.00 0.21 7.11 0.11 -0.39 -4.98 120.40 120.55 3i1r s VAL 14 Ca 0.60 0.00 0.06 0.00 -2.93 0.00 0.00 61.98 59.71 3i1r s VAL 14 Cb -0.15 -1.00 -0.05 0.00 -1.53 0.00 0.00 36.38 33.65 3i1r s VAL 14 CO 0.20 0.00 -0.10 -0.44 -3.33 0.00 0.00 175.10 171.43 3i1r s SER 15 N -1.09 2.31 -0.02 3.54 0.01 -1.26 -1.57 113.70 115.62 3i1r s SER 15 Ca -0.04 -1.08 -0.30 0.00 1.31 0.00 0.00 55.95 55.84 3i1r s SER 15 Cb -0.00 -0.09 -0.05 0.00 0.21 0.00 0.00 66.02 66.09 3i1r s SER 15 CO 0.04 -0.29 1.33 -1.83 0.41 0.00 0.00 173.24 172.89 3i1r s GLU 16 N -3.72 4.31 0.00 12.44 -1.05 -1.26 -2.16 118.70 127.25 3i1r s GLU 16 Ca 0.23 1.85 0.00 0.00 -0.15 0.00 0.00 54.97 56.91 3i1r s GLU 16 Cb 0.02 -3.57 0.00 0.00 -0.44 0.00 0.00 34.13 30.13 3i1r s GLU 16 CO 0.07 -0.53 0.00 0.41 0.95 0.00 0.00 175.26 176.15 3i1r n GLY 17 N 3.54 0.60 3.88 -3.83 0.00 0.34 -4.99 105.19 104.74 3i1r n GLY 17 Ca 0.12 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.80 3i1r n GLY 17 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3i1r s GLN 18 N -0.63 3.63 -0.15 1.61 0.74 -0.92 -4.98 119.66 118.96 3i1r s GLN 18 Ca 0.00 -0.01 -0.04 0.00 0.05 0.00 0.00 55.36 55.35 3i1r s GLN 18 Cb 0.00 -3.05 -0.03 0.00 1.10 0.00 0.00 33.01 31.02 3i1r s GLN 18 CO 0.00 0.62 0.00 0.99 -0.55 0.00 0.00 175.29 176.35 3i1r s THR 19 N -1.34 4.28 0.13 -0.34 2.01 -1.26 -3.99 115.64 115.15 3i1r s THR 19 Ca 0.29 -0.23 0.05 0.00 0.31 0.00 0.00 61.69 62.12 3i1r s THR 19 Cb -0.13 -2.88 -0.04 0.00 0.01 0.00 0.00 72.50 69.46 3i1r s THR 19 CO 0.17 0.51 -0.12 0.68 -0.69 0.00 0.00 174.62 175.17 3i1r s VAL 20 N 0.04 1.25 -0.25 3.82 -7.23 -0.74 -5.00 120.40 112.28 3i1r s VAL 20 Ca 0.03 -1.87 -0.11 0.00 -1.81 0.00 0.00 61.98 58.21 3i1r s VAL 20 Cb -0.13 -1.66 -0.05 0.00 0.56 0.00 0.00 36.38 35.11 3i1r s VAL 20 CO 0.02 -0.57 0.20 -0.60 -0.31 0.00 0.00 175.10 173.84 3i1r s ARG 21 N -3.15 4.03 0.20 4.82 3.52 -1.26 -1.93 118.95 125.17 3i1r s ARG 21 Ca 0.12 -0.23 0.09 0.00 -0.13 0.00 0.00 55.73 55.58 3i1r s ARG 21 Cb -0.02 -3.59 -0.04 0.00 -1.56 0.00 0.00 34.95 29.74 3i1r s ARG 21 CO 0.02 -0.06 -0.06 -0.51 -0.81 0.00 0.00 175.30 173.88 3i1r s LEU 22 N 1.42 3.07 0.42 -0.88 1.43 -0.05 -4.99 118.68 119.11 3i1r s LEU 22 Ca 0.09 -0.58 -0.25 0.00 -1.03 0.00 0.00 54.13 52.36 3i1r s LEU 22 Cb -0.15 -1.71 -0.10 0.00 0.03 0.00 0.00 46.19 44.27 3i1r s LEU 22 CO 0.08 0.07 1.10 -0.62 0.23 0.00 0.00 176.35 177.21 3i1r n GLU 23 N -0.25 1.53 -1.54 1.70 -0.58 -1.26 -2.20 120.64 118.04 3i1r n GLU 23 Ca -0.09 0.55 -0.59 0.00 -0.42 0.00 0.00 57.16 56.60 3i1r n GLU 23 Cb 0.56 -2.16 -0.08 0.00 -0.57 0.00 0.00 31.44 29.20 3i1r n GLU 23 CO 0.00 0.00 0.00 1.17 -0.48 0.00 0.00 177.13 177.82 3i1r n LYS 24 N 0.07 0.16 -4.23 3.49 4.81 -1.26 -4.52 118.16 116.68 3i1r n LYS 24 Ca 0.09 0.06 -0.32 0.00 -0.87 0.00 0.00 58.31 57.27 3i1r n LYS 24 Cb 0.39 -1.58 -0.08 0.00 0.02 0.00 0.00 35.03 33.78 3i1r n LYS 24 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 3i1r s LEU 25 N 0.40 3.50 0.06 3.14 1.02 -1.26 -4.91 118.68 120.64 3i1r s LEU 25 Ca 0.92 -0.07 0.28 0.00 0.02 0.00 0.00 54.13 55.27 3i1r s LEU 25 Cb -1.25 -2.10 1.09 0.00 0.02 0.00 0.00 46.19 43.96 3i1r s LEU 25 CO 0.58 0.24 1.87 0.47 0.02 0.00 0.00 176.35 179.53 3i1r n ASP 26 N 1.07 0.25 -4.62 2.29 8.00 -1.26 -4.84 116.55 117.43 3i1r n ASP 26 Ca -0.13 0.52 -0.45 0.00 0.71 0.00 0.00 54.79 55.45 3i1r n ASP 26 Cb 0.52 -0.59 -0.02 0.00 -0.02 0.00 0.00 41.12 41.01 3i1r n ASP 26 CO 0.00 0.00 0.00 -0.38 -0.39 0.00 0.00 177.20 176.43 3i1r n ILE 27 N -1.73 1.59 -0.23 0.53 2.08 -1.26 -4.95 119.36 115.38 3i1r n ILE 27 Ca 0.06 -0.40 -0.25 0.00 0.56 0.00 0.00 62.75 62.73 3i1r n ILE 27 Cb 0.36 -1.16 0.24 0.00 -0.75 0.00 0.00 39.64 38.32 3i1r n ILE 27 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 3i1r n ALA 28 N 0.81 -4.16 1.59 -1.39 0.00 -1.26 -4.89 120.51 111.21 3i1r n ALA 28 Ca 0.10 -1.25 0.14 0.00 0.00 0.00 0.00 53.44 52.44 3i1r n ALA 28 Cb 0.31 -0.11 0.79 0.00 0.00 0.00 0.00 19.45 20.44 3i1r n ALA 28 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 3i1r n THR 29 N -5.25 0.05 -1.78 0.00 -1.04 -1.26 -3.86 114.28 101.14 3i1r n THR 29 Ca 0.11 0.01 0.00 0.00 -2.04 0.00 0.00 64.05 62.13 3i1r n THR 29 Cb 0.48 -0.56 0.00 0.00 -1.82 0.00 0.00 70.33 68.44 3i1r n THR 29 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 3i1r n GLY 30 N 0.92 0.12 0.00 3.41 0.00 -1.26 -4.01 105.19 104.38 3i1r n GLY 30 Ca 0.18 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.20 3i1r n GLY 30 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3i1r n GLU 31 N 0.00 0.68 -4.50 1.61 1.02 -1.25 -4.60 120.64 113.60 3i1r n GLU 31 Ca 0.00 0.00 -0.23 0.00 -0.02 0.00 0.00 57.16 56.91 3i1r n GLU 31 Cb 0.51 0.00 -0.16 0.00 -0.02 0.00 0.00 31.44 31.76 3i1r n GLU 31 CO 0.00 0.00 0.00 0.99 1.18 0.00 0.00 177.13 179.30 3i1r s THR 32 N -0.25 1.00 0.23 2.62 2.01 -1.26 -1.85 115.64 118.14 3i1r s THR 32 Ca 0.00 -0.41 0.07 0.00 0.31 0.00 0.00 61.69 61.66 3i1r s THR 32 Cb 0.00 -0.92 -0.04 0.00 0.01 0.00 0.00 72.50 71.55 3i1r s THR 32 CO 0.00 0.32 0.15 0.68 -0.69 0.00 0.00 174.62 175.08 3i1r s VAL 33 N 0.61 4.29 -0.23 3.82 -7.23 0.27 -4.94 120.40 116.99 3i1r s VAL 33 Ca -0.12 -1.41 -0.01 0.00 -1.81 0.00 0.00 61.98 58.63 3i1r s VAL 33 Cb -0.14 -3.28 0.07 0.00 0.56 0.00 0.00 36.38 33.58 3i1r s VAL 33 CO 0.03 -0.30 -0.00 -0.70 -0.31 0.00 0.00 175.10 173.82 3i1r s GLU 34 N -3.64 1.17 -0.81 4.82 2.12 -1.26 -1.45 118.70 119.64 3i1r s GLU 34 Ca 0.32 -0.82 -0.21 0.00 0.36 0.00 0.00 54.97 54.61 3i1r s GLU 34 Cb -0.08 -2.37 0.09 0.00 0.26 0.00 0.00 34.13 32.03 3i1r s GLU 34 CO 0.24 -0.67 1.11 -0.06 -0.54 0.00 0.00 175.26 175.33 3i1r s PHE 35 N 1.57 2.79 -1.72 5.30 0.08 0.32 -4.88 117.98 121.44 3i1r s PHE 35 Ca -0.02 -0.87 0.10 0.00 0.12 0.00 0.00 56.93 56.27 3i1r s PHE 35 Cb -0.18 -4.36 0.33 0.00 -0.57 0.00 0.00 43.02 38.24 3i1r s PHE 35 CO -0.09 -1.65 1.23 0.00 -0.10 0.00 0.00 175.22 174.61 3i1r n ALA 36 N 7.53 2.59 -3.28 5.36 0.00 -1.26 -0.03 120.51 131.42 3i1r n ALA 36 Ca 0.11 -0.69 -0.25 0.00 0.00 0.00 0.00 53.44 52.62 3i1r n ALA 36 Cb 0.48 -0.99 -0.08 0.00 0.00 0.00 0.00 19.45 18.86 3i1r n ALA 36 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 3i1r n GLU 37 N 0.50 0.82 -2.65 0.00 -0.00 -1.26 -4.69 120.64 113.37 3i1r n GLU 37 Ca 0.12 -3.40 -0.32 0.00 -0.00 0.00 0.00 57.16 53.56 3i1r n GLU 37 Cb 0.38 -1.45 -0.05 0.00 -0.00 0.00 0.00 31.44 30.33 3i1r n GLU 37 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.13 177.27 3i1r s VAL 38 N -1.06 4.51 -0.24 3.84 -7.23 -1.26 -4.45 120.40 114.50 3i1r s VAL 38 Ca 0.35 1.26 0.15 0.00 -1.81 0.00 0.00 61.98 61.92 3i1r s VAL 38 Cb 0.13 -3.67 0.35 0.00 0.56 0.00 0.00 36.38 33.76 3i1r s VAL 38 CO -0.12 -0.50 1.25 0.00 -0.31 0.00 0.00 175.10 175.42 3i1r n LEU 39 N -1.11 3.00 0.00 1.32 -0.00 -0.55 -1.83 117.00 117.82 3i1r n LEU 39 Ca 0.06 -2.78 0.00 0.00 -0.00 0.00 0.00 56.01 53.29 3i1r n LEU 39 Cb 0.54 -0.40 0.00 0.00 -0.00 0.00 0.00 43.42 43.56 3i1r n LEU 39 CO 0.43 0.67 0.00 0.80 -0.00 0.00 0.00 177.39 179.29 3i1r n MET 40 N -0.69 0.00 -4.04 1.47 0.00 -1.26 -3.41 117.12 109.19 3i1r n MET 40 Ca 0.16 0.00 -0.12 0.00 0.00 0.00 0.00 57.70 57.74 3i1r n MET 40 Cb 0.66 0.00 -0.11 0.00 0.00 0.00 0.00 33.22 33.77 3i1r n MET 40 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 175.97 176.39 3i1r s ILE 41 N -0.90 0.40 0.04 1.12 1.01 -0.55 -2.22 121.20 120.11 3i1r s ILE 41 Ca 0.00 -0.99 0.00 0.00 0.00 0.00 0.00 60.65 59.66 3i1r s ILE 41 Cb 0.00 -0.49 -0.03 0.00 0.01 0.00 0.00 42.46 41.95 3i1r s ILE 41 CO 0.00 -0.40 -0.04 0.00 0.00 0.00 0.00 174.94 174.50 3i1r s ALA 42 N -1.35 0.44 0.00 9.38 0.00 -0.01 0.37 121.76 130.59 3i1r s ALA 42 Ca -0.11 -0.96 0.00 0.00 0.00 0.00 0.00 51.96 50.89 3i1r s ALA 42 Cb -0.10 0.18 0.00 0.00 0.00 0.00 0.00 23.12 23.21 3i1r s ALA 42 CO -0.00 -0.23 0.00 0.09 0.00 0.00 0.00 175.76 175.62 3i1r n ASN 43 N 0.78 0.00 0.07 0.00 5.03 -1.26 -3.62 115.26 116.26 3i1r n ASN 43 Ca -0.18 0.00 -0.00 0.00 0.87 0.00 0.00 54.58 55.27 3i1r n ASN 43 Cb 0.58 0.00 -0.05 0.00 -1.02 0.00 0.00 39.78 39.29 3i1r n ASN 43 CO 0.00 0.00 0.00 1.23 -1.83 0.00 0.00 177.26 176.66 3i1r h GLY 44 N 0.00 0.00 -7.22 7.41 0.00 -2.04 -3.44 103.07 97.78 3i1r h GLY 44 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 47.33 46.93 3i1r h GLY 44 CO 0.00 0.00 -0.75 -0.54 0.00 0.00 0.00 176.54 175.25 3i1r s GLU 45 N -2.90 0.10 0.46 4.80 0.41 -1.26 -5.16 118.70 115.15 3i1r s GLU 45 Ca 0.00 0.23 0.07 0.00 -0.41 0.00 0.00 54.97 54.86 3i1r s GLU 45 Cb 0.08 -0.86 0.00 0.00 -1.78 0.00 0.00 34.13 31.57 3i1r s GLU 45 CO 0.79 -0.39 0.41 -1.83 -0.49 0.00 0.00 175.26 173.74 3i1r s GLU 46 N 2.12 2.43 -0.25 1.61 1.03 -1.26 -4.87 118.70 119.50 3i1r s GLU 46 Ca 0.04 -1.68 -0.00 0.00 0.03 0.00 0.00 54.97 53.36 3i1r s GLU 46 Cb -0.13 -2.31 0.07 0.00 -0.80 0.00 0.00 34.13 30.97 3i1r s GLU 46 CO -0.05 -0.35 0.00 0.08 -1.33 0.00 0.00 175.26 173.62 3i1r s VAL 47 N -2.57 1.26 0.06 1.83 1.01 0.16 -4.97 120.40 117.18 3i1r s VAL 47 Ca 0.45 -1.21 -0.14 0.00 0.00 0.00 0.00 61.98 61.08 3i1r s VAL 47 Cb -0.03 -1.69 -0.06 0.00 0.00 0.00 0.00 36.38 34.60 3i1r s VAL 47 CO 0.27 -0.27 0.45 -1.59 0.00 0.00 0.00 175.10 173.96 3i1r s LYS 48 N 1.49 3.92 -0.41 2.72 0.00 -1.26 -1.49 119.74 124.71 3i1r s LYS 48 Ca -0.01 0.40 -0.27 0.00 0.00 0.00 0.00 55.97 56.10 3i1r s LYS 48 Cb -0.18 -3.11 -0.06 0.00 0.00 0.00 0.00 37.83 34.48 3i1r s LYS 48 CO -0.10 0.61 2.29 0.96 0.00 0.00 0.00 175.35 179.11 3i1r s ILE 49 N -1.24 3.05 0.11 3.79 -4.36 -1.22 -4.82 121.20 116.51 3i1r s ILE 49 Ca 0.29 0.04 -0.26 0.00 -0.26 0.00 0.00 60.65 60.46 3i1r s ILE 49 Cb -0.16 -3.11 -0.09 0.00 1.25 0.00 0.00 42.46 40.36 3i1r s ILE 49 CO 0.16 -0.09 1.44 1.23 0.24 0.00 0.00 174.94 177.92 3i1r h GLY 50 N 17.78 -1.20 0.00 6.27 0.00 -1.94 -3.40 103.07 120.57 3i1r h GLY 50 Ca -0.30 0.75 0.00 0.00 0.00 0.00 0.00 47.33 47.79 3i1r h GLY 50 CO 1.10 -0.24 0.00 3.33 0.00 0.00 0.00 176.54 180.73 3i1r n VAL 51 N -4.84 0.00 -2.91 4.60 0.24 -1.26 -5.05 118.33 109.12 3i1r n VAL 51 Ca -0.03 0.00 -0.34 0.00 -2.04 0.00 0.00 64.34 61.94 3i1r n VAL 51 Cb 0.27 -1.40 -0.07 0.00 -1.47 0.00 0.00 33.84 31.17 3i1r n VAL 51 CO 0.00 0.00 0.00 -2.16 -2.14 0.00 0.00 176.83 172.53 3i1r s PRO 52 N 0.81 4.22 0.19 7.34 0.05 -1.26 -4.80 135.00 141.55 3i1r s PRO 52 Ca 0.00 1.02 0.00 0.00 0.05 0.00 0.00 61.00 62.07 3i1r s PRO 52 Cb 0.00 -2.36 0.00 0.00 0.05 0.00 0.00 34.50 32.19 3i1r s PRO 52 CO 0.00 0.08 0.00 1.19 0.05 0.00 0.00 177.00 178.32 3i1r n PHE 53 N -0.33 -2.37 -3.17 0.56 3.72 -1.26 -4.93 117.46 109.69 3i1r n PHE 53 Ca 0.05 1.23 -0.39 0.00 -0.05 0.00 0.00 57.45 58.29 3i1r n PHE 53 Cb 0.53 -2.56 -0.05 0.00 -0.94 0.00 0.00 39.48 36.45 3i1r n PHE 53 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 3i1r s VAL 54 N -1.56 5.11 0.00 -4.37 0.11 -0.76 -4.70 120.40 114.23 3i1r s VAL 54 Ca 0.00 1.22 0.00 0.00 -2.93 0.00 0.00 61.98 60.27 3i1r s VAL 54 Cb 0.00 -3.94 0.00 0.00 -1.53 0.00 0.00 36.38 30.91 3i1r s VAL 54 CO 0.00 0.29 0.00 -0.90 -3.33 0.00 0.00 175.10 171.16 3i1r n ASP 55 N 3.72 0.00 -1.82 3.54 5.75 -1.26 0.31 116.55 126.79 3i1r n ASP 55 Ca -0.04 0.00 -0.02 0.00 -0.01 0.00 0.00 54.79 54.72 3i1r n ASP 55 Cb 0.51 0.00 0.31 0.00 -1.03 0.00 0.00 41.12 40.92 3i1r n ASP 55 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3i1r n GLY 56 N 0.00 3.68 3.70 6.12 0.00 -1.26 -5.00 105.19 112.43 3i1r n GLY 56 Ca 0.00 -1.01 -0.44 0.00 0.00 0.00 0.00 46.02 44.57 3i1r n GLY 56 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i1r n GLY 57 N -0.13 1.09 3.49 -0.02 0.00 0.15 -4.84 105.19 104.92 3i1r n GLY 57 Ca 0.36 0.52 -0.10 0.00 0.00 0.00 0.00 46.02 46.81 3i1r n GLY 57 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i1r s VAL 58 N 0.23 -0.01 -0.19 1.61 0.11 -1.21 -4.19 120.40 116.76 3i1r s VAL 58 Ca 0.69 0.03 -0.03 0.00 -2.93 0.00 0.00 61.98 59.74 3i1r s VAL 58 Cb -0.59 -0.83 -0.01 0.00 -1.53 0.00 0.00 36.38 33.42 3i1r s VAL 58 CO 0.46 0.01 -0.08 -0.63 -3.33 0.00 0.00 175.10 171.53 3i1r s ILE 59 N 1.21 3.26 -0.03 7.04 1.01 0.95 -1.86 121.20 132.79 3i1r s ILE 59 Ca -0.07 -0.55 -0.02 0.00 0.00 0.00 0.00 60.65 60.01 3i1r s ILE 59 Cb -0.06 -2.44 -0.04 0.00 0.01 0.00 0.00 42.46 39.93 3i1r s ILE 59 CO -0.12 0.47 0.09 -0.54 0.00 0.00 0.00 174.94 174.83 3i1r s LYS 60 N 1.04 3.14 -0.16 2.79 1.02 -1.26 0.12 119.74 126.41 3i1r s LYS 60 Ca 0.00 -0.41 -0.29 0.00 0.02 0.00 0.00 55.97 55.29 3i1r s LYS 60 Cb -0.15 -2.91 0.10 0.00 -0.52 0.00 0.00 37.83 34.34 3i1r s LYS 60 CO -0.01 0.68 0.84 0.00 -0.92 0.00 0.00 175.35 175.94 3i1r s ALA 61 N -1.14 -1.85 -0.07 5.17 0.00 -0.53 0.02 121.76 123.35 3i1r s ALA 61 Ca 0.21 1.63 -0.02 0.00 0.00 0.00 0.00 51.96 53.78 3i1r s ALA 61 Cb -0.12 -0.68 -0.03 0.00 0.00 0.00 0.00 23.12 22.28 3i1r s ALA 61 CO 0.11 -0.32 0.02 -1.83 0.00 0.00 0.00 175.76 173.74 3i1r s GLU 62 N -0.61 3.00 0.39 0.00 -1.05 -1.26 0.97 118.70 120.14 3i1r s GLU 62 Ca -0.04 -0.41 -0.23 0.00 -0.15 0.00 0.00 54.97 54.14 3i1r s GLU 62 Cb -0.02 -2.81 -0.10 0.00 -0.44 0.00 0.00 34.13 30.75 3i1r s GLU 62 CO 0.03 0.70 0.96 0.14 0.95 0.00 0.00 175.26 178.04 3i1r s VAL 63 N -0.94 4.22 -0.41 1.83 -7.23 -0.77 -1.75 120.40 115.35 3i1r s VAL 63 Ca 0.15 1.57 0.07 0.00 -1.81 0.00 0.00 61.98 61.96 3i1r s VAL 63 Cb -0.11 -3.74 0.23 0.00 0.56 0.00 0.00 36.38 33.31 3i1r s VAL 63 CO 0.04 -0.12 0.53 0.52 -0.31 0.00 0.00 175.10 175.77 3i1r n VAL 64 N -0.18 -0.70 -0.34 1.32 0.31 0.76 -4.01 118.33 115.49 3i1r n VAL 64 Ca 0.05 -3.54 0.00 0.00 -0.01 0.00 0.00 64.34 60.84 3i1r n VAL 64 Cb 0.52 -1.44 0.00 0.00 -0.91 0.00 0.00 33.84 32.01 3i1r n VAL 64 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3i1r n ALA 65 N 1.75 -2.27 -2.07 3.52 0.00 -1.26 -4.44 120.51 115.73 3i1r n ALA 65 Ca 0.21 0.00 -0.25 0.00 0.00 0.00 0.00 53.44 53.41 3i1r n ALA 65 Cb 0.53 -0.38 0.04 0.00 0.00 0.00 0.00 19.45 19.64 3i1r n ALA 65 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.50 176.49 3i1r s HIS 66 N -0.08 3.10 -0.02 0.00 3.76 -1.26 -2.71 115.29 118.07 3i1r s HIS 66 Ca 0.00 0.40 -0.23 0.00 -0.15 0.00 0.00 55.06 55.08 3i1r s HIS 66 Cb 0.00 -2.76 0.07 0.00 1.11 0.00 0.00 32.58 31.00 3i1r s HIS 66 CO 0.00 -0.88 1.02 0.41 -0.85 0.00 0.00 174.74 174.44 3i1r n GLY 67 N -2.52 0.30 3.10 -2.22 0.00 -0.43 -4.99 105.19 98.42 3i1r n GLY 67 Ca 0.05 -1.00 -0.25 0.00 0.00 0.00 0.00 46.02 44.83 3i1r n GLY 67 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3i1r s ARG 68 N -2.01 1.56 0.19 1.61 0.52 -1.26 -1.47 118.95 118.09 3i1r s ARG 68 Ca 0.24 -0.53 -0.03 0.00 -0.52 0.00 0.00 55.73 54.89 3i1r s ARG 68 Cb -0.01 -1.38 0.05 0.00 0.52 0.00 0.00 34.95 34.14 3i1r s ARG 68 CO -0.01 0.21 0.13 0.41 0.02 0.00 0.00 175.30 176.07 3i1r n GLY 69 N 3.18 -3.20 3.74 -3.53 0.00 -0.71 -4.94 105.19 99.74 3i1r n GLY 69 Ca -0.18 -1.33 -0.41 0.00 0.00 0.00 0.00 46.02 44.10 3i1r n GLY 69 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3i1r s GLU 70 N -3.31 4.66 0.47 1.61 2.02 -1.26 -4.80 118.70 118.08 3i1r s GLU 70 Ca 0.10 1.34 -0.22 0.00 0.02 0.00 0.00 54.97 56.20 3i1r s GLU 70 Cb -0.01 -3.35 -0.10 0.00 0.10 0.00 0.00 34.13 30.77 3i1r s GLU 70 CO 0.08 0.30 0.84 1.17 0.02 0.00 0.00 175.26 177.67 3i1r n LYS 71 N 2.53 1.00 -3.86 1.61 4.81 -1.26 -4.68 118.16 118.32 3i1r n LYS 71 Ca -0.00 0.37 -0.14 0.00 -0.87 0.00 0.00 58.31 57.67 3i1r n LYS 71 Cb 0.49 -1.91 -0.15 0.00 0.02 0.00 0.00 35.03 33.48 3i1r n LYS 71 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 3i1r s VAL 72 N -1.41 0.03 0.24 3.15 0.11 0.10 -4.94 120.40 117.69 3i1r s VAL 72 Ca 0.66 0.09 -0.30 0.00 -2.93 0.00 0.00 61.98 59.50 3i1r s VAL 72 Cb -0.53 -0.10 -0.09 0.00 -1.53 0.00 0.00 36.38 34.13 3i1r s VAL 72 CO 0.55 0.07 1.02 -0.54 -3.33 0.00 0.00 175.10 172.86 3i1r s LYS 73 N 0.58 4.74 -0.15 1.54 -0.14 -1.26 -2.04 119.74 123.01 3i1r s LYS 73 Ca -0.05 1.63 -0.01 0.00 -1.36 0.00 0.00 55.97 56.17 3i1r s LYS 73 Cb -0.07 -3.25 -0.02 0.00 -1.68 0.00 0.00 37.83 32.81 3i1r s LYS 73 CO -0.01 0.34 -0.10 0.42 -0.76 0.00 0.00 175.35 175.24 3i1r s ILE 74 N -1.00 3.30 -0.06 2.17 1.09 0.22 -4.98 121.20 121.95 3i1r s ILE 74 Ca 0.44 -0.56 0.04 0.00 -1.10 0.00 0.00 60.65 59.47 3i1r s ILE 74 Cb -0.28 -2.42 -0.00 0.00 -1.06 0.00 0.00 42.46 38.70 3i1r s ILE 74 CO 0.36 0.51 -0.19 -0.69 -0.10 0.00 0.00 174.94 174.82 3i1r s VAL 75 N 0.46 1.63 -0.10 2.92 1.01 -1.26 -0.70 120.40 124.36 3i1r s VAL 75 Ca -0.07 -0.81 0.01 0.00 0.00 0.00 0.00 61.98 61.11 3i1r s VAL 75 Cb -0.15 -1.40 0.02 0.00 0.00 0.00 0.00 36.38 34.85 3i1r s VAL 75 CO 0.04 0.46 -0.13 -0.54 0.00 0.00 0.00 175.10 174.93 3i1r s LYS 76 N 0.09 1.97 -0.09 2.72 1.02 0.08 -5.02 119.74 120.50 3i1r s LYS 76 Ca -0.07 -0.47 -0.04 0.00 0.02 0.00 0.00 55.97 55.42 3i1r s LYS 76 Cb -0.13 -1.72 0.05 0.00 -0.52 0.00 0.00 37.83 35.51 3i1r s LYS 76 CO 0.04 -0.08 0.18 0.12 -0.92 0.00 0.00 175.35 174.69 3i1r s PHE 77 N 1.04 -0.23 -0.34 3.18 2.19 -1.26 -1.28 117.98 121.28 3i1r s PHE 77 Ca -0.06 0.68 -0.04 0.00 0.33 0.00 0.00 56.93 57.84 3i1r s PHE 77 Cb -0.15 -0.19 0.06 0.00 -1.31 0.00 0.00 43.02 41.43 3i1r s PHE 77 CO -0.02 -0.28 0.09 0.50 1.83 0.00 0.00 175.22 177.34 3i1r s ARG 78 N 2.20 2.39 0.33 10.12 6.06 -0.37 -5.02 118.95 134.67 3i1r s ARG 78 Ca 0.01 -1.38 -0.29 0.00 -2.50 0.00 0.00 55.73 51.57 3i1r s ARG 78 Cb -0.12 -3.38 -0.11 0.00 0.06 0.00 0.00 34.95 31.40 3i1r s ARG 78 CO -0.06 -0.75 1.56 2.89 -2.50 0.00 0.00 175.30 176.44 3i1r n ARG 79 N 4.68 2.72 0.00 5.12 1.85 -1.26 -2.38 116.66 127.40 3i1r n ARG 79 Ca -0.10 0.96 0.00 0.00 -1.00 0.00 0.00 57.85 57.71 3i1r n ARG 79 Cb 0.43 -2.73 0.00 0.00 -1.05 0.00 0.00 32.46 29.11 3i1r n ARG 79 CO 0.00 0.00 0.00 0.54 -0.01 0.00 0.00 177.63 178.16 3i1r n ARG 80 N 1.46 0.00 -0.70 2.89 1.74 -1.26 -4.77 116.66 116.03 3i1r n ARG 80 Ca 0.05 0.00 0.08 0.00 -0.77 0.00 0.00 57.85 57.21 3i1r n ARG 80 Cb 0.38 -2.16 0.35 0.00 -1.02 0.00 0.00 32.46 30.00 3i1r n ARG 80 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 3i1r n LYS 81 N -1.92 4.08 -3.87 5.56 4.76 -1.00 -4.95 118.16 120.82 3i1r n LYS 81 Ca 0.00 -2.99 -0.25 0.00 -2.87 0.00 0.00 58.31 52.20 3i1r n LYS 81 Cb 0.00 -2.04 0.01 0.00 -1.84 0.00 0.00 35.03 31.15 3i1r n LYS 81 CO 0.00 0.00 0.00 1.58 -1.37 0.00 0.00 177.40 177.61 3i1r n HIS 82 N 0.44 -1.86 -3.70 2.13 -0.00 -1.26 -4.95 115.22 106.03 3i1r n HIS 82 Ca 0.25 0.81 -0.11 0.00 -0.00 0.00 0.00 57.72 58.68 3i1r n HIS 82 Cb 1.03 -3.98 -0.11 0.00 -0.00 0.00 0.00 29.99 26.92 3i1r n HIS 82 CO 0.00 0.00 0.00 -0.47 -0.00 0.00 0.00 176.34 175.87 3i1r s TYR 83 N -3.69 -0.56 -0.20 1.57 6.14 -1.26 -5.09 117.35 114.26 3i1r s TYR 83 Ca 0.16 1.20 -0.27 0.00 0.64 0.00 0.00 57.07 58.80 3i1r s TYR 83 Cb -0.08 0.22 0.09 0.00 0.42 0.00 0.00 41.96 42.61 3i1r s TYR 83 CO 0.85 -0.33 0.83 -0.98 0.64 0.00 0.00 175.55 176.56 3i1r s ARG 84 N 1.47 0.78 0.05 4.97 1.70 -1.26 -1.23 118.95 125.43 3i1r s ARG 84 Ca -0.09 0.57 0.02 0.00 -0.47 0.00 0.00 55.73 55.76 3i1r s ARG 84 Cb -0.09 0.37 -0.03 0.00 -0.57 0.00 0.00 34.95 34.63 3i1r s ARG 84 CO -0.12 -0.16 -0.07 -1.59 -1.08 0.00 0.00 175.30 172.28 3i1r s LYS 85 N -0.31 0.57 0.02 3.89 -2.85 -0.40 -5.01 119.74 115.65 3i1r s LYS 85 Ca -0.02 -0.89 0.08 0.00 -1.00 0.00 0.00 55.97 54.13 3i1r s LYS 85 Cb -0.03 -0.19 -0.03 0.00 -2.06 0.00 0.00 37.83 35.52 3i1r s LYS 85 CO 0.02 0.01 -0.23 -0.65 0.10 0.00 0.00 175.35 174.60 3i1r s GLN 86 N -2.19 2.01 -0.14 1.78 -0.21 -1.26 -0.74 119.66 118.92 3i1r s GLN 86 Ca -0.05 -0.99 -0.09 0.00 0.02 0.00 0.00 55.36 54.25 3i1r s GLN 86 Cb -0.06 -2.08 0.04 0.00 1.00 0.00 0.00 33.01 31.92 3i1r s GLN 86 CO -0.01 0.54 0.34 -1.14 -2.12 0.00 0.00 175.29 172.90 3i1r s GLN 87 N -1.05 0.35 0.06 2.91 0.74 0.13 -4.98 119.66 117.81 3i1r s GLN 87 Ca 0.12 0.59 -0.03 0.00 0.05 0.00 0.00 55.36 56.08 3i1r s GLN 87 Cb -0.10 0.04 -0.05 0.00 1.10 0.00 0.00 33.01 34.00 3i1r s GLN 87 CO 0.02 -0.11 0.26 0.20 -0.55 0.00 0.00 175.29 175.11 3i1r s GLY 88 N 0.85 2.21 0.04 2.59 0.00 -1.26 0.70 107.32 112.45 3i1r s GLY 88 Ca -0.05 -0.69 -0.15 0.00 0.00 0.00 0.00 44.72 43.82 3i1r s GLY 88 CO -0.06 -0.61 0.34 -1.58 0.00 0.00 0.00 173.10 171.20 3i1r s HIS 89 N -1.47 -0.17 0.09 1.90 5.04 -0.87 -4.95 115.29 114.86 3i1r s HIS 89 Ca 0.34 0.09 0.00 0.00 -1.54 0.00 0.00 55.06 53.94 3i1r s HIS 89 Cb -0.13 0.14 0.00 0.00 0.04 0.00 0.00 32.58 32.63 3i1r s HIS 89 CO 0.23 -0.52 0.00 0.54 -2.34 0.00 0.00 174.74 172.65 3i1r n ARG 90 N 0.60 0.00 -0.22 2.88 1.74 -1.26 0.01 116.66 120.42 3i1r n ARG 90 Ca -0.19 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 56.89 3i1r n ARG 90 Cb 0.59 -0.28 0.00 0.00 -1.02 0.00 0.00 32.46 31.76 3i1r n ARG 90 CO 0.00 0.00 0.00 0.94 -1.52 0.00 0.00 177.63 177.05 3i1r n GLN 91 N -3.17 0.00 -1.68 5.56 -0.06 -1.26 -3.80 117.38 112.97 3i1r n GLN 91 Ca 0.00 0.22 -0.29 0.00 -2.00 0.00 0.00 57.00 54.92 3i1r n GLN 91 Cb 0.00 0.00 0.16 0.00 -4.06 0.00 0.00 30.24 26.34 3i1r n GLN 91 CO 0.00 0.00 0.00 -1.58 -0.20 0.00 0.00 177.06 175.28 3i1r s TRP 92 N -0.02 1.90 -0.22 3.69 0.52 -1.26 -1.73 118.94 121.82 3i1r s TRP 92 Ca 0.00 0.57 -0.31 0.00 0.02 0.00 0.00 56.10 56.38 3i1r s TRP 92 Cb 0.00 -3.71 0.16 0.00 -1.15 0.00 0.00 33.47 28.77 3i1r s TRP 92 CO 0.00 -2.62 1.20 -0.59 0.02 0.00 0.00 176.95 174.96 3i1r s PHE 93 N -3.53 -0.18 0.06 -1.98 -0.12 -0.54 -4.36 117.98 107.34 3i1r s PHE 93 Ca 0.69 0.27 0.07 0.00 -0.05 0.00 0.00 56.93 57.91 3i1r s PHE 93 Cb -0.09 0.48 -0.03 0.00 -0.63 0.00 0.00 43.02 42.76 3i1r s PHE 93 CO 0.53 -0.18 -0.21 0.95 -0.05 0.00 0.00 175.22 176.26 3i1r s THR 94 N -1.33 1.66 0.03 -4.49 -4.23 -0.93 -1.31 115.64 105.04 3i1r s THR 94 Ca 0.05 -1.30 0.04 0.00 -1.18 0.00 0.00 61.69 59.31 3i1r s THR 94 Cb -0.01 -1.47 -0.04 0.00 1.34 0.00 0.00 72.50 72.33 3i1r s THR 94 CO -0.04 0.12 -0.07 -1.81 -0.54 0.00 0.00 174.62 172.28 3i1r s ASP 95 N -1.39 4.59 0.07 3.99 1.11 -1.10 -0.87 116.67 123.06 3i1r s ASP 95 Ca 0.07 -0.20 0.05 0.00 0.18 0.00 0.00 52.55 52.64 3i1r s ASP 95 Cb -0.09 -1.03 -0.03 0.00 1.07 0.00 0.00 42.92 42.84 3i1r s ASP 95 CO 0.02 0.25 -0.13 0.68 1.18 0.00 0.00 175.17 177.18 3i1r s VAL 96 N -1.06 0.99 -0.41 -1.27 -7.23 -0.81 -0.17 120.40 110.44 3i1r s VAL 96 Ca 0.19 -1.26 0.18 0.00 -1.81 0.00 0.00 61.98 59.27 3i1r s VAL 96 Cb -0.11 -0.98 -0.24 0.00 0.56 0.00 0.00 36.38 35.61 3i1r s VAL 96 CO 0.09 -0.26 0.57 1.17 -0.31 0.00 0.00 175.10 176.36 3i1r n LYS 97 N 1.31 0.83 -2.07 4.82 4.81 -0.72 -1.80 118.16 125.34 3i1r n LYS 97 Ca -0.21 -0.09 -0.03 0.00 -0.87 0.00 0.00 58.31 57.11 3i1r n LYS 97 Cb 0.54 -1.39 -0.02 0.00 0.02 0.00 0.00 35.03 34.18 3i1r n LYS 97 CO 0.00 0.00 0.00 -0.89 1.17 0.00 0.00 177.40 177.68 3i1r n ILE 98 N -1.80 -9.13 0.15 3.15 2.08 -1.26 -3.25 119.36 109.31 3i1r n ILE 98 Ca -0.00 1.80 0.03 0.00 0.56 0.00 0.00 62.75 65.13 3i1r n ILE 98 Cb 0.38 -5.26 -0.04 0.00 -0.75 0.00 0.00 39.64 33.98 3i1r n ILE 98 CO 0.00 0.00 0.00 0.35 0.56 0.00 0.00 176.55 177.46 3i1r n THR 99 N 1.07 0.00 0.00 1.39 -2.24 -0.14 -0.50 114.28 113.86 3i1r n THR 99 Ca -0.19 -0.27 0.00 0.00 -2.27 0.00 0.00 64.05 61.32 3i1r n THR 99 Cb 0.30 0.72 0.00 0.00 -2.10 0.00 0.00 70.33 69.25 3i1r n THR 99 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3i1r n GLY 100 N 1.58 1.45 3.46 3.38 0.00 0.10 -4.85 105.19 110.31 3i1r n GLY 100 Ca 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.82 3i1r n GLY 100 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3i1r n ILE 101 N 0.00 -7.03 -2.83 -0.61 2.08 -1.23 -4.81 119.36 104.93 3i1r n ILE 101 Ca 0.00 -0.95 -0.43 0.00 0.56 0.00 0.00 62.75 61.93 3i1r n ILE 101 Cb 0.00 -5.28 -0.04 0.00 -0.75 0.00 0.00 39.64 33.57 3i1r n ILE 101 CO 0.00 0.00 0.00 -0.44 0.56 0.00 0.00 176.55 176.67 3i1r s SER 102 N -3.78 6.54 0.00 4.38 0.01 -0.78 -5.01 113.70 115.06 3i1r s SER 102 Ca 0.29 0.22 0.00 0.00 1.31 0.00 0.00 55.95 57.77 3i1r s SER 102 Cb -0.06 -2.45 0.00 0.00 0.21 0.00 0.00 66.02 63.72 3i1r s SER 102 CO 0.78 -0.99 0.25 0.00 0.41 0.00 0.00 173.24 173.68