#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1n s PHE 2 N 0.00 1.49 -0.22 3.17 0.08 -1.26 -4.94 117.98 116.30 3i1n s PHE 2 Ca 0.00 1.01 -0.03 0.00 0.12 0.00 0.00 56.93 58.03 3i1n s PHE 2 Cb 0.00 -3.94 -0.01 0.00 -0.57 0.00 0.00 43.02 38.50 3i1n s PHE 2 CO 0.00 -2.39 -0.06 0.95 -0.10 0.00 0.00 175.22 173.62 3i1n s THR 3 N 9.94 3.24 -0.24 0.64 -4.23 -1.26 -0.82 115.64 122.92 3i1n s THR 3 Ca 0.76 -0.54 -0.03 0.00 -1.18 0.00 0.00 61.69 60.70 3i1n s THR 3 Cb -0.14 -2.47 0.01 0.00 1.34 0.00 0.00 72.50 71.23 3i1n s THR 3 CO 0.22 0.43 -0.04 -0.63 -0.54 0.00 0.00 174.62 174.07 3i1n s ILE 4 N 1.46 3.25 0.08 2.99 1.01 0.10 -4.99 121.20 125.11 3i1n s ILE 4 Ca 0.06 -0.71 -0.07 0.00 0.00 0.00 0.00 60.65 59.93 3i1n s ILE 4 Cb -0.14 -2.56 -0.05 0.00 0.01 0.00 0.00 42.46 39.71 3i1n s ILE 4 CO -0.04 0.30 0.35 0.54 0.00 0.00 0.00 174.94 176.09 3i1n s ASN 5 N 1.43 6.53 0.20 3.58 6.03 -1.26 -0.21 114.94 131.24 3i1n s ASN 5 Ca 0.03 0.63 -0.22 0.00 -1.03 0.00 0.00 52.86 52.28 3i1n s ASN 5 Cb -0.15 -2.11 0.05 0.00 -3.03 0.00 0.00 41.25 36.00 3i1n s ASN 5 CO -0.03 0.15 0.64 0.00 -2.03 0.00 0.00 177.10 175.82 3i1n s ALA 6 N -1.48 -1.43 0.36 3.54 0.00 -0.53 -4.68 121.76 117.55 3i1n s ALA 6 Ca 0.35 0.16 0.08 0.00 0.00 0.00 0.00 51.96 52.55 3i1n s ALA 6 Cb -0.13 0.87 -0.05 0.00 0.00 0.00 0.00 23.12 23.81 3i1n s ALA 6 CO 0.20 -0.87 0.11 -1.21 0.00 0.00 0.00 175.76 173.99 3i1n s GLU 7 N -3.82 2.24 0.11 0.00 2.02 -1.12 -3.62 118.70 114.52 3i1n s GLU 7 Ca 0.05 -1.68 -0.24 0.00 0.02 0.00 0.00 54.97 53.12 3i1n s GLU 7 Cb -0.03 -2.05 -0.07 0.00 0.10 0.00 0.00 34.13 32.08 3i1n s GLU 7 CO -0.05 0.07 0.72 0.14 0.02 0.00 0.00 175.26 176.16 3i1n s VAL 8 N -2.49 4.56 0.08 2.63 -7.23 -1.26 -1.35 120.40 115.33 3i1n s VAL 8 Ca 0.37 1.56 -0.31 0.00 -1.81 0.00 0.00 61.98 61.80 3i1n s VAL 8 Cb -0.00 -4.07 -0.07 0.00 0.56 0.00 0.00 36.38 32.80 3i1n s VAL 8 CO 0.22 0.48 1.30 -0.13 -0.31 0.00 0.00 175.10 176.66 3i1n s ARG 9 N -0.81 4.37 0.05 4.82 0.52 -0.14 -4.88 118.95 122.87 3i1n s ARG 9 Ca 0.35 1.92 0.17 0.00 -0.52 0.00 0.00 55.73 57.65 3i1n s ARG 9 Cb -0.21 -3.32 -0.14 0.00 0.52 0.00 0.00 34.95 31.79 3i1n s ARG 9 CO 0.23 -0.37 0.79 0.36 0.02 0.00 0.00 175.30 176.34 3i1n n LYS 10 N 4.07 0.62 -3.93 3.54 -0.00 -1.26 -4.93 118.16 116.28 3i1n n LYS 10 Ca 0.10 0.21 -0.24 0.00 -0.00 0.00 0.00 58.31 58.39 3i1n n LYS 10 Cb 0.44 -1.79 -0.05 0.00 -0.00 0.00 0.00 35.03 33.63 3i1n n LYS 10 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.40 176.19 3i1n s GLU 11 N -2.92 2.33 -0.14 -1.58 2.02 -1.26 -5.16 118.70 111.99 3i1n s GLU 11 Ca -0.03 -1.76 -0.22 0.00 0.02 0.00 0.00 54.97 52.98 3i1n s GLU 11 Cb 0.09 -2.12 0.05 0.00 0.10 0.00 0.00 34.13 32.25 3i1n s GLU 11 CO 0.81 -0.19 0.56 1.14 0.02 0.00 0.00 175.26 177.60 3i1n s GLN 12 N -4.01 0.77 0.00 1.61 1.03 -1.26 -4.98 119.66 112.82 3i1n s GLN 12 Ca 0.42 0.49 0.00 0.00 0.04 0.00 0.00 55.36 56.32 3i1n s GLN 12 Cb 0.01 0.37 0.00 0.00 0.03 0.00 0.00 33.01 33.42 3i1n s GLN 12 CO 0.24 -0.16 0.00 0.41 -2.54 0.00 0.00 175.29 173.24 3i1n n GLY 13 N 2.04 3.52 0.34 2.60 0.00 -1.26 -4.67 105.19 107.76 3i1n n GLY 13 Ca -0.16 -1.80 0.17 0.00 0.00 0.00 0.00 46.02 44.22 3i1n n GLY 13 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 3i1n h LYS 14 N 0.00 0.00 0.57 1.61 2.10 -2.02 0.56 116.57 119.38 3i1n h LYS 14 Ca 0.00 0.00 -0.03 0.00 -2.00 0.00 0.00 60.65 58.62 3i1n h LYS 14 Cb 0.00 0.00 0.01 0.00 -0.90 0.00 0.00 32.23 31.34 3i1n h LYS 14 CO 0.00 0.00 -0.27 0.78 -2.00 0.00 0.00 179.45 177.96 3i1n h GLY 15 N 0.00 -0.79 0.92 0.07 0.00 -2.00 -2.10 103.07 99.16 3i1n h GLY 15 Ca 0.11 0.29 -0.00 0.00 0.00 0.00 0.00 47.33 47.74 3i1n h GLY 15 CO -0.00 -0.29 0.05 0.00 0.00 0.00 0.00 176.54 176.30 3i1n h ALA 16 N -1.48 0.12 -0.76 3.60 0.00 -1.68 -2.69 119.26 116.37 3i1n h ALA 16 Ca -0.08 -0.06 0.13 0.00 0.00 0.00 0.00 54.91 54.91 3i1n h ALA 16 Cb 0.58 -0.04 -0.14 0.00 0.00 0.00 0.00 17.79 18.20 3i1n h ALA 16 CO 0.13 -0.33 -0.32 0.77 0.00 0.00 0.00 179.25 179.49 3i1n h SER 17 N 0.05 -1.16 0.56 0.00 0.02 0.04 0.10 113.55 113.17 3i1n h SER 17 Ca 0.03 0.26 -0.03 0.00 -0.84 0.00 0.00 61.79 61.21 3i1n h SER 17 Cb 0.09 0.61 0.01 0.00 0.14 0.00 0.00 62.40 63.25 3i1n h SER 17 CO -0.00 -0.29 -0.27 0.03 -1.14 0.00 0.00 176.83 175.15 3i1n h ARG 18 N -0.08 -0.72 -1.14 3.45 3.08 -1.31 -2.28 114.38 115.38 3i1n h ARG 18 Ca 0.30 0.05 0.39 0.00 0.07 0.00 0.00 59.98 60.79 3i1n h ARG 18 Cb 0.57 0.16 -0.15 0.00 0.08 0.00 0.00 29.97 30.64 3i1n h ARG 18 CO -0.80 -0.46 0.69 0.00 -1.07 0.00 0.00 179.97 178.32 3i1n h ARG 19 N -0.81 0.14 0.49 0.04 3.08 -0.84 0.65 114.38 117.14 3i1n h ARG 19 Ca -0.08 -0.01 -0.02 0.00 0.07 0.00 0.00 59.98 59.95 3i1n h ARG 19 Cb 0.60 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.60 3i1n h ARG 19 CO 0.13 0.10 -0.41 -0.07 -1.07 0.00 0.00 179.97 178.64 3i1n h LEU 20 N 0.15 -1.10 -1.12 3.04 3.38 -0.26 -2.41 115.31 117.00 3i1n h LEU 20 Ca 0.79 0.08 -0.07 0.00 0.09 0.00 0.00 57.88 58.78 3i1n h LEU 20 Cb 2.19 0.35 -0.02 0.00 0.09 0.00 0.00 40.66 43.27 3i1n h LEU 20 CO -0.55 -0.57 -0.10 0.03 0.09 0.00 0.00 178.44 177.34 3i1n h ARG 21 N -0.88 0.50 -1.24 1.13 3.08 0.28 0.60 114.38 117.86 3i1n h ARG 21 Ca -0.06 -0.14 0.36 0.00 0.07 0.00 0.00 59.98 60.21 3i1n h ARG 21 Cb 0.74 -0.06 -0.07 0.00 0.08 0.00 0.00 29.97 30.66 3i1n h ARG 21 CO -0.01 0.61 0.86 0.00 -1.07 0.00 0.00 179.97 180.36 3i1n h ALA 22 N 1.43 2.92 -0.88 0.04 0.00 -0.99 0.16 119.26 121.93 3i1n h ALA 22 Ca 0.09 0.00 -0.41 0.00 0.00 0.00 0.00 54.91 54.60 3i1n h ALA 22 Cb 0.46 0.09 -0.24 0.00 0.00 0.00 0.00 17.79 18.10 3i1n h ALA 22 CO 0.03 -1.33 0.50 0.00 0.00 0.00 0.00 179.25 178.44 3i1n n ALA 23 N -2.68 5.21 -1.26 0.00 0.00 0.21 -4.91 120.51 117.08 3i1n n ALA 23 Ca 0.29 -2.75 -0.11 0.00 0.00 0.00 0.00 53.44 50.87 3i1n n ALA 23 Cb 1.25 -1.34 -0.05 0.00 0.00 0.00 0.00 19.45 19.31 3i1n n ALA 23 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 3i1n n ASN 24 N -0.84 -4.94 -4.67 0.00 5.15 0.56 -4.97 115.26 105.55 3i1n n ASN 24 Ca 0.53 0.27 -0.26 0.00 -0.60 0.00 0.00 54.58 54.51 3i1n n ASN 24 Cb 1.55 -3.80 -0.08 0.00 -0.53 0.00 0.00 39.78 36.93 3i1n n ASN 24 CO 0.00 0.00 0.00 -0.54 1.40 0.00 0.00 177.26 178.12 3i1n s LYS 25 N -2.80 2.42 0.11 1.20 -0.14 -1.05 -1.39 119.74 118.10 3i1n s LYS 25 Ca 0.00 -1.12 0.04 0.00 -1.36 0.00 0.00 55.97 53.54 3i1n s LYS 25 Cb 0.00 -2.36 -0.04 0.00 -1.68 0.00 0.00 37.83 33.75 3i1n s LYS 25 CO 0.00 0.45 -0.11 -0.59 -0.76 0.00 0.00 175.35 174.34 3i1n s PHE 26 N -1.77 1.16 0.37 3.18 -0.12 -0.22 -1.41 117.98 119.18 3i1n s PHE 26 Ca 0.28 -0.66 -0.10 0.00 -0.05 0.00 0.00 56.93 56.39 3i1n s PHE 26 Cb -0.09 -0.62 -0.07 0.00 -0.63 0.00 0.00 43.02 41.61 3i1n s PHE 26 CO 0.19 0.04 0.73 -1.25 -0.05 0.00 0.00 175.22 174.88 3i1n s PRO 27 N -2.98 3.79 0.22 1.99 0.04 -1.26 -0.49 135.00 136.31 3i1n s PRO 27 Ca 0.08 0.43 0.01 0.00 0.04 0.00 0.00 61.00 61.56 3i1n s PRO 27 Cb -0.02 -2.44 -0.00 0.00 0.04 0.00 0.00 34.50 32.08 3i1n s PRO 27 CO 0.01 0.03 0.28 0.00 0.04 0.00 0.00 177.00 177.35 3i1n n ALA 28 N -1.10 -0.03 -3.22 8.56 0.00 -0.63 -3.73 120.51 120.36 3i1n n ALA 28 Ca 0.02 -1.10 -0.13 0.00 0.00 0.00 0.00 53.44 52.23 3i1n n ALA 28 Cb 0.54 0.89 -0.09 0.00 0.00 0.00 0.00 19.45 20.78 3i1n n ALA 28 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 177.50 176.00 3i1n s ILE 29 N -2.73 0.04 -0.11 0.00 2.07 -0.04 -1.27 121.20 119.15 3i1n s ILE 29 Ca 0.21 -0.31 0.01 0.00 -1.41 0.00 0.00 60.65 59.15 3i1n s ILE 29 Cb -0.00 -0.55 -0.01 0.00 0.13 0.00 0.00 42.46 42.03 3i1n s ILE 29 CO 0.15 -0.17 -0.15 -0.63 -1.91 0.00 0.00 174.94 172.23 3i1n s ILE 30 N -0.77 2.88 0.37 2.00 1.01 -0.44 0.32 121.20 126.57 3i1n s ILE 30 Ca -0.09 -0.74 -0.05 0.00 0.00 0.00 0.00 60.65 59.78 3i1n s ILE 30 Cb -0.04 -2.18 0.02 0.00 0.01 0.00 0.00 42.46 40.27 3i1n s ILE 30 CO 0.03 0.54 0.56 -0.72 0.00 0.00 0.00 174.94 175.35 3i1n s TYR 31 N 0.12 0.91 0.00 3.97 -0.85 -0.52 0.87 117.35 121.85 3i1n s TYR 31 Ca -0.07 -1.24 0.00 0.00 -0.52 0.00 0.00 57.07 55.24 3i1n s TYR 31 Cb -0.15 0.13 0.00 0.00 0.38 0.00 0.00 41.96 42.32 3i1n s TYR 31 CO 0.05 -1.28 0.00 0.41 -1.52 0.00 0.00 175.55 173.21 3i1n n GLY 32 N -0.59 0.90 0.00 5.49 0.00 -1.26 -0.65 105.19 109.08 3i1n n GLY 32 Ca -0.01 -1.73 0.00 0.00 0.00 0.00 0.00 46.02 44.28 3i1n n GLY 32 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i1n n GLY 33 N 0.95 -0.83 0.11 -0.02 0.00 -1.26 -4.54 105.19 99.60 3i1n n GLY 33 Ca 0.00 -1.69 0.12 0.00 0.00 0.00 0.00 46.02 44.45 3i1n n GLY 33 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 3i1n h LYS 34 N 0.00 0.00 0.00 1.61 2.10 -2.00 -3.46 116.57 114.82 3i1n h LYS 34 Ca 0.00 0.00 -0.20 0.00 -2.00 0.00 0.00 60.65 58.45 3i1n h LYS 34 Cb 0.00 0.00 0.10 0.00 -0.90 0.00 0.00 32.23 31.43 3i1n h LYS 34 CO 0.00 0.00 0.01 0.39 -2.00 0.00 0.00 179.45 177.85 3i1n n GLU 35 N -2.40 -2.56 -2.06 0.07 1.02 -1.26 -5.02 120.64 108.44 3i1n n GLU 35 Ca 0.03 -0.86 -0.30 0.00 -0.02 0.00 0.00 57.16 56.02 3i1n n GLU 35 Cb 0.47 -0.89 0.01 0.00 -0.02 0.00 0.00 31.44 31.01 3i1n n GLU 35 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3i1n s ALA 36 N -2.71 3.17 0.33 0.62 0.00 -1.26 -4.87 121.76 117.05 3i1n s ALA 36 Ca 0.36 -0.20 -0.26 0.00 0.00 0.00 0.00 51.96 51.87 3i1n s ALA 36 Cb -0.04 -2.96 -0.10 0.00 0.00 0.00 0.00 23.12 20.02 3i1n s ALA 36 CO 0.28 -0.62 0.96 -2.14 0.00 0.00 0.00 175.76 174.24 3i1n s PRO 37 N -5.08 4.54 -0.16 0.00 0.02 -1.26 -4.77 135.00 128.28 3i1n s PRO 37 Ca 0.53 1.35 0.01 0.00 0.02 0.00 0.00 61.00 62.91 3i1n s PRO 37 Cb -0.11 -2.76 0.02 0.00 0.02 0.00 0.00 34.50 31.67 3i1n s PRO 37 CO 0.52 0.23 -0.17 -1.17 -0.33 0.00 0.00 177.00 176.07 3i1n s LEU 38 N -2.13 1.91 -0.34 -5.54 2.96 0.25 -4.97 118.68 110.82 3i1n s LEU 38 Ca 0.51 -0.57 -0.28 0.00 -0.22 0.00 0.00 54.13 53.57 3i1n s LEU 38 Cb -0.19 -1.33 0.02 0.00 0.50 0.00 0.00 46.19 45.19 3i1n s LEU 38 CO 0.24 -0.02 1.05 0.00 -1.32 0.00 0.00 176.35 176.30 3i1n s ALA 39 N 1.36 3.45 0.41 5.97 0.00 -1.26 -1.32 121.76 130.36 3i1n s ALA 39 Ca 0.04 -0.15 0.07 0.00 0.00 0.00 0.00 51.96 51.92 3i1n s ALA 39 Cb -0.13 -3.67 -0.05 0.00 0.00 0.00 0.00 23.12 19.27 3i1n s ALA 39 CO -0.11 -1.57 0.19 0.42 0.00 0.00 0.00 175.76 174.69 3i1n s ILE 40 N 3.69 2.38 -0.16 0.00 -1.09 -0.40 -0.97 121.20 124.66 3i1n s ILE 40 Ca 0.44 -1.67 -0.11 0.00 -2.23 0.00 0.00 60.65 57.08 3i1n s ILE 40 Cb -0.12 -2.99 0.05 0.00 -1.58 0.00 0.00 42.46 37.82 3i1n s ILE 40 CO 0.17 -0.01 0.40 -1.83 -1.23 0.00 0.00 174.94 172.43 3i1n s GLU 41 N -3.92 0.42 0.26 2.79 4.04 -0.46 -1.60 118.70 120.23 3i1n s GLU 41 Ca 0.41 0.66 0.12 0.00 0.04 0.00 0.00 54.97 56.20 3i1n s GLU 41 Cb 0.03 0.09 -0.05 0.00 0.02 0.00 0.00 34.13 34.22 3i1n s GLU 41 CO 0.23 -0.11 -0.21 -0.51 -1.84 0.00 0.00 175.26 172.82 3i1n s LEU 42 N 0.82 2.55 0.10 1.83 1.43 0.36 -2.80 118.68 122.97 3i1n s LEU 42 Ca -0.05 -0.99 -0.31 0.00 -1.03 0.00 0.00 54.13 51.75 3i1n s LEU 42 Cb -0.06 -1.09 -0.07 0.00 0.03 0.00 0.00 46.19 45.00 3i1n s LEU 42 CO -0.06 0.05 1.33 -0.62 0.23 0.00 0.00 176.35 177.28 3i1n s ASP 43 N -3.30 6.90 0.00 2.29 -1.08 -1.26 -1.05 116.67 119.16 3i1n s ASP 43 Ca 0.27 2.24 0.00 0.00 -0.52 0.00 0.00 52.55 54.54 3i1n s ASP 43 Cb -0.06 -2.58 0.00 0.00 -1.46 0.00 0.00 42.92 38.82 3i1n s ASP 43 CO 0.13 -0.60 0.75 1.57 0.52 0.00 0.00 175.17 177.54 3i1n n HIS 44 N 3.91 0.00 -0.36 -5.34 -0.00 -0.48 -2.71 115.22 110.23 3i1n n HIS 44 Ca 0.11 0.00 -0.08 0.00 -0.00 0.00 0.00 57.72 57.75 3i1n n HIS 44 Cb 0.43 -0.25 -0.06 0.00 -0.00 0.00 0.00 29.99 30.12 3i1n n HIS 44 CO 0.00 0.00 0.00 -0.25 -0.00 0.00 0.00 176.34 176.09 3i1n n ASP 45 N -1.26 -0.85 -0.30 0.26 8.00 -1.26 0.31 116.55 121.44 3i1n n ASP 45 Ca 0.00 1.55 -0.08 0.00 0.71 0.00 0.00 54.79 56.97 3i1n n ASP 45 Cb 0.00 -0.23 -0.07 0.00 -0.02 0.00 0.00 41.12 40.80 3i1n n ASP 45 CO 0.00 0.00 0.00 0.29 -0.39 0.00 0.00 177.20 177.10 3i1n n LYS 46 N -5.13 -0.31 -0.07 -1.24 4.01 -1.24 -0.59 118.16 113.58 3i1n n LYS 46 Ca 0.03 1.32 -0.13 0.00 -0.51 0.00 0.00 58.31 59.02 3i1n n LYS 46 Cb 0.25 -1.94 -0.06 0.00 -0.51 0.00 0.00 35.03 32.77 3i1n n LYS 46 CO 0.00 0.00 0.00 0.28 -1.11 0.00 0.00 177.40 176.57 3i1n h VAL 47 N 0.00 1.32 -1.13 -0.18 2.07 -0.92 -3.06 116.25 114.35 3i1n h VAL 47 Ca 0.11 -1.27 0.32 0.00 0.82 0.00 0.00 66.70 66.69 3i1n h VAL 47 Cb 0.29 1.71 -0.10 0.00 -1.52 0.00 0.00 31.29 31.67 3i1n h VAL 47 CO -0.67 0.38 0.73 -0.03 0.02 0.00 0.00 177.57 178.00 3i1n h MET 48 N 0.14 0.27 0.10 1.57 -1.53 0.60 0.29 114.93 116.36 3i1n h MET 48 Ca 0.04 -0.02 -0.00 0.00 -3.44 0.00 0.00 59.70 56.28 3i1n h MET 48 Cb 0.67 -0.06 0.00 0.00 -0.55 0.00 0.00 31.60 31.66 3i1n h MET 48 CO 0.04 0.18 -0.05 -0.91 0.14 0.00 0.00 176.91 176.31 3i1n h ASN 49 N 0.28 -0.11 -0.02 1.39 2.35 -0.75 -3.31 115.58 115.41 3i1n h ASN 49 Ca 0.67 -0.39 0.02 0.00 -0.55 0.00 0.00 56.30 56.05 3i1n h ASN 49 Cb 1.87 0.03 -0.03 0.00 0.05 0.00 0.00 38.32 40.24 3i1n h ASN 49 CO -0.33 0.36 -0.12 0.24 -1.65 0.00 0.00 177.43 175.93 3i1n h MET 50 N -0.62 -0.19 0.00 0.81 2.86 -0.92 -1.02 114.93 115.86 3i1n h MET 50 Ca -0.01 0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 3i1n h MET 50 Cb 0.50 0.04 0.00 0.00 0.06 0.00 0.00 31.60 32.20 3i1n h MET 50 CO 0.02 -0.12 0.00 0.00 1.06 0.00 0.00 176.91 177.87 3i1n n GLN 51 N -5.25 0.09 0.20 1.72 -0.00 -0.67 0.42 117.38 113.89 3i1n n GLN 51 Ca -0.05 0.14 0.08 0.00 -0.00 0.00 0.00 57.00 57.17 3i1n n GLN 51 Cb 0.17 -1.50 0.27 0.00 -0.00 0.00 0.00 30.24 29.19 3i1n n GLN 51 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 3i1n h ALA 52 N 2.23 0.90 -2.73 2.61 0.00 -1.27 -3.43 119.26 117.58 3i1n h ALA 52 Ca 0.00 -0.25 -0.57 0.00 0.00 0.00 0.00 54.91 54.10 3i1n h ALA 52 Cb 0.02 -0.04 -0.06 0.00 0.00 0.00 0.00 17.79 17.71 3i1n h ALA 52 CO 0.00 0.34 0.05 0.15 0.00 0.00 0.00 179.25 179.78 3i1n s LYS 53 N -3.34 4.40 0.00 0.00 1.02 0.17 -4.95 119.74 117.03 3i1n s LYS 53 Ca 0.03 0.77 0.12 0.00 0.02 0.00 0.00 55.97 56.91 3i1n s LYS 53 Cb 0.08 -3.46 0.73 0.00 -0.52 0.00 0.00 37.83 34.67 3i1n s LYS 53 CO 0.67 0.05 1.36 0.00 -0.92 0.00 0.00 175.35 176.52 3i1n n ALA 54 N 3.89 2.43 0.87 5.17 0.00 -1.26 -1.40 120.51 130.20 3i1n n ALA 54 Ca -0.02 -0.08 0.13 0.00 0.00 0.00 0.00 53.44 53.47 3i1n n ALA 54 Cb 0.51 -1.20 0.37 0.00 0.00 0.00 0.00 19.45 19.14 3i1n n ALA 54 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3i1n n GLU 55 N -0.72 0.09 0.06 0.00 1.02 -1.26 -3.98 120.64 115.84 3i1n n GLU 55 Ca 0.09 0.04 -0.13 0.00 -0.02 0.00 0.00 57.16 57.15 3i1n n GLU 55 Cb 0.04 -1.57 -0.08 0.00 -0.02 0.00 0.00 31.44 29.80 3i1n n GLU 55 CO 0.00 0.00 0.00 0.35 1.18 0.00 0.00 177.13 178.66 3i1n h PHE 56 N 0.00 -0.11 0.00 -0.32 3.57 -1.52 -1.76 116.94 116.80 3i1n h PHE 56 Ca 0.00 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.50 3i1n h PHE 56 Cb 0.58 0.04 0.00 0.00 2.79 0.00 0.00 35.95 39.35 3i1n h PHE 56 CO 0.00 0.17 0.00 1.88 -2.23 0.00 0.00 178.31 178.13 3i1n h TYR 57 N -0.39 0.00 0.01 0.41 0.99 -1.76 -3.26 116.97 112.97 3i1n h TYR 57 Ca -0.01 0.00 -0.38 0.00 2.00 0.00 0.00 58.73 60.34 3i1n h TYR 57 Cb 0.33 0.00 -0.06 0.00 1.00 0.00 0.00 36.73 37.99 3i1n h TYR 57 CO 0.01 0.00 -2.39 -1.13 -0.00 0.00 0.00 178.16 174.65 3i1n n SER 58 N -2.35 1.67 -4.90 3.88 3.41 -1.23 -4.71 113.62 109.38 3i1n n SER 58 Ca 0.04 -0.06 -0.28 0.00 -0.26 0.00 0.00 58.87 58.31 3i1n n SER 58 Cb 0.39 -0.24 0.07 0.00 -0.26 0.00 0.00 64.21 64.17 3i1n n SER 58 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 3i1n s GLU 59 N -2.52 2.38 0.27 4.33 2.02 -0.66 -5.03 118.70 119.48 3i1n s GLU 59 Ca -0.29 0.10 -0.26 0.00 0.02 0.00 0.00 54.97 54.55 3i1n s GLU 59 Cb 0.08 -2.06 -0.09 0.00 0.10 0.00 0.00 34.13 32.16 3i1n s GLU 59 CO 0.66 -1.25 0.88 0.08 0.02 0.00 0.00 175.26 175.65 3i1n s VAL 60 N -3.37 4.26 0.32 2.63 1.01 -1.26 -4.58 120.40 119.41 3i1n s VAL 60 Ca 0.59 1.77 0.08 0.00 0.00 0.00 0.00 61.98 64.43 3i1n s VAL 60 Cb -0.11 -4.07 -0.06 0.00 0.00 0.00 0.00 36.38 32.14 3i1n s VAL 60 CO 0.48 0.28 -0.07 -1.48 0.00 0.00 0.00 175.10 174.31 3i1n s LEU 61 N -1.74 2.61 -0.11 3.92 2.34 -0.45 -4.71 118.68 120.54 3i1n s LEU 61 Ca 0.45 -1.21 0.03 0.00 0.06 0.00 0.00 54.13 53.46 3i1n s LEU 61 Cb -0.20 -0.81 -0.00 0.00 -0.56 0.00 0.00 46.19 44.61 3i1n s LEU 61 CO 0.25 -0.29 -0.21 0.42 -1.06 0.00 0.00 176.35 175.46 3i1n s THR 62 N -2.82 2.33 -0.29 5.48 -4.23 -0.00 -1.23 115.64 114.89 3i1n s THR 62 Ca 0.31 -0.92 -0.03 0.00 -1.18 0.00 0.00 61.69 59.87 3i1n s THR 62 Cb 0.04 -1.92 0.04 0.00 1.34 0.00 0.00 72.50 72.00 3i1n s THR 62 CO 0.14 0.55 -0.00 -0.63 -0.54 0.00 0.00 174.62 174.14 3i1n s ILE 63 N 0.34 3.13 -0.57 2.99 1.01 -1.26 -0.72 121.20 126.13 3i1n s ILE 63 Ca -0.17 -1.17 -0.20 0.00 0.00 0.00 0.00 60.65 59.11 3i1n s ILE 63 Cb -0.17 -2.71 0.07 0.00 0.01 0.00 0.00 42.46 39.66 3i1n s ILE 63 CO 0.08 0.01 0.75 -0.69 0.00 0.00 0.00 174.94 175.09 3i1n s VAL 64 N 1.32 4.69 -0.38 2.92 1.01 0.71 -1.06 120.40 129.60 3i1n s VAL 64 Ca -0.02 -0.51 -0.11 0.00 0.00 0.00 0.00 61.98 61.33 3i1n s VAL 64 Cb -0.18 -4.46 0.03 0.00 0.00 0.00 0.00 36.38 31.77 3i1n s VAL 64 CO -0.01 -1.06 0.22 0.68 0.00 0.00 0.00 175.10 174.92 3i1n s VAL 65 N 3.09 4.59 -1.20 2.92 -7.23 -1.26 -1.45 120.40 119.86 3i1n s VAL 65 Ca 0.17 -0.92 0.00 0.00 -1.81 0.00 0.00 61.98 59.42 3i1n s VAL 65 Cb -0.19 -3.60 0.00 0.00 0.56 0.00 0.00 36.38 33.15 3i1n s VAL 65 CO 0.11 -0.28 0.00 -0.90 -0.31 0.00 0.00 175.10 173.72 3i1n n ASP 66 N 5.00 -4.70 -0.96 4.85 5.75 -1.24 -3.08 116.55 122.17 3i1n n ASP 66 Ca -0.12 0.28 0.00 0.00 -0.01 0.00 0.00 54.79 54.94 3i1n n ASP 66 Cb 0.46 -3.72 0.00 0.00 -1.03 0.00 0.00 41.12 36.83 3i1n n ASP 66 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3i1n n GLY 67 N 0.08 0.84 0.00 6.12 0.00 -1.26 -5.04 105.19 105.93 3i1n n GLY 67 Ca -0.11 -0.47 0.00 0.00 0.00 0.00 0.00 46.02 45.44 3i1n n GLY 67 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3i1n n LYS 68 N -0.93 0.00 -2.22 1.61 5.02 -1.18 -5.12 118.16 115.34 3i1n n LYS 68 Ca 0.00 -0.36 0.00 0.00 -2.02 0.00 0.00 58.31 55.93 3i1n n LYS 68 Cb 0.32 -0.45 0.00 0.00 -0.02 0.00 0.00 35.03 34.88 3i1n n LYS 68 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 3i1n n GLU 69 N 0.00 -0.83 -0.08 1.97 1.02 -1.25 -4.85 120.64 116.62 3i1n n GLU 69 Ca 0.00 0.79 -0.07 0.00 -0.02 0.00 0.00 57.16 57.86 3i1n n GLU 69 Cb 0.45 -0.59 -0.03 0.00 -0.02 0.00 0.00 31.44 31.26 3i1n n GLU 69 CO 0.00 0.00 0.00 -0.89 1.18 0.00 0.00 177.13 177.42 3i1n n ILE 70 N 2.13 1.46 -1.23 -3.67 2.08 -0.22 -4.88 119.36 115.03 3i1n n ILE 70 Ca 0.00 0.17 0.00 0.00 0.56 0.00 0.00 62.75 63.48 3i1n n ILE 70 Cb 0.00 -2.36 0.00 0.00 -0.75 0.00 0.00 39.64 36.53 3i1n n ILE 70 CO 0.00 0.00 0.00 1.17 0.56 0.00 0.00 176.55 178.28 3i1n n LYS 71 N -4.54 0.00 -2.44 0.38 4.81 -1.25 -4.84 118.16 110.28 3i1n n LYS 71 Ca -0.11 0.41 -0.04 0.00 -0.87 0.00 0.00 58.31 57.69 3i1n n LYS 71 Cb 0.39 -0.82 -0.02 0.00 0.02 0.00 0.00 35.03 34.61 3i1n n LYS 71 CO 0.00 0.00 0.00 1.33 1.17 0.00 0.00 177.40 179.90 3i1n n VAL 72 N 0.16 0.00 -4.38 3.15 0.24 -0.36 -3.24 118.33 113.89 3i1n n VAL 72 Ca 0.00 -0.49 -0.20 0.00 -2.04 0.00 0.00 64.34 61.61 3i1n n VAL 72 Cb 0.00 0.25 -0.14 0.00 -1.47 0.00 0.00 33.84 32.48 3i1n n VAL 72 CO 0.00 0.00 0.00 -0.54 -2.14 0.00 0.00 176.83 174.15 3i1n s LYS 73 N -2.27 0.93 -0.36 7.34 1.02 -0.37 -1.34 119.74 124.69 3i1n s LYS 73 Ca 0.08 -0.69 -0.27 0.00 0.02 0.00 0.00 55.97 55.11 3i1n s LYS 73 Cb 0.00 -0.92 -0.06 0.00 -0.52 0.00 0.00 37.83 36.33 3i1n s LYS 73 CO 0.06 0.23 2.32 0.00 -0.92 0.00 0.00 175.35 177.04 3i1n n ALA 74 N 2.08 1.29 -0.01 5.17 0.00 -1.26 -1.43 120.51 126.34 3i1n n ALA 74 Ca -0.17 -0.60 -0.18 0.00 0.00 0.00 0.00 53.44 52.49 3i1n n ALA 74 Cb 0.55 -3.07 -0.14 0.00 0.00 0.00 0.00 19.45 16.80 3i1n n ALA 74 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 3i1n h GLN 75 N 17.35 0.16 -2.56 0.00 5.75 -0.87 -3.47 115.11 131.47 3i1n h GLN 75 Ca -0.32 -0.27 0.04 0.00 -0.15 0.00 0.00 58.65 57.94 3i1n h GLN 75 Cb 1.26 0.10 -0.14 0.00 1.07 0.00 0.00 27.48 29.76 3i1n h GLN 75 CO 1.06 1.13 0.35 0.34 -2.65 0.00 0.00 178.83 179.06 3i1n s ASP 76 N -6.69 -0.47 0.00 -0.69 2.15 -0.76 -4.96 116.67 105.25 3i1n s ASP 76 Ca -0.17 0.05 0.01 0.00 0.43 0.00 0.00 52.55 52.87 3i1n s ASP 76 Cb 0.00 0.49 -0.01 0.00 -0.30 0.00 0.00 42.92 43.10 3i1n s ASP 76 CO 0.75 -0.76 -0.02 0.54 -0.17 0.00 0.00 175.17 175.51 3i1n s VAL 77 N -3.22 0.15 -0.31 1.11 0.11 -1.26 0.13 120.40 117.11 3i1n s VAL 77 Ca 0.02 -0.24 -0.06 0.00 -2.93 0.00 0.00 61.98 58.77 3i1n s VAL 77 Cb -0.01 -0.16 0.03 0.00 -1.53 0.00 0.00 36.38 34.70 3i1n s VAL 77 CO -0.09 -0.06 0.08 -1.10 -3.33 0.00 0.00 175.10 170.60 3i1n s GLN 78 N -0.32 2.82 0.20 1.54 -0.21 -0.15 -5.00 119.66 118.55 3i1n s GLN 78 Ca -0.02 -1.04 -0.04 0.00 0.02 0.00 0.00 55.36 54.28 3i1n s GLN 78 Cb -0.02 -3.39 -0.05 0.00 1.00 0.00 0.00 33.01 30.55 3i1n s GLN 78 CO -0.00 -0.56 0.44 1.03 -2.12 0.00 0.00 175.29 174.09 3i1n s ARG 79 N 1.43 3.62 0.64 2.91 0.52 -1.26 0.88 118.95 127.69 3i1n s ARG 79 Ca 0.00 -0.09 -0.18 0.00 -0.52 0.00 0.00 55.73 54.94 3i1n s ARG 79 Cb -0.18 -2.77 -0.02 0.00 0.52 0.00 0.00 34.95 32.50 3i1n s ARG 79 CO 0.02 0.37 1.23 1.58 0.02 0.00 0.00 175.30 178.52 3i1n n HIS 80 N -0.39 1.72 0.17 -0.53 -0.00 -0.41 -4.73 115.22 111.05 3i1n n HIS 80 Ca -0.02 0.42 0.13 0.00 -0.00 0.00 0.00 57.72 58.25 3i1n n HIS 80 Cb 0.53 -2.25 0.67 0.00 -0.00 0.00 0.00 29.99 28.94 3i1n n HIS 80 CO 0.00 0.00 0.00 -1.35 -0.00 0.00 0.00 176.34 174.99 3i1n h PRO 81 N 0.55 0.00 0.00 1.57 0.11 -1.98 -3.38 132.00 128.87 3i1n h PRO 81 Ca -0.50 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.61 3i1n h PRO 81 Cb 1.34 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.45 3i1n h PRO 81 CO 0.53 0.00 0.00 2.48 -0.21 0.00 0.00 178.00 180.80 3i1n n TYR 82 N -4.44 0.00 -4.41 0.65 0.18 -1.26 -5.12 117.16 102.76 3i1n n TYR 82 Ca 0.02 0.00 -0.29 0.00 1.88 0.00 0.00 57.90 59.50 3i1n n TYR 82 Cb 0.28 0.12 -0.12 0.00 -0.38 0.00 0.00 39.34 39.24 3i1n n TYR 82 CO 0.00 0.00 0.00 0.15 -2.08 0.00 0.00 176.86 174.93 3i1n s LYS 83 N 0.00 1.63 -0.57 -3.48 1.02 -1.26 -5.02 119.74 112.06 3i1n s LYS 83 Ca 0.00 -1.24 -0.22 0.00 0.02 0.00 0.00 55.97 54.53 3i1n s LYS 83 Cb 0.00 -2.01 -0.20 0.00 -0.52 0.00 0.00 37.83 35.10 3i1n s LYS 83 CO 0.00 0.47 1.83 -0.35 -0.92 0.00 0.00 175.35 176.38 3i1n n PRO 84 N 0.97 1.14 -3.70 -1.68 -0.04 -1.26 -4.46 135.00 125.97 3i1n n PRO 84 Ca -0.17 -1.56 -0.11 0.00 -0.04 0.00 0.00 63.50 61.61 3i1n n PRO 84 Cb 0.53 -2.75 -0.06 0.00 -0.04 0.00 0.00 33.50 31.18 3i1n n PRO 84 CO 0.00 0.00 0.00 -1.59 -0.04 0.00 0.00 175.50 173.87 3i1n s LYS 85 N 5.34 0.91 0.02 0.54 -2.85 -1.26 -5.08 119.74 117.36 3i1n s LYS 85 Ca 0.57 -0.54 -0.11 0.00 -1.00 0.00 0.00 55.97 54.89 3i1n s LYS 85 Cb 0.14 0.40 -0.05 0.00 -2.06 0.00 0.00 37.83 36.25 3i1n s LYS 85 CO 0.16 -0.32 0.36 -0.51 0.10 0.00 0.00 175.35 175.14 3i1n s LEU 86 N -2.28 4.40 -0.19 2.77 1.43 -1.26 -1.28 118.68 122.27 3i1n s LEU 86 Ca -0.02 0.78 0.17 0.00 -1.03 0.00 0.00 54.13 54.02 3i1n s LEU 86 Cb 0.00 -2.72 -0.23 0.00 0.03 0.00 0.00 46.19 43.27 3i1n s LEU 86 CO -0.06 0.26 0.06 0.00 0.23 0.00 0.00 176.35 176.84 3i1n n GLN 87 N 1.33 0.92 -3.61 1.70 1.13 0.26 -4.81 117.38 114.30 3i1n n GLN 87 Ca -0.11 -0.01 -0.03 0.00 -1.94 0.00 0.00 57.00 54.91 3i1n n GLN 87 Cb 0.53 -1.48 -0.02 0.00 0.11 0.00 0.00 30.24 29.38 3i1n n GLN 87 CO 0.00 0.00 0.00 -1.58 -1.44 0.00 0.00 177.06 174.04 3i1n s HIS 88 N -2.46 -0.09 -0.12 1.08 5.04 -1.11 -4.38 115.29 113.26 3i1n s HIS 88 Ca -0.09 0.04 -0.07 0.00 -1.54 0.00 0.00 55.06 53.40 3i1n s HIS 88 Cb 0.06 0.52 0.05 0.00 0.04 0.00 0.00 32.58 33.24 3i1n s HIS 88 CO 0.77 -0.19 0.29 0.42 -2.34 0.00 0.00 174.74 173.69 3i1n s ILE 89 N -2.36 -0.03 -0.20 0.89 1.01 -1.24 -0.98 121.20 118.28 3i1n s ILE 89 Ca 0.11 0.12 -0.20 0.00 0.00 0.00 0.00 60.65 60.68 3i1n s ILE 89 Cb 0.01 -0.43 -0.03 0.00 0.01 0.00 0.00 42.46 42.02 3i1n s ILE 89 CO -0.04 0.05 0.60 -1.81 0.00 0.00 0.00 174.94 173.73 3i1n s ASP 90 N 1.20 6.64 -0.13 3.58 1.11 0.12 -0.86 116.67 128.32 3i1n s ASP 90 Ca -0.09 0.77 -0.01 0.00 0.18 0.00 0.00 52.55 53.40 3i1n s ASP 90 Cb -0.09 -2.33 -0.02 0.00 1.07 0.00 0.00 42.92 41.54 3i1n s ASP 90 CO -0.09 -0.25 -0.08 -0.36 1.18 0.00 0.00 175.17 175.57 3i1n s PHE 91 N 1.89 2.92 -0.30 4.23 0.40 0.15 -0.14 117.98 127.13 3i1n s PHE 91 Ca 0.27 -0.37 -0.13 0.00 -0.60 0.00 0.00 56.93 56.10 3i1n s PHE 91 Cb -0.16 -1.87 -0.03 0.00 0.51 0.00 0.00 43.02 41.48 3i1n s PHE 91 CO 0.10 -0.03 0.29 0.08 0.70 0.00 0.00 175.22 176.35 3i1n s VAL 92 N 0.14 5.23 -0.09 -0.44 1.01 -0.52 -1.43 120.40 124.30 3i1n s VAL 92 Ca -0.04 0.18 -0.32 0.00 0.00 0.00 0.00 61.98 61.80 3i1n s VAL 92 Cb -0.14 -3.68 -0.10 0.00 0.00 0.00 0.00 36.38 32.46 3i1n s VAL 92 CO 0.04 0.10 1.99 -1.14 0.00 0.00 0.00 175.10 176.09 3i1n n ARG 93 N 5.22 2.27 0.00 2.72 0.63 0.18 -1.24 116.66 126.44 3i1n n ARG 93 Ca -0.11 0.79 0.00 0.00 -0.92 0.00 0.00 57.85 57.61 3i1n n ARG 93 Cb 0.51 -2.84 0.00 0.00 0.45 0.00 0.00 32.46 30.58 3i1n n ARG 93 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12