#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ciq s ILE 1 N 0.00 0.53 -0.25 2.02 -4.36 -1.26 -5.14 121.20 112.74 3ciq s ILE 1 Ca 0.00 -1.10 -0.05 0.00 -0.26 0.00 0.00 60.65 59.24 3ciq s ILE 1 Cb 0.00 -0.63 -0.00 0.00 1.25 0.00 0.00 42.46 43.08 3ciq s ILE 1 CO 0.00 -0.40 0.01 -1.10 0.24 0.00 0.00 174.94 173.69 3ciq s GLN 2 N -1.64 3.30 0.04 0.37 -1.52 -1.26 -4.90 119.66 114.05 3ciq s GLN 2 Ca -0.10 -0.70 0.03 0.00 -1.95 0.00 0.00 55.36 52.65 3ciq s GLN 2 Cb -0.10 -3.17 -0.02 0.00 -0.22 0.00 0.00 33.01 29.50 3ciq s GLN 2 CO 0.00 -0.29 -0.09 1.03 -0.25 0.00 0.00 175.29 175.70 3ciq s ARG 3 N 1.50 0.59 0.14 2.91 0.52 -1.26 -5.12 118.95 118.22 3ciq s ARG 3 Ca 0.04 -0.67 -0.30 0.00 -0.52 0.00 0.00 55.73 54.28 3ciq s ARG 3 Cb -0.15 -0.45 -0.08 0.00 0.52 0.00 0.00 34.95 34.79 3ciq s ARG 3 CO -0.00 0.10 1.26 -0.08 0.02 0.00 0.00 175.30 176.59 3ciq s THR 4 N -1.06 3.56 0.32 0.02 -1.32 -1.26 -4.40 115.64 111.50 3ciq s THR 4 Ca -0.05 1.21 -0.29 0.00 -1.21 0.00 0.00 61.69 61.35 3ciq s THR 4 Cb -0.08 -3.77 -0.11 0.00 -1.51 0.00 0.00 72.50 67.03 3ciq s THR 4 CO 0.01 0.15 1.43 -2.16 -2.21 0.00 0.00 174.62 171.83 3ciq s PRO 5 N 0.39 4.23 -0.01 7.08 0.04 -1.26 -4.91 135.00 140.56 3ciq s PRO 5 Ca 0.58 2.39 -0.11 0.00 0.04 0.00 0.00 61.00 63.89 3ciq s PRO 5 Cb -0.33 -3.04 -0.05 0.00 0.04 0.00 0.00 34.50 31.11 3ciq s PRO 5 CO 0.34 -0.41 0.34 0.15 0.04 0.00 0.00 177.00 177.45 3ciq s LYS 6 N -1.37 3.75 -0.11 4.56 -0.14 -0.31 -4.93 119.74 121.20 3ciq s LYS 6 Ca 0.54 0.20 0.03 0.00 -1.36 0.00 0.00 55.97 55.38 3ciq s LYS 6 Cb -0.43 -3.16 0.01 0.00 -1.68 0.00 0.00 37.83 32.57 3ciq s LYS 6 CO 0.53 0.68 -0.19 0.42 -0.76 0.00 0.00 175.35 176.03 3ciq s ILE 7 N -1.15 1.74 -0.18 2.17 1.01 -1.26 -1.78 121.20 121.75 3ciq s ILE 7 Ca 0.24 -0.81 -0.02 0.00 0.00 0.00 0.00 60.65 60.06 3ciq s ILE 7 Cb -0.15 -1.55 -0.01 0.00 0.01 0.00 0.00 42.46 40.76 3ciq s ILE 7 CO 0.13 0.49 -0.08 -1.10 0.00 0.00 0.00 174.94 174.38 3ciq s GLN 8 N 0.72 3.39 -0.21 2.79 -1.52 0.09 -4.98 119.66 119.94 3ciq s GLN 8 Ca -0.11 -0.64 0.01 0.00 -1.95 0.00 0.00 55.36 52.66 3ciq s GLN 8 Cb -0.16 -2.85 0.03 0.00 -0.22 0.00 0.00 33.01 29.81 3ciq s GLN 8 CO 0.02 -0.02 -0.15 0.08 -0.25 0.00 0.00 175.29 174.97 3ciq s VAL 9 N 1.00 2.22 0.14 1.09 1.01 -1.26 -0.67 120.40 123.93 3ciq s VAL 9 Ca -0.01 -1.16 -0.12 0.00 0.00 0.00 0.00 61.98 60.69 3ciq s VAL 9 Cb -0.15 -2.08 0.01 0.00 0.00 0.00 0.00 36.38 34.16 3ciq s VAL 9 CO -0.00 0.32 0.33 -0.72 0.00 0.00 0.00 175.10 175.02 3ciq s TYR 10 N 1.24 0.08 0.19 5.22 1.13 -0.92 -4.71 117.35 119.58 3ciq s TYR 10 Ca 0.00 -0.45 -0.07 0.00 -1.41 0.00 0.00 57.07 55.14 3ciq s TYR 10 Cb -0.16 0.10 -0.06 0.00 -1.10 0.00 0.00 41.96 40.74 3ciq s TYR 10 CO -0.09 -0.70 0.46 -1.54 -2.51 0.00 0.00 175.55 171.17 3ciq s SER 11 N -2.88 6.54 0.01 -0.18 1.04 -1.26 0.09 113.70 117.05 3ciq s SER 11 Ca 0.09 0.73 -0.03 0.00 0.48 0.00 0.00 55.95 57.21 3ciq s SER 11 Cb 0.03 -2.15 -0.01 0.00 0.10 0.00 0.00 66.02 63.98 3ciq s SER 11 CO -0.07 -0.02 1.05 -0.09 0.98 0.00 0.00 173.24 175.09 3ciq h ARG 12 N 2.59 -0.08 -6.37 4.02 9.65 -1.14 -3.43 114.38 119.61 3ciq h ARG 12 Ca -0.46 0.01 -0.50 0.00 -1.10 0.00 0.00 59.98 57.92 3ciq h ARG 12 Cb 1.17 0.02 -0.01 0.00 -1.39 0.00 0.00 29.97 29.76 3ciq h ARG 12 CO 0.71 -0.05 -0.26 -0.06 2.80 0.00 0.00 179.97 183.10 3ciq s PHE 13 N -3.23 3.49 0.50 2.20 0.40 -1.26 -5.04 117.98 115.03 3ciq s PHE 13 Ca -0.01 0.34 -0.22 0.00 -0.60 0.00 0.00 56.93 56.44 3ciq s PHE 13 Cb 0.00 -1.87 -0.08 0.00 0.51 0.00 0.00 43.02 41.59 3ciq s PHE 13 CO 0.05 0.25 1.10 -0.35 0.70 0.00 0.00 175.22 176.98 3ciq n PRO 14 N -1.23 1.38 -1.69 0.24 -0.04 -1.26 -4.84 135.00 127.56 3ciq n PRO 14 Ca -0.05 0.51 -0.43 0.00 -0.04 0.00 0.00 63.50 63.49 3ciq n PRO 14 Cb 0.55 -2.24 -0.03 0.00 -0.04 0.00 0.00 33.50 31.74 3ciq n PRO 14 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3ciq n ALA 15 N -0.92 2.07 -3.78 0.55 0.00 -1.26 -5.00 120.51 112.15 3ciq n ALA 15 Ca 0.10 0.33 -0.26 0.00 0.00 0.00 0.00 53.44 53.61 3ciq n ALA 15 Cb 0.43 -2.56 -0.17 0.00 0.00 0.00 0.00 19.45 17.15 3ciq n ALA 15 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 3ciq s GLU 16 N 2.50 1.63 -0.36 0.00 0.41 -1.26 -5.11 118.70 116.52 3ciq s GLU 16 Ca 0.82 -0.32 -0.29 0.00 -0.41 0.00 0.00 54.97 54.77 3ciq s GLU 16 Cb -0.52 -1.57 0.00 0.00 -1.78 0.00 0.00 34.13 30.26 3ciq s GLU 16 CO 0.38 -0.18 1.43 -0.80 -0.49 0.00 0.00 175.26 175.60 3ciq s ASN 17 N 1.38 6.40 0.00 -0.19 0.01 -1.26 -2.98 114.94 118.30 3ciq s ASN 17 Ca -0.01 1.03 0.00 0.00 -0.71 0.00 0.00 52.86 53.17 3ciq s ASN 17 Cb -0.14 -2.54 0.00 0.00 0.41 0.00 0.00 41.25 38.99 3ciq s ASN 17 CO -0.05 -1.34 0.00 0.61 -1.51 0.00 0.00 177.10 174.81 3ciq n GLY 18 N 4.86 2.95 3.78 0.66 0.00 -0.33 -4.99 105.19 112.13 3ciq n GLY 18 Ca 0.17 -0.80 -0.39 0.00 0.00 0.00 0.00 46.02 45.00 3ciq n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3ciq s LYS 19 N 0.00 4.51 0.51 1.61 1.02 -1.16 -4.87 119.74 121.36 3ciq s LYS 19 Ca 0.00 1.09 -0.22 0.00 0.02 0.00 0.00 55.97 56.85 3ciq s LYS 19 Cb 0.00 -3.27 -0.06 0.00 -0.52 0.00 0.00 37.83 33.99 3ciq s LYS 19 CO 0.00 0.56 1.30 0.45 -0.92 0.00 0.00 175.35 176.74 3ciq s SER 20 N -1.05 5.59 0.31 2.83 0.15 -1.26 -4.40 113.70 115.86 3ciq s SER 20 Ca 0.35 2.64 -0.09 0.00 0.70 0.00 0.00 55.95 59.55 3ciq s SER 20 Cb -0.22 -2.63 0.04 0.00 -1.71 0.00 0.00 66.02 61.50 3ciq s SER 20 CO 0.25 -1.34 0.57 -3.20 1.20 0.00 0.00 173.24 170.72 3ciq n ASN 21 N -0.80 -1.65 -4.22 5.45 2.85 0.12 -4.98 115.26 112.03 3ciq n ASN 21 Ca 0.09 -2.37 -0.25 0.00 -0.11 0.00 0.00 54.58 51.94 3ciq n ASN 21 Cb 0.46 2.82 -0.14 0.00 1.24 0.00 0.00 39.78 44.15 3ciq n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3ciq s PHE 22 N -3.42 1.71 -0.19 1.20 0.40 -1.26 -0.24 117.98 116.17 3ciq s PHE 22 Ca 0.16 -0.36 -0.05 0.00 -0.60 0.00 0.00 56.93 56.08 3ciq s PHE 22 Cb -0.03 -1.04 -0.03 0.00 0.51 0.00 0.00 43.02 42.44 3ciq s PHE 22 CO 0.12 0.05 0.00 -1.17 0.70 0.00 0.00 175.22 174.93 3ciq s LEU 23 N -0.99 3.33 -0.10 -0.37 2.96 -0.12 -0.46 118.68 122.93 3ciq s LEU 23 Ca 0.07 -0.16 -0.04 0.00 -0.22 0.00 0.00 54.13 53.78 3ciq s LEU 23 Cb -0.08 -1.84 -0.04 0.00 0.50 0.00 0.00 46.19 44.73 3ciq s LEU 23 CO 0.01 0.09 0.04 0.20 -1.32 0.00 0.00 176.35 175.37 3ciq s ASN 24 N 0.84 5.57 -0.23 3.68 0.01 0.11 -2.31 114.94 122.62 3ciq s ASN 24 Ca 0.01 0.23 0.00 0.00 -0.71 0.00 0.00 52.86 52.39 3ciq s ASN 24 Cb -0.14 -1.67 0.06 0.00 0.41 0.00 0.00 41.25 39.91 3ciq s ASN 24 CO 0.02 0.37 -0.03 0.00 -1.51 0.00 0.00 177.10 175.95 3ciq s TYR 26 N 1.46 3.25 -0.11 0.00 5.04 0.16 -0.50 117.35 126.65 3ciq s TYR 26 Ca -0.05 0.35 0.02 0.00 -2.44 0.00 0.00 57.07 54.96 3ciq s TYR 26 Cb -0.19 -2.52 -0.01 0.00 0.35 0.00 0.00 41.96 39.60 3ciq s TYR 26 CO -0.07 -0.19 -0.18 0.08 -1.34 0.00 0.00 175.55 173.85 3ciq s VAL 27 N 1.93 2.59 0.21 3.14 1.01 -0.17 -0.73 120.40 128.38 3ciq s VAL 27 Ca 0.13 -0.84 0.06 0.00 0.00 0.00 0.00 61.98 61.33 3ciq s VAL 27 Cb -0.16 -2.04 -0.05 0.00 0.00 0.00 0.00 36.38 34.13 3ciq s VAL 27 CO 0.10 0.55 -0.09 -0.94 0.00 0.00 0.00 175.10 174.72 3ciq s SER 28 N 0.25 2.23 0.00 3.32 1.04 -0.73 -1.42 113.70 118.37 3ciq s SER 28 Ca -0.12 -1.09 0.00 0.00 0.48 0.00 0.00 55.95 55.22 3ciq s SER 28 Cb -0.16 -0.07 0.00 0.00 0.10 0.00 0.00 66.02 65.88 3ciq s SER 28 CO 0.07 -0.32 0.00 0.61 0.98 0.00 0.00 173.24 174.58 3ciq n GLY 29 N -0.37 -0.42 3.42 7.32 0.00 -0.49 -1.16 105.19 113.49 3ciq n GLY 29 Ca -0.08 -1.15 -0.31 0.00 0.00 0.00 0.00 46.02 44.48 3ciq n GLY 29 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3ciq s PHE 30 N -3.00 2.54 -0.29 1.61 0.40 -1.26 0.23 117.98 118.20 3ciq s PHE 30 Ca 0.00 -0.27 -0.01 0.00 -0.60 0.00 0.00 56.93 56.04 3ciq s PHE 30 Cb 0.00 -1.52 0.00 0.00 0.51 0.00 0.00 43.02 42.01 3ciq s PHE 30 CO 0.00 0.15 0.04 0.72 0.70 0.00 0.00 175.22 176.84 3ciq n HIS 31 N 2.03 -3.66 -0.84 0.36 8.25 0.42 -4.82 115.22 116.97 3ciq n HIS 31 Ca -0.16 1.61 -0.08 0.00 -0.26 0.00 0.00 57.72 58.82 3ciq n HIS 31 Cb 0.52 -3.77 -0.12 0.00 1.12 0.00 0.00 29.99 27.74 3ciq n HIS 31 CO 0.00 0.00 0.00 -0.35 0.64 0.00 0.00 176.34 176.63 3ciq n PRO 32 N 0.69 1.68 -1.82 -0.41 -0.04 -1.26 -4.88 135.00 128.96 3ciq n PRO 32 Ca 0.01 -0.68 -0.21 0.00 -0.04 0.00 0.00 63.50 62.58 3ciq n PRO 32 Cb 0.08 -1.68 -0.07 0.00 -0.04 0.00 0.00 33.50 31.78 3ciq n PRO 32 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 3ciq s SER 33 N 2.00 4.37 -1.47 3.54 1.04 -1.26 -3.48 113.70 118.43 3ciq s SER 33 Ca 0.46 -0.79 -0.07 0.00 0.48 0.00 0.00 55.95 56.03 3ciq s SER 33 Cb 0.22 -2.57 0.03 0.00 0.10 0.00 0.00 66.02 63.79 3ciq s SER 33 CO 0.00 -3.62 0.63 0.47 0.98 0.00 0.00 173.24 171.70 3ciq n ASP 34 N 16.71 -5.42 -4.68 7.02 9.92 -1.26 -4.79 116.55 134.06 3ciq n ASP 34 Ca 0.43 -0.35 -0.44 0.00 -0.53 0.00 0.00 54.79 53.90 3ciq n ASP 34 Cb 0.46 -4.39 -0.02 0.00 -0.64 0.00 0.00 41.12 36.54 3ciq n ASP 34 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 3ciq n ILE 35 N -4.40 1.57 -4.19 0.53 3.06 -1.23 -4.99 119.36 109.72 3ciq n ILE 35 Ca -0.07 -0.39 -0.34 0.00 -2.50 0.00 0.00 62.75 59.44 3ciq n ILE 35 Cb 0.59 -1.49 -0.12 0.00 0.54 0.00 0.00 39.64 39.17 3ciq n ILE 35 CO 0.00 0.00 0.00 -1.61 -2.50 0.00 0.00 176.55 172.44 3ciq s GLU 36 N -1.25 3.75 -0.07 9.51 2.02 -0.63 -5.00 118.70 127.03 3ciq s GLU 36 Ca 0.61 -0.47 0.02 0.00 0.02 0.00 0.00 54.97 55.15 3ciq s GLU 36 Cb -0.61 -3.06 0.01 0.00 0.10 0.00 0.00 34.13 30.58 3ciq s GLU 36 CO 0.57 0.18 -0.11 0.08 0.02 0.00 0.00 175.26 176.00 3ciq s VAL 37 N 0.56 1.08 0.06 2.63 1.01 -1.26 -0.37 120.40 124.11 3ciq s VAL 37 Ca -0.00 -0.44 0.06 0.00 0.00 0.00 0.00 61.98 61.60 3ciq s VAL 37 Cb -0.14 -1.00 -0.03 0.00 0.00 0.00 0.00 36.38 35.21 3ciq s VAL 37 CO 0.02 0.35 -0.17 -1.81 0.00 0.00 0.00 175.10 173.48 3ciq s ASP 38 N 0.75 2.04 -0.15 3.32 1.01 0.37 -5.00 116.67 119.02 3ciq s ASP 38 Ca -0.13 -0.57 -0.06 0.00 0.71 0.00 0.00 52.55 52.50 3ciq s ASP 38 Cb -0.15 -0.12 -0.04 0.00 1.01 0.00 0.00 42.92 43.62 3ciq s ASP 38 CO 0.03 0.04 0.07 -0.76 0.21 0.00 0.00 175.17 174.75 3ciq s LEU 39 N -1.49 3.89 -0.10 1.23 1.43 -1.26 -0.14 118.68 122.23 3ciq s LEU 39 Ca 0.03 0.17 0.00 0.00 -1.03 0.00 0.00 54.13 53.30 3ciq s LEU 39 Cb -0.09 -1.96 -0.02 0.00 0.03 0.00 0.00 46.19 44.15 3ciq s LEU 39 CO 0.02 0.26 -0.10 -0.76 0.23 0.00 0.00 176.35 176.00 3ciq s LEU 40 N -0.15 2.93 -0.41 1.79 1.43 0.42 -0.78 118.68 123.91 3ciq s LEU 40 Ca 0.07 -0.19 -0.06 0.00 -1.03 0.00 0.00 54.13 52.93 3ciq s LEU 40 Cb -0.12 -1.65 0.09 0.00 0.03 0.00 0.00 46.19 44.54 3ciq s LEU 40 CO 0.01 0.25 0.22 -0.75 0.23 0.00 0.00 176.35 176.31 3ciq s LYS 41 N -0.13 2.31 -1.37 1.70 2.20 0.72 -2.04 119.74 123.14 3ciq s LYS 41 Ca 0.00 -1.64 -0.07 0.00 -0.36 0.00 0.00 55.97 53.91 3ciq s LYS 41 Cb -0.13 -3.65 0.03 0.00 -1.51 0.00 0.00 37.83 32.56 3ciq s LYS 41 CO 0.03 -1.00 1.00 0.09 -0.36 0.00 0.00 175.35 175.11 3ciq n ASN 42 N 4.75 -4.09 0.00 1.43 3.02 -0.34 -2.59 115.26 117.44 3ciq n ASN 42 Ca -0.07 -0.67 0.00 0.00 -0.03 0.00 0.00 54.58 53.81 3ciq n ASN 42 Cb 0.42 -4.56 0.00 0.00 -0.61 0.00 0.00 39.78 35.03 3ciq n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3ciq n GLY 43 N -1.67 1.39 3.57 7.41 0.00 -1.26 -5.03 105.19 109.60 3ciq n GLY 43 Ca -0.10 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.58 3ciq n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3ciq s GLU 44 N -0.28 2.90 0.20 1.61 0.41 -1.07 -5.02 118.70 117.46 3ciq s GLU 44 Ca 0.00 -0.54 -0.32 0.00 -0.41 0.00 0.00 54.97 53.70 3ciq s GLU 44 Cb 0.00 -2.65 -0.13 0.00 -1.78 0.00 0.00 34.13 29.57 3ciq s GLU 44 CO 0.00 0.60 1.60 -2.13 -0.49 0.00 0.00 175.26 174.84 3ciq n ARG 45 N 2.42 2.38 -3.11 1.61 0.63 -1.26 -0.20 116.66 119.13 3ciq n ARG 45 Ca -0.18 0.86 -0.39 0.00 -0.92 0.00 0.00 57.85 57.21 3ciq n ARG 45 Cb 0.53 -2.63 -0.05 0.00 0.45 0.00 0.00 32.46 30.76 3ciq n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 3ciq s ILE 46 N 0.71 5.06 0.02 5.15 1.01 0.04 -4.82 121.20 128.37 3ciq s ILE 46 Ca 0.74 1.29 -0.19 0.00 0.00 0.00 0.00 60.65 62.49 3ciq s ILE 46 Cb -0.60 -3.98 -0.11 0.00 0.01 0.00 0.00 42.46 37.79 3ciq s ILE 46 CO 0.39 0.22 1.16 -0.33 0.00 0.00 0.00 174.94 176.38 3ciq h GLU 47 N 6.96 -0.67 -3.36 2.79 4.39 -1.93 -3.37 114.58 119.39 3ciq h GLU 47 Ca -0.38 0.05 -0.77 0.00 0.34 0.00 0.00 59.36 58.60 3ciq h GLU 47 Cb 1.18 0.15 -0.17 0.00 -0.10 0.00 0.00 28.75 29.81 3ciq h GLU 47 CO 0.76 -0.45 1.83 1.63 -1.16 0.00 0.00 179.01 181.63 3ciq n LYS 48 N -4.10 3.81 -3.50 2.33 5.02 -1.26 -4.97 118.16 115.50 3ciq n LYS 48 Ca -0.09 -3.70 -0.33 0.00 -2.02 0.00 0.00 58.31 52.17 3ciq n LYS 48 Cb 0.28 -2.84 -0.05 0.00 -0.02 0.00 0.00 35.03 32.39 3ciq n LYS 48 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 3ciq s VAL 49 N -0.23 5.01 0.26 -0.18 -7.23 -1.26 -4.73 120.40 112.03 3ciq s VAL 49 Ca 0.39 0.46 0.10 0.00 -1.81 0.00 0.00 61.98 61.11 3ciq s VAL 49 Cb 0.09 -3.65 -0.05 0.00 0.56 0.00 0.00 36.38 33.33 3ciq s VAL 49 CO 0.02 0.12 -0.16 -1.61 -0.31 0.00 0.00 175.10 173.16 3ciq s GLU 50 N -2.34 1.56 0.02 4.82 2.02 0.42 -4.98 118.70 120.23 3ciq s GLU 50 Ca 0.40 -1.73 -0.02 0.00 0.02 0.00 0.00 54.97 53.64 3ciq s GLU 50 Cb -0.13 -1.49 -0.02 0.00 0.10 0.00 0.00 34.13 32.60 3ciq s GLU 50 CO 0.20 0.24 0.02 -3.38 0.02 0.00 0.00 175.26 172.36 3ciq s HIS 51 N -2.72 0.23 1.01 1.61 -3.43 -1.26 -0.14 115.29 110.59 3ciq s HIS 51 Ca 0.28 -0.49 -0.14 0.00 -0.80 0.00 0.00 55.06 53.90 3ciq s HIS 51 Cb -0.02 -0.17 0.19 0.00 -1.43 0.00 0.00 32.58 31.15 3ciq s HIS 51 CO 0.12 -0.25 1.13 -1.54 -2.00 0.00 0.00 174.74 172.20 3ciq s SER 52 N -1.67 2.59 0.81 7.38 1.04 0.47 -5.00 113.70 119.31 3ciq s SER 52 Ca -0.12 0.89 -0.12 0.00 0.48 0.00 0.00 55.95 57.07 3ciq s SER 52 Cb -0.07 -1.37 0.09 0.00 0.10 0.00 0.00 66.02 64.77 3ciq s SER 52 CO -0.02 -3.12 1.16 -1.81 0.98 0.00 0.00 173.24 170.44 3ciq s ASP 53 N -3.90 3.71 -0.15 7.02 1.01 -1.26 -4.69 116.67 118.41 3ciq s ASP 53 Ca 0.67 2.20 -0.22 0.00 0.71 0.00 0.00 52.55 55.91 3ciq s ASP 53 Cb -0.14 -2.57 -0.03 0.00 1.01 0.00 0.00 42.92 41.20 3ciq s ASP 53 CO 0.55 -2.58 0.69 -0.22 0.21 0.00 0.00 175.17 173.82 3ciq s LEU 54 N -5.88 4.20 -0.06 1.23 2.96 -1.26 -4.61 118.68 115.26 3ciq s LEU 54 Ca 0.69 1.01 -0.09 0.00 -0.22 0.00 0.00 54.13 55.52 3ciq s LEU 54 Cb -0.25 -3.01 -0.05 0.00 0.50 0.00 0.00 46.19 43.39 3ciq s LEU 54 CO 0.52 -0.25 0.23 -0.44 -1.32 0.00 0.00 176.35 175.10 3ciq s SER 55 N 1.05 6.52 0.09 3.68 0.01 -0.24 -4.98 113.70 119.83 3ciq s SER 55 Ca 0.33 0.61 -0.11 0.00 1.31 0.00 0.00 55.95 58.09 3ciq s SER 55 Cb -0.16 -2.12 0.01 0.00 0.21 0.00 0.00 66.02 63.96 3ciq s SER 55 CO 0.13 0.36 0.26 0.72 0.41 0.00 0.00 173.24 175.12 3ciq s PHE 56 N -1.10 0.02 0.49 2.43 -0.12 -1.26 -1.01 117.98 117.43 3ciq s PHE 56 Ca 0.20 -0.37 0.03 0.00 -0.05 0.00 0.00 56.93 56.74 3ciq s PHE 56 Cb -0.13 0.04 -0.02 0.00 -0.63 0.00 0.00 43.02 42.28 3ciq s PHE 56 CO 0.09 -0.57 0.07 -1.54 -0.05 0.00 0.00 175.22 173.22 3ciq s SER 57 N -2.70 4.18 0.35 1.98 1.04 -0.78 -5.00 113.70 112.77 3ciq s SER 57 Ca 0.03 -1.49 0.16 0.00 0.48 0.00 0.00 55.95 55.12 3ciq s SER 57 Cb 0.03 0.24 1.09 0.00 0.10 0.00 0.00 66.02 67.48 3ciq s SER 57 CO -0.10 -0.78 1.68 0.11 0.98 0.00 0.00 173.24 175.14 3ciq h LYS 58 N 1.36 0.35 -0.22 4.02 1.57 -2.03 0.32 116.57 121.94 3ciq h LYS 58 Ca -0.43 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.33 3ciq h LYS 58 Cb 1.29 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 33.53 3ciq h LYS 58 CO 0.73 0.23 0.00 -0.40 -0.57 0.00 0.00 179.45 179.44 3ciq n ASP 59 N -4.93 1.30 -1.75 0.86 5.75 -1.26 -4.90 116.55 111.62 3ciq n ASP 59 Ca 0.31 -1.90 -0.16 0.00 -0.01 0.00 0.00 54.79 53.02 3ciq n ASP 59 Cb 0.97 -0.14 -0.02 0.00 -1.03 0.00 0.00 41.12 40.90 3ciq n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3ciq n TRP 60 N 0.17 -0.66 -2.40 2.11 7.02 0.11 -4.77 117.44 119.02 3ciq n TRP 60 Ca 0.10 0.00 -0.37 0.00 -1.02 0.00 0.00 57.50 56.21 3ciq n TRP 60 Cb 0.22 -3.22 -0.03 0.00 -2.42 0.00 0.00 31.31 25.87 3ciq n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3ciq s SER 61 N -2.35 6.56 0.06 -0.99 1.04 -1.26 -0.43 113.70 116.32 3ciq s SER 61 Ca 0.00 2.19 -0.04 0.00 0.48 0.00 0.00 55.95 58.59 3ciq s SER 61 Cb 0.00 -2.60 -0.02 0.00 0.10 0.00 0.00 66.02 63.50 3ciq s SER 61 CO 0.00 -0.64 0.05 0.72 0.98 0.00 0.00 173.24 174.35 3ciq s PHE 62 N -1.55 0.36 0.08 5.02 -0.71 0.14 -1.87 117.98 119.45 3ciq s PHE 62 Ca 0.59 -0.83 -0.04 0.00 -1.04 0.00 0.00 56.93 55.61 3ciq s PHE 62 Cb -0.26 -0.25 -0.03 0.00 -1.21 0.00 0.00 43.02 41.27 3ciq s PHE 62 CO 0.33 -0.41 0.07 1.52 -1.34 0.00 0.00 175.22 175.38 3ciq s TYR 63 N -3.59 0.43 -0.28 3.49 -0.85 -0.18 -1.39 117.35 114.97 3ciq s TYR 63 Ca 0.04 -0.91 -0.25 0.00 -0.52 0.00 0.00 57.07 55.42 3ciq s TYR 63 Cb 0.05 -0.27 0.13 0.00 0.38 0.00 0.00 41.96 42.25 3ciq s TYR 63 CO -0.09 -0.47 1.07 -1.17 -1.52 0.00 0.00 175.55 173.37 3ciq s LEU 64 N -2.92 -0.41 -0.13 -3.49 2.96 -0.51 -1.07 118.68 113.11 3ciq s LEU 64 Ca 0.09 0.78 0.03 0.00 -0.22 0.00 0.00 54.13 54.81 3ciq s LEU 64 Cb 0.07 1.81 0.01 0.00 0.50 0.00 0.00 46.19 48.58 3ciq s LEU 64 CO -0.08 -0.15 -0.21 -0.22 -1.32 0.00 0.00 176.35 174.37 3ciq s LEU 65 N 0.15 2.05 -0.09 -0.68 2.96 -1.26 -1.00 118.68 120.81 3ciq s LEU 65 Ca 0.03 -0.57 -0.01 0.00 -0.22 0.00 0.00 54.13 53.36 3ciq s LEU 65 Cb -0.05 -1.38 -0.03 0.00 0.50 0.00 0.00 46.19 45.23 3ciq s LEU 65 CO -0.07 0.09 -0.03 -0.31 -1.32 0.00 0.00 176.35 174.71 3ciq s TYR 66 N 0.74 3.06 0.04 5.38 1.51 0.35 -0.40 117.35 128.02 3ciq s TYR 66 Ca -0.10 0.05 -0.17 0.00 -1.01 0.00 0.00 57.07 55.85 3ciq s TYR 66 Cb -0.16 -1.79 0.03 0.00 -0.11 0.00 0.00 41.96 39.93 3ciq s TYR 66 CO 0.00 0.34 0.38 1.52 -1.11 0.00 0.00 175.55 176.68 3ciq s TYR 67 N -0.65 -0.22 -0.05 2.71 1.13 0.80 0.58 117.35 121.65 3ciq s TYR 67 Ca 0.10 0.18 -0.15 0.00 -1.41 0.00 0.00 57.07 55.78 3ciq s TYR 67 Cb -0.12 0.18 0.03 0.00 -1.10 0.00 0.00 41.96 40.95 3ciq s TYR 67 CO 0.02 -0.54 0.35 -0.08 -2.51 0.00 0.00 175.55 172.79 3ciq s THR 68 N -2.39 0.04 -0.04 -3.49 -1.32 -0.98 -0.44 115.64 107.03 3ciq s THR 68 Ca -0.06 -0.32 -0.29 0.00 -1.21 0.00 0.00 61.69 59.80 3ciq s THR 68 Cb -0.01 -0.61 -0.02 0.00 -1.51 0.00 0.00 72.50 70.34 3ciq s THR 68 CO -0.02 -0.18 0.97 -0.70 -2.21 0.00 0.00 174.62 172.49 3ciq s GLU 69 N -0.93 4.51 0.14 7.08 2.12 -1.26 -0.95 118.70 129.41 3ciq s GLU 69 Ca -0.10 1.38 -0.13 0.00 0.36 0.00 0.00 54.97 56.48 3ciq s GLU 69 Cb -0.04 -3.49 0.02 0.00 0.26 0.00 0.00 34.13 30.88 3ciq s GLU 69 CO 0.04 -0.13 0.35 -0.59 -0.54 0.00 0.00 175.26 174.39 3ciq s PHE 70 N 1.33 0.02 -0.34 5.30 -0.71 0.67 -4.97 117.98 119.28 3ciq s PHE 70 Ca 0.50 -0.38 0.03 0.00 -1.04 0.00 0.00 56.93 56.04 3ciq s PHE 70 Cb -0.20 0.14 0.10 0.00 -1.21 0.00 0.00 43.02 41.86 3ciq s PHE 70 CO 0.24 -0.71 0.07 0.95 -1.34 0.00 0.00 175.22 174.43 3ciq s THR 71 N -3.86 1.94 0.37 -4.49 -4.23 -1.26 0.15 115.64 104.25 3ciq s THR 71 Ca 0.08 -2.16 -0.28 0.00 -1.18 0.00 0.00 61.69 58.14 3ciq s THR 71 Cb 0.02 -2.44 -0.10 0.00 1.34 0.00 0.00 72.50 71.33 3ciq s THR 71 CO -0.08 -0.63 1.36 -2.16 -0.54 0.00 0.00 174.62 172.57 3ciq s PRO 72 N 1.02 4.17 0.10 3.99 0.04 -1.26 -4.68 135.00 138.38 3ciq s PRO 72 Ca 0.11 2.31 0.01 0.00 0.04 0.00 0.00 61.00 63.47 3ciq s PRO 72 Cb -0.19 -2.96 -0.00 0.00 0.04 0.00 0.00 34.50 31.39 3ciq s PRO 72 CO -0.12 -0.38 0.04 0.25 0.04 0.00 0.00 177.00 176.83 3ciq n THR 73 N 0.51 0.00 0.25 1.26 -2.24 -1.26 -1.19 114.28 111.61 3ciq n THR 73 Ca 0.01 -0.60 -0.10 0.00 -2.27 0.00 0.00 64.05 61.09 3ciq n THR 73 Cb 0.41 0.21 -0.05 0.00 -2.10 0.00 0.00 70.33 68.81 3ciq n THR 73 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 3ciq h GLU 74 N 0.00 -0.61 -1.80 -0.78 4.39 -1.97 -3.25 114.58 110.56 3ciq h GLU 74 Ca -0.08 0.04 -0.55 0.00 0.34 0.00 0.00 59.36 59.11 3ciq h GLU 74 Cb 0.31 0.14 -0.20 0.00 -0.10 0.00 0.00 28.75 28.89 3ciq h GLU 74 CO 0.13 -0.41 0.60 1.63 -1.16 0.00 0.00 179.01 179.80 3ciq n LYS 75 N -3.78 2.40 -4.12 2.33 5.02 -1.26 -4.87 118.16 113.87 3ciq n LYS 75 Ca -0.08 -2.56 -0.28 0.00 -2.02 0.00 0.00 58.31 53.37 3ciq n LYS 75 Cb 0.25 -2.09 -0.17 0.00 -0.02 0.00 0.00 35.03 33.00 3ciq n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3ciq s ASP 76 N -0.23 2.29 0.01 4.39 1.11 -1.23 -5.07 116.67 117.93 3ciq s ASP 76 Ca 0.53 -0.37 0.07 0.00 0.18 0.00 0.00 52.55 52.96 3ciq s ASP 76 Cb 0.38 -0.96 -0.03 0.00 1.07 0.00 0.00 42.92 43.38 3ciq s ASP 76 CO -0.20 -0.06 -0.21 -1.61 1.18 0.00 0.00 175.17 174.27 3ciq s GLU 77 N 1.39 2.13 0.08 8.23 2.02 -1.26 -4.72 118.70 126.57 3ciq s GLU 77 Ca 0.00 -0.93 0.06 0.00 0.02 0.00 0.00 54.97 54.13 3ciq s GLU 77 Cb -0.13 -2.16 -0.03 0.00 0.10 0.00 0.00 34.13 31.91 3ciq s GLU 77 CO -0.06 0.56 -0.17 0.71 0.02 0.00 0.00 175.26 176.32 3ciq s TYR 78 N -0.78 1.44 0.16 1.61 1.51 -1.26 -1.20 117.35 118.83 3ciq s TYR 78 Ca 0.12 -0.44 -0.14 0.00 -1.01 0.00 0.00 57.07 55.60 3ciq s TYR 78 Cb -0.10 -0.80 0.02 0.00 -0.11 0.00 0.00 41.96 40.96 3ciq s TYR 78 CO 0.02 0.11 0.41 0.00 -1.11 0.00 0.00 175.55 174.98 3ciq s ALA 79 N -1.21 -0.64 -0.14 3.71 0.00 -0.87 -1.29 121.76 121.34 3ciq s ALA 79 Ca 0.01 -0.39 0.01 0.00 0.00 0.00 0.00 51.96 51.59 3ciq s ALA 79 Cb -0.10 0.80 -0.01 0.00 0.00 0.00 0.00 23.12 23.81 3ciq s ALA 79 CO 0.03 -0.71 -0.16 0.00 0.00 0.00 0.00 175.76 174.92 3ciq s ARG 81 N 0.58 3.26 -0.08 0.00 3.52 0.80 -1.67 118.95 125.35 3ciq s ARG 81 Ca -0.10 -0.65 0.02 0.00 -0.13 0.00 0.00 55.73 54.88 3ciq s ARG 81 Cb -0.16 -2.64 0.01 0.00 -1.56 0.00 0.00 34.95 30.60 3ciq s ARG 81 CO 0.03 0.32 -0.15 0.08 -0.81 0.00 0.00 175.30 174.77 3ciq s VAL 82 N 0.10 1.41 -0.16 7.11 1.01 -0.71 -0.47 120.40 128.69 3ciq s VAL 82 Ca -0.05 -0.62 -0.03 0.00 0.00 0.00 0.00 61.98 61.28 3ciq s VAL 82 Cb -0.14 -1.27 -0.02 0.00 0.00 0.00 0.00 36.38 34.94 3ciq s VAL 82 CO 0.04 0.42 -0.05 0.20 0.00 0.00 0.00 175.10 175.71 3ciq s ASN 83 N 0.71 4.67 0.02 3.32 0.01 0.50 -2.25 114.94 121.92 3ciq s ASN 83 Ca -0.13 -0.17 -0.15 0.00 -0.71 0.00 0.00 52.86 51.70 3ciq s ASN 83 Cb -0.16 -1.76 0.03 0.00 0.41 0.00 0.00 41.25 39.76 3ciq s ASN 83 CO 0.03 0.15 0.33 -2.28 -1.51 0.00 0.00 177.10 173.83 3ciq s HIS 84 N 0.46 -0.18 0.57 2.20 2.46 -1.26 -1.61 115.29 117.93 3ciq s HIS 84 Ca -0.04 0.17 0.31 0.00 0.47 0.00 0.00 55.06 55.97 3ciq s HIS 84 Cb -0.14 0.12 1.84 0.00 -0.13 0.00 0.00 32.58 34.27 3ciq s HIS 84 CO 0.03 -0.47 2.25 -0.39 -2.47 0.00 0.00 174.74 173.69 3ciq h VAL 85 N 3.46 0.47 0.00 0.89 -1.51 -1.94 -0.25 116.25 117.36 3ciq h VAL 85 Ca -0.31 -0.08 0.00 0.00 -1.23 0.00 0.00 66.70 65.09 3ciq h VAL 85 Cb 1.19 1.05 0.00 0.00 -2.13 0.00 0.00 31.29 31.40 3ciq h VAL 85 CO 0.43 0.02 0.00 0.71 -1.23 0.00 0.00 177.57 177.49 3ciq h THR 86 N 0.00 0.00 -3.21 7.19 1.35 -1.97 -3.45 112.91 112.83 3ciq h THR 86 Ca -0.00 -0.87 -0.59 0.00 -0.55 0.00 0.00 66.41 64.39 3ciq h THR 86 Cb 0.05 1.87 -0.09 0.00 -1.73 0.00 0.00 68.15 68.25 3ciq h THR 86 CO 0.00 0.00 -0.27 -0.76 -0.25 0.00 0.00 175.52 174.24 3ciq s LEU 87 N -6.07 4.30 0.01 3.87 1.43 -0.11 -4.98 118.68 117.14 3ciq s LEU 87 Ca 0.06 0.65 -0.19 0.00 -1.03 0.00 0.00 54.13 53.62 3ciq s LEU 87 Cb 0.06 -2.46 -0.23 0.00 0.03 0.00 0.00 46.19 43.59 3ciq s LEU 87 CO 0.64 0.14 1.12 0.28 0.23 0.00 0.00 176.35 178.76 3ciq h SER 88 N 6.21 0.55 -4.26 2.29 0.02 -1.87 -3.44 113.55 113.05 3ciq h SER 88 Ca -0.44 -0.74 -0.61 0.00 -0.84 0.00 0.00 61.79 59.16 3ciq h SER 88 Cb 1.18 -0.17 -0.26 0.00 0.14 0.00 0.00 62.40 63.30 3ciq h SER 88 CO 0.72 1.22 -0.85 -1.10 -1.14 0.00 0.00 176.83 175.68 3ciq s GLN 89 N -3.28 1.47 0.24 3.45 -0.21 -1.26 -5.11 119.66 114.97 3ciq s GLN 89 Ca -0.13 -1.01 -0.31 0.00 0.02 0.00 0.00 55.36 53.93 3ciq s GLN 89 Cb 0.04 -1.63 -0.11 0.00 1.00 0.00 0.00 33.01 32.31 3ciq s GLN 89 CO 0.82 0.41 1.64 -1.25 -2.12 0.00 0.00 175.29 174.80 3ciq s PRO 90 N -1.28 4.14 -0.10 2.91 0.04 -1.26 -4.97 135.00 134.47 3ciq s PRO 90 Ca 0.09 2.56 -0.21 0.00 0.04 0.00 0.00 61.00 63.48 3ciq s PRO 90 Cb -0.09 -3.06 -0.04 0.00 0.04 0.00 0.00 34.50 31.35 3ciq s PRO 90 CO 0.02 -0.68 0.61 0.21 0.04 0.00 0.00 177.00 177.21 3ciq s LYS 91 N 0.36 4.37 -0.18 4.56 2.20 -0.96 -4.88 119.74 125.22 3ciq s LYS 91 Ca 0.69 0.69 -0.02 0.00 -0.36 0.00 0.00 55.97 56.97 3ciq s LYS 91 Cb -0.48 -3.46 -0.00 0.00 -1.51 0.00 0.00 37.83 32.37 3ciq s LYS 91 CO 0.39 0.06 -0.11 0.42 -0.36 0.00 0.00 175.35 175.76 3ciq s ILE 92 N 0.88 2.99 -0.19 5.43 1.01 -1.26 -1.74 121.20 128.32 3ciq s ILE 92 Ca 0.32 -0.64 -0.02 0.00 0.00 0.00 0.00 60.65 60.31 3ciq s ILE 92 Cb -0.16 -2.31 -0.00 0.00 0.01 0.00 0.00 42.46 39.99 3ciq s ILE 92 CO 0.14 0.48 -0.09 -0.69 0.00 0.00 0.00 174.94 174.78 3ciq s VAL 93 N 1.06 3.04 0.28 2.92 1.01 -0.67 -4.96 120.40 123.08 3ciq s VAL 93 Ca -0.00 -0.62 -0.29 0.00 0.00 0.00 0.00 61.98 61.07 3ciq s VAL 93 Cb -0.15 -2.34 -0.09 0.00 0.00 0.00 0.00 36.38 33.80 3ciq s VAL 93 CO -0.02 0.47 1.05 -0.54 0.00 0.00 0.00 175.10 176.06 3ciq s LYS 94 N 1.15 4.65 0.06 2.72 -0.14 -1.26 -1.79 119.74 125.13 3ciq s LYS 94 Ca 0.01 1.70 -0.25 0.00 -1.36 0.00 0.00 55.97 56.07 3ciq s LYS 94 Cb -0.14 -3.15 -0.06 0.00 -1.68 0.00 0.00 37.83 32.80 3ciq s LYS 94 CO -0.03 0.26 0.78 -0.46 -0.76 0.00 0.00 175.35 175.14 3ciq s TRP 95 N -1.22 3.75 -0.69 3.18 -0.00 -0.41 -4.90 118.94 118.65 3ciq s TRP 95 Ca 0.45 1.50 0.05 0.00 -0.00 0.00 0.00 56.10 58.10 3ciq s TRP 95 Cb -0.29 -2.83 0.27 0.00 -0.00 0.00 0.00 33.47 30.61 3ciq s TRP 95 CO 0.38 0.28 0.88 -0.40 -0.00 0.00 0.00 176.95 178.09 3ciq n ASP 96 N 2.74 4.24 0.00 5.86 5.75 -1.26 -4.72 116.55 129.15 3ciq n ASP 96 Ca -0.02 -3.48 0.00 0.00 -0.01 0.00 0.00 54.79 51.28 3ciq n ASP 96 Cb 0.50 -0.73 0.00 0.00 -1.03 0.00 0.00 41.12 39.86 3ciq n ASP 96 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63