#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1r s PHE 2 N 0.00 1.19 -0.28 3.17 0.08 -1.26 -4.95 117.98 115.93 3i1r s PHE 2 Ca 0.00 0.79 -0.00 0.00 0.12 0.00 0.00 56.93 57.84 3i1r s PHE 2 Cb 0.00 -3.86 0.05 0.00 -0.57 0.00 0.00 43.02 38.64 3i1r s PHE 2 CO 0.00 -3.62 -0.04 0.95 -0.10 0.00 0.00 175.22 172.41 3i1r s THR 3 N 9.15 2.71 -0.37 0.64 -4.23 -1.26 -1.98 115.64 120.30 3i1r s THR 3 Ca 0.98 -1.45 -0.11 0.00 -1.18 0.00 0.00 61.69 59.93 3i1r s THR 3 Cb -0.28 -2.56 0.03 0.00 1.34 0.00 0.00 72.50 71.03 3i1r s THR 3 CO 0.33 -0.07 0.20 -0.63 -0.54 0.00 0.00 174.62 173.91 3i1r s ILE 4 N 1.21 4.51 0.21 2.99 1.01 -0.72 -4.99 121.20 125.40 3i1r s ILE 4 Ca -0.06 -0.89 -0.18 0.00 0.00 0.00 0.00 60.65 59.52 3i1r s ILE 4 Cb -0.20 -3.52 -0.08 0.00 0.01 0.00 0.00 42.46 38.67 3i1r s ILE 4 CO -0.03 -0.23 0.69 0.54 0.00 0.00 0.00 174.94 175.91 3i1r s ASN 5 N 1.54 7.01 0.30 3.58 6.03 -1.26 -0.98 114.94 131.16 3i1r s ASN 5 Ca 0.02 1.35 -0.18 0.00 -1.03 0.00 0.00 52.86 53.01 3i1r s ASN 5 Cb -0.19 -2.39 0.02 0.00 -3.03 0.00 0.00 41.25 35.66 3i1r s ASN 5 CO 0.06 0.05 0.69 0.00 -2.03 0.00 0.00 177.10 175.87 3i1r s ALA 6 N -1.51 -0.92 0.35 3.54 0.00 -0.82 -4.66 121.76 117.74 3i1r s ALA 6 Ca 0.42 -0.52 0.09 0.00 0.00 0.00 0.00 51.96 51.95 3i1r s ALA 6 Cb -0.16 0.85 -0.06 0.00 0.00 0.00 0.00 23.12 23.75 3i1r s ALA 6 CO 0.21 -0.99 -0.07 -1.21 0.00 0.00 0.00 175.76 173.69 3i1r s GLU 7 N -3.57 1.86 -0.01 0.00 2.02 -1.10 -3.59 118.70 114.32 3i1r s GLU 7 Ca 0.14 -1.93 -0.26 0.00 0.02 0.00 0.00 54.97 52.95 3i1r s GLU 7 Cb -0.05 -1.73 -0.04 0.00 0.10 0.00 0.00 34.13 32.41 3i1r s GLU 7 CO 0.09 0.12 0.79 0.14 0.02 0.00 0.00 175.26 176.42 3i1r s VAL 8 N -2.61 4.88 0.32 2.63 -7.23 -1.26 -1.51 120.40 115.61 3i1r s VAL 8 Ca 0.33 1.67 -0.29 0.00 -1.81 0.00 0.00 61.98 61.88 3i1r s VAL 8 Cb 0.03 -4.14 -0.11 0.00 0.56 0.00 0.00 36.38 32.72 3i1r s VAL 8 CO 0.17 0.27 1.44 -0.13 -0.31 0.00 0.00 175.10 176.55 3i1r s ARG 9 N 0.51 4.22 -0.04 4.82 0.52 -0.57 -4.90 118.95 123.51 3i1r s ARG 9 Ca 0.41 2.41 0.16 0.00 -0.52 0.00 0.00 55.73 58.19 3i1r s ARG 9 Cb -0.20 -3.04 -0.25 0.00 0.52 0.00 0.00 34.95 31.98 3i1r s ARG 9 CO 0.22 -0.43 0.33 0.36 0.02 0.00 0.00 175.30 175.81 3i1r n LYS 10 N 1.35 0.60 -4.43 3.54 -0.00 -1.26 -4.97 118.16 112.99 3i1r n LYS 10 Ca 0.03 -0.14 -0.25 0.00 -0.00 0.00 0.00 58.31 57.95 3i1r n LYS 10 Cb 0.40 -1.40 -0.11 0.00 -0.00 0.00 0.00 35.03 33.92 3i1r n LYS 10 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.40 176.19 3i1r s GLU 11 N -3.08 1.56 0.01 -1.58 2.02 -1.26 -5.16 118.70 111.22 3i1r s GLU 11 Ca -0.06 -1.61 -0.03 0.00 0.02 0.00 0.00 54.97 53.29 3i1r s GLU 11 Cb 0.10 -1.78 -0.01 0.00 0.10 0.00 0.00 34.13 32.54 3i1r s GLU 11 CO 0.69 0.36 0.04 1.14 0.02 0.00 0.00 175.26 177.51 3i1r s GLN 12 N -2.99 0.38 0.00 1.61 1.03 -1.26 -4.93 119.66 113.50 3i1r s GLN 12 Ca 0.24 -0.50 0.00 0.00 0.04 0.00 0.00 55.36 55.13 3i1r s GLN 12 Cb -0.07 0.15 0.00 0.00 0.03 0.00 0.00 33.01 33.12 3i1r s GLN 12 CO 0.11 -0.08 0.00 0.41 -2.54 0.00 0.00 175.29 173.20 3i1r n GLY 13 N 1.58 3.29 0.60 2.60 0.00 -1.26 -4.55 105.19 107.45 3i1r n GLY 13 Ca -0.23 -1.89 0.41 0.00 0.00 0.00 0.00 46.02 44.32 3i1r n GLY 13 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 3i1r h LYS 14 N 0.00 0.00 0.00 1.61 2.10 -2.01 0.41 116.57 118.69 3i1r h LYS 14 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3i1r h LYS 14 Cb 0.00 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.33 3i1r h LYS 14 CO 0.00 0.00 0.00 0.41 -2.00 0.00 0.00 179.45 177.86 3i1r n GLY 15 N -1.82 -2.76 0.24 0.07 0.00 -1.26 -1.73 105.19 97.93 3i1r n GLY 15 Ca 0.32 0.10 -0.03 0.00 0.00 0.00 0.00 46.02 46.41 3i1r n GLY 15 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i1r h ALA 16 N -1.91 0.24 -1.01 4.61 0.00 -1.46 -2.48 119.26 117.24 3i1r h ALA 16 Ca 0.00 0.19 0.25 0.00 0.00 0.00 0.00 54.91 55.35 3i1r h ALA 16 Cb 0.00 0.48 -0.09 0.00 0.00 0.00 0.00 17.79 18.18 3i1r h ALA 16 CO 0.00 -0.50 0.65 0.77 0.00 0.00 0.00 179.25 180.17 3i1r h SER 17 N -0.06 0.47 0.17 0.00 0.02 -0.19 0.10 113.55 114.07 3i1r h SER 17 Ca 0.24 0.08 -0.28 0.00 -0.84 0.00 0.00 61.79 60.99 3i1r h SER 17 Cb 0.43 -0.00 0.02 0.00 0.14 0.00 0.00 62.40 62.99 3i1r h SER 17 CO -0.56 0.12 -1.35 0.03 -1.14 0.00 0.00 176.83 173.93 3i1r h ARG 18 N 0.43 0.36 -0.71 3.45 3.08 -0.90 -3.17 114.38 116.92 3i1r h ARG 18 Ca 0.57 -0.62 0.16 0.00 0.07 0.00 0.00 59.98 60.16 3i1r h ARG 18 Cb 1.38 0.23 -0.12 0.00 0.08 0.00 0.00 29.97 31.55 3i1r h ARG 18 CO -0.28 1.29 0.06 0.00 -1.07 0.00 0.00 179.97 179.97 3i1r h ARG 19 N -0.13 0.15 -0.11 0.04 3.08 -0.73 -1.08 114.38 115.61 3i1r h ARG 19 Ca -0.26 -0.01 0.01 0.00 0.07 0.00 0.00 59.98 59.79 3i1r h ARG 19 Cb 1.90 -0.03 -0.03 0.00 0.08 0.00 0.00 29.97 31.89 3i1r h ARG 19 CO 0.16 0.10 -0.19 -0.07 -1.07 0.00 0.00 179.97 178.90 3i1r h LEU 20 N 0.16 -0.62 -1.45 3.04 3.38 -0.86 -1.13 115.31 117.84 3i1r h LEU 20 Ca 0.39 0.08 0.00 0.00 0.09 0.00 0.00 57.88 58.44 3i1r h LEU 20 Cb 0.67 0.25 0.00 0.00 0.09 0.00 0.00 40.66 41.67 3i1r h LEU 20 CO -0.58 -0.14 0.00 0.03 0.09 0.00 0.00 178.44 177.84 3i1r h ARG 21 N -0.15 0.00 -0.06 1.13 3.08 -0.82 0.37 114.38 117.92 3i1r h ARG 21 Ca 0.02 0.00 -0.03 0.00 0.07 0.00 0.00 59.98 60.04 3i1r h ARG 21 Cb 0.21 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.25 3i1r h ARG 21 CO -0.19 0.00 -0.12 0.00 -1.07 0.00 0.00 179.97 178.59 3i1r h ALA 22 N 2.09 1.70 -0.64 0.04 0.00 0.07 -2.76 119.26 119.76 3i1r h ALA 22 Ca 0.00 -0.14 -0.32 0.00 0.00 0.00 0.00 54.91 54.45 3i1r h ALA 22 Cb 0.28 -0.05 -0.19 0.00 0.00 0.00 0.00 17.79 17.84 3i1r h ALA 22 CO 0.00 0.23 0.24 0.00 0.00 0.00 0.00 179.25 179.72 3i1r n ALA 23 N -2.51 4.84 -1.40 0.00 0.00 0.13 -4.92 120.51 116.65 3i1r n ALA 23 Ca -0.02 -2.99 -0.14 0.00 0.00 0.00 0.00 53.44 50.30 3i1r n ALA 23 Cb 0.22 -1.06 -0.06 0.00 0.00 0.00 0.00 19.45 18.55 3i1r n ALA 23 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 3i1r n ASN 24 N -1.07 -4.92 -4.47 0.00 5.15 -1.04 -4.98 115.26 103.93 3i1r n ASN 24 Ca 0.44 0.34 -0.26 0.00 -0.60 0.00 0.00 54.58 54.50 3i1r n ASN 24 Cb 1.32 -3.63 -0.11 0.00 -0.53 0.00 0.00 39.78 36.83 3i1r n ASN 24 CO 0.00 0.00 0.00 -0.54 1.40 0.00 0.00 177.26 178.12 3i1r s LYS 25 N -3.10 1.67 0.19 1.20 -0.14 -1.09 -1.51 119.74 116.96 3i1r s LYS 25 Ca 0.00 -1.51 0.07 0.00 -1.36 0.00 0.00 55.97 53.17 3i1r s LYS 25 Cb 0.00 -1.91 -0.05 0.00 -1.68 0.00 0.00 37.83 34.20 3i1r s LYS 25 CO 0.00 0.39 -0.14 -0.59 -0.76 0.00 0.00 175.35 174.25 3i1r s PHE 26 N -1.83 1.66 -0.03 3.18 -0.12 -0.60 -1.12 117.98 119.14 3i1r s PHE 26 Ca 0.23 -0.58 -0.08 0.00 -0.05 0.00 0.00 56.93 56.45 3i1r s PHE 26 Cb -0.08 -0.79 -0.05 0.00 -0.63 0.00 0.00 43.02 41.48 3i1r s PHE 26 CO 0.12 0.32 0.26 -1.25 -0.05 0.00 0.00 175.22 174.62 3i1r s PRO 27 N -3.54 3.59 0.09 1.99 0.04 -1.26 -1.09 135.00 134.83 3i1r s PRO 27 Ca 0.21 -0.01 0.02 0.00 0.04 0.00 0.00 61.00 61.25 3i1r s PRO 27 Cb -0.01 -3.13 -0.01 0.00 0.04 0.00 0.00 34.50 31.39 3i1r s PRO 27 CO 0.06 0.69 0.06 0.00 0.04 0.00 0.00 177.00 177.85 3i1r n ALA 28 N 1.45 0.18 -3.53 8.56 0.00 -0.73 -3.70 120.51 122.73 3i1r n ALA 28 Ca -0.14 -0.53 -0.14 0.00 0.00 0.00 0.00 53.44 52.63 3i1r n ALA 28 Cb 0.53 0.40 -0.08 0.00 0.00 0.00 0.00 19.45 20.31 3i1r n ALA 28 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 177.50 176.00 3i1r s ILE 29 N -2.21 0.00 -0.15 0.00 2.07 -0.03 -1.01 121.20 119.87 3i1r s ILE 29 Ca 0.09 -0.02 -0.01 0.00 -1.41 0.00 0.00 60.65 59.29 3i1r s ILE 29 Cb 0.00 -0.90 -0.02 0.00 0.13 0.00 0.00 42.46 41.68 3i1r s ILE 29 CO 0.06 -0.01 -0.10 -0.63 -1.91 0.00 0.00 174.94 172.35 3i1r s ILE 30 N 0.04 3.25 0.30 2.00 1.01 -0.87 0.69 121.20 127.62 3i1r s ILE 30 Ca -0.02 -0.58 -0.03 0.00 0.00 0.00 0.00 60.65 60.01 3i1r s ILE 30 Cb -0.04 -2.39 -0.01 0.00 0.01 0.00 0.00 42.46 40.03 3i1r s ILE 30 CO 0.02 0.51 0.39 -0.72 0.00 0.00 0.00 174.94 175.14 3i1r s TYR 31 N 0.51 1.01 0.00 3.97 -0.85 0.18 -1.31 117.35 120.87 3i1r s TYR 31 Ca -0.07 -1.23 0.00 0.00 -0.52 0.00 0.00 57.07 55.25 3i1r s TYR 31 Cb -0.15 -0.18 0.00 0.00 0.38 0.00 0.00 41.96 42.01 3i1r s TYR 31 CO 0.04 -0.99 0.00 0.41 -1.52 0.00 0.00 175.55 173.49 3i1r n GLY 32 N -0.48 1.57 0.28 5.49 0.00 -1.26 -0.62 105.19 110.17 3i1r n GLY 32 Ca 0.01 -2.01 0.04 0.00 0.00 0.00 0.00 46.02 44.06 3i1r n GLY 32 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i1r n GLY 33 N 1.64 -2.25 0.00 -0.02 0.00 -1.26 -4.28 105.19 99.01 3i1r n GLY 33 Ca 0.00 -1.41 0.10 0.00 0.00 0.00 0.00 46.02 44.71 3i1r n GLY 33 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 3i1r n LYS 34 N -2.75 0.08 -1.36 1.61 2.85 -1.26 -4.81 118.16 112.52 3i1r n LYS 34 Ca -0.01 0.14 -0.30 0.00 -1.05 0.00 0.00 58.31 57.08 3i1r n LYS 34 Cb 0.13 -1.50 0.23 0.00 -0.65 0.00 0.00 35.03 33.24 3i1r n LYS 34 CO 0.00 0.00 0.00 -1.21 -0.05 0.00 0.00 177.40 176.14 3i1r s GLU 35 N -2.88 -0.85 0.75 -1.58 2.02 -1.26 -5.04 118.70 109.87 3i1r s GLU 35 Ca 0.12 -0.28 -0.12 0.00 0.02 0.00 0.00 54.97 54.72 3i1r s GLU 35 Cb 0.13 -1.66 0.04 0.00 0.10 0.00 0.00 34.13 32.75 3i1r s GLU 35 CO 0.35 -3.43 1.11 0.00 0.02 0.00 0.00 175.26 173.31 3i1r s ALA 36 N -3.33 2.60 0.06 5.21 0.00 -1.26 -4.83 121.76 120.22 3i1r s ALA 36 Ca 0.73 -0.32 -0.30 0.00 0.00 0.00 0.00 51.96 52.07 3i1r s ALA 36 Cb -0.06 -3.05 -0.05 0.00 0.00 0.00 0.00 23.12 19.96 3i1r s ALA 36 CO 0.55 -1.44 0.96 -2.14 0.00 0.00 0.00 175.76 173.69 3i1r s PRO 37 N -5.30 4.63 -0.26 0.00 0.02 -1.26 -4.79 135.00 128.04 3i1r s PRO 37 Ca 0.60 1.42 -0.01 0.00 0.02 0.00 0.00 61.00 63.02 3i1r s PRO 37 Cb -0.12 -3.41 0.03 0.00 0.02 0.00 0.00 34.50 31.02 3i1r s PRO 37 CO 0.52 0.10 -0.06 -1.17 -0.33 0.00 0.00 177.00 176.06 3i1r s LEU 38 N 0.44 3.33 -0.29 -5.54 2.96 -0.42 -4.99 118.68 114.16 3i1r s LEU 38 Ca 0.49 -1.01 -0.29 0.00 -0.22 0.00 0.00 54.13 53.09 3i1r s LEU 38 Cb -0.22 -1.65 -0.00 0.00 0.50 0.00 0.00 46.19 44.81 3i1r s LEU 38 CO 0.29 -0.16 1.35 0.00 -1.32 0.00 0.00 176.35 176.50 3i1r s ALA 39 N 1.28 3.34 0.49 5.97 0.00 -1.26 -2.05 121.76 129.53 3i1r s ALA 39 Ca -0.02 0.15 0.06 0.00 0.00 0.00 0.00 51.96 52.14 3i1r s ALA 39 Cb -0.18 -3.79 -0.00 0.00 0.00 0.00 0.00 23.12 19.15 3i1r s ALA 39 CO -0.04 -1.81 0.28 0.42 0.00 0.00 0.00 175.76 174.61 3i1r s ILE 40 N 4.51 1.90 -0.21 0.00 -1.09 -0.18 -1.51 121.20 124.61 3i1r s ILE 40 Ca 0.58 -1.60 -0.12 0.00 -2.23 0.00 0.00 60.65 57.28 3i1r s ILE 40 Cb -0.18 -2.50 0.07 0.00 -1.58 0.00 0.00 42.46 38.27 3i1r s ILE 40 CO 0.24 0.00 0.51 -1.83 -1.23 0.00 0.00 174.94 172.63 3i1r s GLU 41 N -4.10 0.51 0.32 2.79 4.04 -0.57 -1.78 118.70 119.91 3i1r s GLU 41 Ca 0.34 0.94 0.10 0.00 0.04 0.00 0.00 54.97 56.39 3i1r s GLU 41 Cb -0.00 0.05 -0.05 0.00 0.02 0.00 0.00 34.13 34.15 3i1r s GLU 41 CO 0.20 -0.15 -0.07 -0.51 -1.84 0.00 0.00 175.26 172.88 3i1r s LEU 42 N 1.42 2.84 0.13 1.83 1.43 -0.25 -2.70 118.68 123.38 3i1r s LEU 42 Ca -0.09 -1.02 -0.31 0.00 -1.03 0.00 0.00 54.13 51.68 3i1r s LEU 42 Cb -0.07 -1.23 -0.08 0.00 0.03 0.00 0.00 46.19 44.85 3i1r s LEU 42 CO -0.15 -0.13 1.30 -0.62 0.23 0.00 0.00 176.35 176.99 3i1r s ASP 43 N -3.63 6.93 0.00 2.29 -1.08 -1.26 -1.55 116.67 118.37 3i1r s ASP 43 Ca 0.33 2.25 0.00 0.00 -0.52 0.00 0.00 52.55 54.61 3i1r s ASP 43 Cb -0.01 -2.59 0.00 0.00 -1.46 0.00 0.00 42.92 38.86 3i1r s ASP 43 CO 0.17 -0.55 0.66 1.57 0.52 0.00 0.00 175.17 177.55 3i1r n HIS 44 N 3.51 0.00 -0.41 -5.34 -0.00 -0.57 -2.80 115.22 109.61 3i1r n HIS 44 Ca 0.09 0.00 -0.11 0.00 -0.00 0.00 0.00 57.72 57.70 3i1r n HIS 44 Cb 0.44 -0.33 -0.09 0.00 -0.00 0.00 0.00 29.99 30.00 3i1r n HIS 44 CO 0.00 0.00 0.00 -0.44 -0.00 0.00 0.00 176.34 175.90 3i1r h ASP 45 N 0.00 -2.12 -0.15 0.26 3.32 -1.95 0.31 116.42 116.09 3i1r h ASP 45 Ca 0.00 0.33 0.01 0.00 0.02 0.00 0.00 57.03 57.39 3i1r h ASP 45 Cb 0.00 0.94 -0.02 0.00 0.22 0.00 0.00 39.33 40.47 3i1r h ASP 45 CO 0.00 -0.24 -0.09 0.29 -1.72 0.00 0.00 179.24 177.48 3i1r n LYS 46 N -5.27 -0.07 -0.18 3.56 4.01 -1.25 -0.36 118.16 118.60 3i1r n LYS 46 Ca 0.02 0.64 -0.10 0.00 -0.51 0.00 0.00 58.31 58.36 3i1r n LYS 46 Cb 0.27 -0.95 0.01 0.00 -0.51 0.00 0.00 35.03 33.85 3i1r n LYS 46 CO 0.00 0.00 0.00 0.28 -1.11 0.00 0.00 177.40 176.57 3i1r h VAL 47 N 0.00 1.26 -0.99 -0.18 2.07 -1.22 -2.85 116.25 114.34 3i1r h VAL 47 Ca 0.02 -1.06 0.21 0.00 0.82 0.00 0.00 66.70 66.69 3i1r h VAL 47 Cb 0.06 0.94 -0.10 0.00 -1.52 0.00 0.00 31.29 30.67 3i1r h VAL 47 CO -0.14 0.38 0.62 -0.03 0.02 0.00 0.00 177.57 178.41 3i1r h MET 48 N 0.76 0.60 -0.10 1.57 -1.53 0.15 -0.99 114.93 115.39 3i1r h MET 48 Ca 0.15 -0.04 -0.02 0.00 -3.44 0.00 0.00 59.70 56.35 3i1r h MET 48 Cb 0.50 -0.14 -0.00 0.00 -0.55 0.00 0.00 31.60 31.41 3i1r h MET 48 CO 0.02 0.40 -0.03 -0.91 0.14 0.00 0.00 176.91 176.53 3i1r h ASN 49 N 0.62 0.20 0.62 1.39 2.35 -0.46 -3.21 115.58 117.09 3i1r h ASN 49 Ca 0.56 -0.38 -0.03 0.00 -0.55 0.00 0.00 56.30 55.90 3i1r h ASN 49 Cb 1.07 -0.05 0.01 0.00 0.05 0.00 0.00 38.32 39.39 3i1r h ASN 49 CO -0.33 0.53 -0.30 0.24 -1.65 0.00 0.00 177.43 175.93 3i1r h MET 50 N -0.14 -0.81 0.00 0.81 2.86 -1.17 -2.05 114.93 114.43 3i1r h MET 50 Ca 0.02 0.05 0.00 0.00 -2.06 0.00 0.00 59.70 57.72 3i1r h MET 50 Cb 0.45 0.18 0.00 0.00 0.06 0.00 0.00 31.60 32.29 3i1r h MET 50 CO 0.01 -0.52 0.02 0.00 1.06 0.00 0.00 176.91 177.48 3i1r n GLN 51 N -5.43 0.00 0.13 1.72 -0.00 -0.67 0.11 117.38 113.23 3i1r n GLN 51 Ca -0.13 0.17 -0.00 0.00 -0.00 0.00 0.00 57.00 57.04 3i1r n GLN 51 Cb 0.35 -1.52 0.11 0.00 -0.00 0.00 0.00 30.24 29.18 3i1r n GLN 51 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 3i1r h ALA 52 N 1.76 0.77 -2.05 2.61 0.00 -1.36 -3.43 119.26 117.56 3i1r h ALA 52 Ca 0.00 -0.58 -0.58 0.00 0.00 0.00 0.00 54.91 53.75 3i1r h ALA 52 Cb 0.05 -0.10 -0.08 0.00 0.00 0.00 0.00 17.79 17.66 3i1r h ALA 52 CO 0.00 0.79 0.68 0.15 0.00 0.00 0.00 179.25 180.87 3i1r s LYS 53 N -3.27 4.01 0.00 0.00 1.02 0.30 -4.90 119.74 116.90 3i1r s LYS 53 Ca 0.01 0.87 0.01 0.00 0.02 0.00 0.00 55.97 56.88 3i1r s LYS 53 Cb 0.11 -3.74 0.05 0.00 -0.52 0.00 0.00 37.83 33.72 3i1r s LYS 53 CO 0.75 -0.84 0.93 0.00 -0.92 0.00 0.00 175.35 175.28 3i1r n ALA 54 N 6.65 1.15 0.27 5.17 0.00 -1.26 0.30 120.51 132.78 3i1r n ALA 54 Ca 0.09 -0.00 0.16 0.00 0.00 0.00 0.00 53.44 53.69 3i1r n ALA 54 Cb 0.47 -1.02 0.58 0.00 0.00 0.00 0.00 19.45 19.49 3i1r n ALA 54 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 3i1r h GLU 55 N 0.00 0.00 -0.74 0.00 5.08 -1.90 -3.27 114.58 113.75 3i1r h GLU 55 Ca 0.00 0.00 -0.06 0.00 -1.00 0.00 0.00 59.36 58.30 3i1r h GLU 55 Cb 0.01 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.23 3i1r h GLU 55 CO 0.00 0.01 0.22 0.35 -1.00 0.00 0.00 179.01 178.59 3i1r h PHE 56 N 0.00 1.19 -0.00 4.33 3.57 -0.44 -0.10 116.94 125.49 3i1r h PHE 56 Ca -0.00 -0.12 0.00 0.00 3.53 0.00 0.00 57.97 61.38 3i1r h PHE 56 Cb 0.61 -0.34 0.00 0.00 2.79 0.00 0.00 35.95 39.01 3i1r h PHE 56 CO 0.00 0.94 -0.35 0.66 -2.23 0.00 0.00 178.31 177.33 3i1r n TYR 57 N -4.25 0.00 -0.10 0.41 4.02 -1.23 -4.11 117.16 111.90 3i1r n TYR 57 Ca 0.06 0.00 -0.16 0.00 -0.01 0.00 0.00 57.90 57.79 3i1r n TYR 57 Cb 0.23 -0.24 -0.09 0.00 -0.02 0.00 0.00 39.34 39.23 3i1r n TYR 57 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 176.86 174.72 3i1r n SER 58 N -1.23 2.24 -4.92 7.72 3.41 -1.07 -4.73 113.62 115.04 3i1r n SER 58 Ca 0.08 -0.04 -0.26 0.00 -0.26 0.00 0.00 58.87 58.40 3i1r n SER 58 Cb 0.33 -0.38 0.04 0.00 -0.26 0.00 0.00 64.21 63.94 3i1r n SER 58 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 3i1r s GLU 59 N -2.41 2.66 0.18 4.33 2.02 -0.07 -5.04 118.70 120.37 3i1r s GLU 59 Ca -0.28 -0.12 -0.29 0.00 0.02 0.00 0.00 54.97 54.30 3i1r s GLU 59 Cb 0.08 -2.25 -0.08 0.00 0.10 0.00 0.00 34.13 31.99 3i1r s GLU 59 CO 0.45 -0.89 0.90 0.08 0.02 0.00 0.00 175.26 175.82 3i1r s VAL 60 N -3.07 4.28 0.20 2.63 1.01 -1.26 -4.66 120.40 119.53 3i1r s VAL 60 Ca 0.56 1.97 0.10 0.00 0.00 0.00 0.00 61.98 64.61 3i1r s VAL 60 Cb -0.11 -4.27 -0.04 0.00 0.00 0.00 0.00 36.38 31.96 3i1r s VAL 60 CO 0.45 0.46 -0.13 -1.48 0.00 0.00 0.00 175.10 174.40 3i1r s LEU 61 N -0.83 2.84 -0.20 3.92 2.34 -0.54 -4.68 118.68 121.52 3i1r s LEU 61 Ca 0.41 -0.70 -0.03 0.00 0.06 0.00 0.00 54.13 53.88 3i1r s LEU 61 Cb -0.24 -1.50 -0.01 0.00 -0.56 0.00 0.00 46.19 43.88 3i1r s LEU 61 CO 0.30 0.09 -0.07 0.42 -1.06 0.00 0.00 176.35 176.02 3i1r s THR 62 N -1.85 3.18 -0.19 5.48 -4.23 -0.84 -0.13 115.64 117.06 3i1r s THR 62 Ca 0.25 -0.57 -0.06 0.00 -1.18 0.00 0.00 61.69 60.14 3i1r s THR 62 Cb -0.08 -2.42 -0.03 0.00 1.34 0.00 0.00 72.50 71.31 3i1r s THR 62 CO 0.14 0.45 0.02 -0.63 -0.54 0.00 0.00 174.62 174.07 3i1r s ILE 63 N 1.26 4.26 -0.55 2.99 1.01 -1.26 -1.76 121.20 127.15 3i1r s ILE 63 Ca 0.03 -0.22 -0.10 0.00 0.00 0.00 0.00 60.65 60.36 3i1r s ILE 63 Cb -0.14 -2.92 0.14 0.00 0.01 0.00 0.00 42.46 39.55 3i1r s ILE 63 CO -0.03 0.44 0.44 -0.69 0.00 0.00 0.00 174.94 175.11 3i1r s VAL 64 N 0.70 4.53 -0.26 2.92 1.01 -0.15 0.33 120.40 129.47 3i1r s VAL 64 Ca 0.01 -1.96 -0.11 0.00 0.00 0.00 0.00 61.98 59.93 3i1r s VAL 64 Cb -0.14 -3.93 -0.05 0.00 0.00 0.00 0.00 36.38 32.26 3i1r s VAL 64 CO 0.02 -0.84 0.17 0.68 0.00 0.00 0.00 175.10 175.13 3i1r s VAL 65 N 1.09 5.29 -0.70 2.92 -7.23 -1.26 -1.95 120.40 118.56 3i1r s VAL 65 Ca 0.08 0.16 0.00 0.00 -1.81 0.00 0.00 61.98 60.41 3i1r s VAL 65 Cb -0.24 -3.49 0.00 0.00 0.56 0.00 0.00 36.38 33.21 3i1r s VAL 65 CO -0.02 0.30 0.00 -0.90 -0.31 0.00 0.00 175.10 174.17 3i1r n ASP 66 N 4.72 -2.49 -1.23 4.85 5.75 -1.24 -1.60 116.55 125.31 3i1r n ASP 66 Ca -0.15 0.16 0.00 0.00 -0.01 0.00 0.00 54.79 54.80 3i1r n ASP 66 Cb 0.52 -2.25 0.00 0.00 -1.03 0.00 0.00 41.12 38.36 3i1r n ASP 66 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3i1r n GLY 67 N 0.01 0.36 0.54 6.12 0.00 -1.26 -5.05 105.19 105.92 3i1r n GLY 67 Ca -0.07 -0.34 0.00 0.00 0.00 0.00 0.00 46.02 45.62 3i1r n GLY 67 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3i1r n LYS 68 N -1.00 0.00 0.00 1.61 5.02 -0.63 -5.11 118.16 118.05 3i1r n LYS 68 Ca 0.00 -0.98 0.00 0.00 -2.02 0.00 0.00 58.31 55.31 3i1r n LYS 68 Cb 0.41 -0.45 0.00 0.00 -0.02 0.00 0.00 35.03 34.97 3i1r n LYS 68 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 3i1r n GLU 69 N 0.02 0.00 -0.08 1.97 1.02 -1.25 -4.82 120.64 117.51 3i1r n GLU 69 Ca 0.00 0.00 -0.09 0.00 -0.02 0.00 0.00 57.16 57.05 3i1r n GLU 69 Cb 0.71 0.00 -0.04 0.00 -0.02 0.00 0.00 31.44 32.09 3i1r n GLU 69 CO 0.00 0.00 0.00 -0.89 1.18 0.00 0.00 177.13 177.42 3i1r n ILE 70 N 1.01 1.45 -1.19 -3.67 2.08 0.15 -4.87 119.36 114.32 3i1r n ILE 70 Ca 0.00 0.15 0.00 0.00 0.56 0.00 0.00 62.75 63.46 3i1r n ILE 70 Cb 0.00 -2.31 0.00 0.00 -0.75 0.00 0.00 39.64 36.58 3i1r n ILE 70 CO 0.00 0.00 0.00 1.17 0.56 0.00 0.00 176.55 178.28 3i1r n LYS 71 N -4.55 0.00 -4.16 0.38 4.81 -1.25 -4.85 118.16 108.54 3i1r n LYS 71 Ca -0.14 0.42 -0.17 0.00 -0.87 0.00 0.00 58.31 57.55 3i1r n LYS 71 Cb 0.39 -0.77 -0.05 0.00 0.02 0.00 0.00 35.03 34.62 3i1r n LYS 71 CO 0.00 0.00 0.00 0.14 1.17 0.00 0.00 177.40 178.71 3i1r s VAL 72 N 0.00 0.00 -0.04 3.15 -7.23 0.81 -2.76 120.40 114.33 3i1r s VAL 72 Ca 0.00 -1.73 0.05 0.00 -1.81 0.00 0.00 61.98 58.49 3i1r s VAL 72 Cb 0.00 -2.63 -0.01 0.00 0.56 0.00 0.00 36.38 34.31 3i1r s VAL 72 CO 0.00 0.00 -0.18 -0.54 -0.31 0.00 0.00 175.10 174.07 3i1r s LYS 73 N -3.06 1.85 -0.56 4.82 1.02 -0.33 -1.47 119.74 122.00 3i1r s LYS 73 Ca 0.34 -0.65 -0.33 0.00 0.02 0.00 0.00 55.97 55.35 3i1r s LYS 73 Cb 0.00 -1.62 -0.14 0.00 -0.52 0.00 0.00 37.83 35.56 3i1r s LYS 73 CO 0.24 0.28 2.36 0.00 -0.92 0.00 0.00 175.35 177.31 3i1r n ALA 74 N 3.07 0.74 -0.02 5.17 0.00 -1.26 -1.06 120.51 127.14 3i1r n ALA 74 Ca -0.18 -0.27 -0.00 0.00 0.00 0.00 0.00 53.44 52.99 3i1r n ALA 74 Cb 0.53 -2.57 -0.00 0.00 0.00 0.00 0.00 19.45 17.41 3i1r n ALA 74 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 3i1r h GLN 75 N 13.46 0.00 -4.06 0.00 5.75 -0.90 -3.46 115.11 125.90 3i1r h GLN 75 Ca -0.19 0.00 -0.13 0.00 -0.15 0.00 0.00 58.65 58.17 3i1r h GLN 75 Cb 1.32 0.00 -0.12 0.00 1.07 0.00 0.00 27.48 29.74 3i1r h GLN 75 CO 1.15 0.00 -0.38 0.34 -2.65 0.00 0.00 178.83 177.29 3i1r s ASP 76 N -4.16 0.06 -0.05 -0.69 2.15 -0.66 -4.97 116.67 108.36 3i1r s ASP 76 Ca -0.01 -1.05 -0.04 0.00 0.43 0.00 0.00 52.55 51.88 3i1r s ASP 76 Cb 0.00 0.45 0.01 0.00 -0.30 0.00 0.00 42.92 43.08 3i1r s ASP 76 CO 0.01 -0.93 0.12 0.54 -0.17 0.00 0.00 175.17 174.74 3i1r s VAL 77 N -4.04 -0.00 -0.30 1.11 0.11 -1.26 -0.04 120.40 115.98 3i1r s VAL 77 Ca 0.25 0.01 -0.11 0.00 -2.93 0.00 0.00 61.98 59.20 3i1r s VAL 77 Cb 0.04 -0.18 -0.04 0.00 -1.53 0.00 0.00 36.38 34.67 3i1r s VAL 77 CO 0.06 0.00 0.19 -1.10 -3.33 0.00 0.00 175.10 170.92 3i1r s GLN 78 N 0.12 3.76 0.07 1.54 -0.21 -0.39 -5.00 119.66 119.54 3i1r s GLN 78 Ca -0.00 -0.45 0.01 0.00 0.02 0.00 0.00 55.36 54.93 3i1r s GLN 78 Cb -0.01 -3.67 -0.04 0.00 1.00 0.00 0.00 33.01 30.29 3i1r s GLN 78 CO -0.00 -0.27 0.17 1.03 -2.12 0.00 0.00 175.29 174.10 3i1r s ARG 79 N 1.73 3.27 0.55 2.91 0.52 -1.26 -0.82 118.95 125.85 3i1r s ARG 79 Ca 0.07 -0.52 -0.20 0.00 -0.52 0.00 0.00 55.73 54.55 3i1r s ARG 79 Cb -0.16 -2.94 -0.07 0.00 0.52 0.00 0.00 34.95 32.30 3i1r s ARG 79 CO 0.10 0.59 0.95 1.58 0.02 0.00 0.00 175.30 178.54 3i1r n HIS 80 N 0.32 0.83 0.29 -0.53 -0.00 -0.35 -4.79 115.22 110.98 3i1r n HIS 80 Ca -0.06 0.46 0.13 0.00 -0.00 0.00 0.00 57.72 58.26 3i1r n HIS 80 Cb 0.51 -2.15 0.84 0.00 -0.00 0.00 0.00 29.99 29.19 3i1r n HIS 80 CO 0.00 0.00 0.00 -1.35 -0.00 0.00 0.00 176.34 174.99 3i1r h PRO 81 N 0.77 0.00 0.00 1.57 0.11 -1.98 -3.39 132.00 129.08 3i1r h PRO 81 Ca -0.47 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.64 3i1r h PRO 81 Cb 1.36 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.47 3i1r h PRO 81 CO 0.52 0.02 0.00 2.48 -0.21 0.00 0.00 178.00 180.81 3i1r n TYR 82 N -3.95 0.00 -4.15 0.65 0.18 -1.26 -5.12 117.16 103.51 3i1r n TYR 82 Ca -0.03 0.00 -0.28 0.00 1.88 0.00 0.00 57.90 59.47 3i1r n TYR 82 Cb 0.10 0.04 -0.07 0.00 -0.38 0.00 0.00 39.34 39.03 3i1r n TYR 82 CO 0.00 0.00 0.00 0.15 -2.08 0.00 0.00 176.86 174.93 3i1r s LYS 83 N 0.00 2.56 -1.13 -3.48 1.02 -1.26 -5.02 119.74 112.42 3i1r s LYS 83 Ca 0.00 -0.94 -0.20 0.00 0.02 0.00 0.00 55.97 54.85 3i1r s LYS 83 Cb 0.00 -2.50 -0.06 0.00 -0.52 0.00 0.00 37.83 34.76 3i1r s LYS 83 CO 0.00 0.50 1.93 -0.35 -0.92 0.00 0.00 175.35 176.51 3i1r n PRO 84 N 0.17 2.08 -3.56 -1.68 -0.04 -1.26 -4.51 135.00 126.21 3i1r n PRO 84 Ca -0.10 -2.49 -0.17 0.00 -0.04 0.00 0.00 63.50 60.70 3i1r n PRO 84 Cb 0.53 -3.40 -0.06 0.00 -0.04 0.00 0.00 33.50 30.53 3i1r n PRO 84 CO 0.00 0.00 0.00 -1.59 -0.04 0.00 0.00 175.50 173.87 3i1r s LYS 85 N 5.16 1.00 0.33 0.54 -2.85 -1.26 -5.09 119.74 117.57 3i1r s LYS 85 Ca 0.59 0.21 -0.14 0.00 -1.00 0.00 0.00 55.97 55.63 3i1r s LYS 85 Cb 0.06 0.47 -0.09 0.00 -2.06 0.00 0.00 37.83 36.22 3i1r s LYS 85 CO 0.09 -0.30 0.74 -0.51 0.10 0.00 0.00 175.35 175.47 3i1r s LEU 86 N -1.18 4.03 -0.16 2.77 1.43 -1.26 -1.21 118.68 123.10 3i1r s LEU 86 Ca -0.11 1.27 0.05 0.00 -1.03 0.00 0.00 54.13 54.30 3i1r s LEU 86 Cb -0.01 -4.08 -0.13 0.00 0.03 0.00 0.00 46.19 42.00 3i1r s LEU 86 CO 0.09 -0.23 -0.09 0.00 0.23 0.00 0.00 176.35 176.35 3i1r n GLN 87 N -0.48 0.88 -3.63 1.70 1.13 0.00 -4.76 117.38 112.22 3i1r n GLN 87 Ca 0.03 0.06 -0.03 0.00 -1.94 0.00 0.00 57.00 55.12 3i1r n GLN 87 Cb 0.53 -1.35 -0.01 0.00 0.11 0.00 0.00 30.24 29.52 3i1r n GLN 87 CO 0.00 0.00 0.00 -1.58 -1.44 0.00 0.00 177.06 174.04 3i1r s HIS 88 N -2.34 -0.16 -0.10 1.08 5.04 -1.18 -4.24 115.29 113.39 3i1r s HIS 88 Ca -0.18 -0.00 -0.07 0.00 -1.54 0.00 0.00 55.06 53.27 3i1r s HIS 88 Cb 0.05 0.57 0.04 0.00 0.04 0.00 0.00 32.58 33.28 3i1r s HIS 88 CO 0.45 -0.49 0.25 0.42 -2.34 0.00 0.00 174.74 173.03 3i1r s ILE 89 N -2.84 -0.02 -0.24 0.89 1.01 -1.24 -1.27 121.20 117.48 3i1r s ILE 89 Ca 0.10 0.08 -0.15 0.00 0.00 0.00 0.00 60.65 60.69 3i1r s ILE 89 Cb 0.00 -0.37 -0.04 0.00 0.01 0.00 0.00 42.46 42.07 3i1r s ILE 89 CO -0.03 0.03 0.37 -1.81 0.00 0.00 0.00 174.94 173.50 3i1r s ASP 90 N 0.79 6.31 -0.19 3.58 1.11 0.94 -0.85 116.67 128.36 3i1r s ASP 90 Ca -0.05 0.36 -0.03 0.00 0.18 0.00 0.00 52.55 53.01 3i1r s ASP 90 Cb -0.07 -2.21 -0.01 0.00 1.07 0.00 0.00 42.92 41.70 3i1r s ASP 90 CO -0.05 -0.13 -0.07 -0.36 1.18 0.00 0.00 175.17 175.74 3i1r s PHE 91 N 1.73 2.92 -0.37 4.23 2.99 0.22 -0.18 117.98 129.51 3i1r s PHE 91 Ca 0.16 -0.81 -0.17 0.00 0.00 0.00 0.00 56.93 56.11 3i1r s PHE 91 Cb -0.15 -2.01 0.00 0.00 0.00 0.00 0.00 43.02 40.86 3i1r s PHE 91 CO 0.09 -0.40 0.47 0.08 -0.00 0.00 0.00 175.22 175.45 3i1r s VAL 92 N 1.02 5.05 -0.24 -0.44 1.01 -0.22 -0.64 120.40 125.93 3i1r s VAL 92 Ca -0.00 0.10 -0.38 0.00 0.00 0.00 0.00 61.98 61.69 3i1r s VAL 92 Cb -0.15 -3.97 -0.14 0.00 0.00 0.00 0.00 36.38 32.13 3i1r s VAL 92 CO -0.00 -0.26 1.85 -1.14 0.00 0.00 0.00 175.10 175.54 3i1r n ARG 93 N 5.67 1.42 0.00 2.72 0.63 0.21 -1.19 116.66 126.11 3i1r n ARG 93 Ca -0.06 0.51 0.00 0.00 -0.92 0.00 0.00 57.85 57.38 3i1r n ARG 93 Cb 0.49 -2.30 0.00 0.00 0.45 0.00 0.00 32.46 31.10 3i1r n ARG 93 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12