#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jcc s ILE 1 N 0.00 5.05 -0.20 3.17 1.01 -1.26 -5.05 121.20 123.91 2jcc s ILE 1 Ca 0.00 1.41 -0.00 0.00 0.00 0.00 0.00 60.65 62.06 2jcc s ILE 1 Cb 0.00 -4.03 0.05 0.00 0.01 0.00 0.00 42.46 38.50 2jcc s ILE 1 CO 0.00 0.24 -0.05 -1.10 0.00 0.00 0.00 174.94 174.03 2jcc s GLN 2 N 0.93 1.46 -0.13 2.79 -0.21 -1.26 -4.44 119.66 118.80 2jcc s GLN 2 Ca 0.36 -0.74 0.00 0.00 0.02 0.00 0.00 55.36 55.00 2jcc s GLN 2 Cb -0.17 -2.32 -0.01 0.00 1.00 0.00 0.00 33.01 31.51 2jcc s GLN 2 CO 0.17 -0.53 -0.14 1.03 -2.12 0.00 0.00 175.29 173.70 2jcc s ARG 3 N 1.54 3.36 0.28 2.91 0.52 0.16 -4.96 118.95 122.76 2jcc s ARG 3 Ca -0.03 -0.70 -0.29 0.00 -0.52 0.00 0.00 55.73 54.19 2jcc s ARG 3 Cb -0.17 -2.61 -0.10 0.00 0.52 0.00 0.00 34.95 32.59 2jcc s ARG 3 CO -0.07 0.21 1.10 -0.08 0.02 0.00 0.00 175.30 176.48 2jcc s THR 4 N 0.35 3.48 0.37 0.02 -1.32 -1.26 -2.10 115.64 115.18 2jcc s THR 4 Ca -0.11 1.49 -0.26 0.00 -1.21 0.00 0.00 61.69 61.59 2jcc s THR 4 Cb -0.16 -3.95 -0.09 0.00 -1.51 0.00 0.00 72.50 66.79 2jcc s THR 4 CO 0.06 0.35 1.16 -2.16 -2.21 0.00 0.00 174.62 171.83 2jcc s PRO 5 N -1.42 4.21 0.05 7.08 0.04 -1.26 -4.36 135.00 139.33 2jcc s PRO 5 Ca 0.45 1.86 -0.18 0.00 0.04 0.00 0.00 61.00 63.17 2jcc s PRO 5 Cb -0.32 -2.81 -0.06 0.00 0.04 0.00 0.00 34.50 31.35 2jcc s PRO 5 CO 0.41 -0.19 0.51 0.15 0.04 0.00 0.00 177.00 177.92 2jcc s LYS 6 N -2.09 4.09 -0.06 4.56 1.02 -0.05 -4.93 119.74 122.28 2jcc s LYS 6 Ca 0.54 0.61 0.04 0.00 0.02 0.00 0.00 55.97 57.18 2jcc s LYS 6 Cb -0.31 -3.23 0.00 0.00 -0.52 0.00 0.00 37.83 33.77 2jcc s LYS 6 CO 0.40 0.66 -0.16 0.42 -0.92 0.00 0.00 175.35 175.75 2jcc s ILE 7 N -1.11 1.37 -0.07 2.17 1.01 -1.26 -2.05 121.20 121.26 2jcc s ILE 7 Ca 0.27 -0.65 0.00 0.00 0.00 0.00 0.00 60.65 60.27 2jcc s ILE 7 Cb -0.18 -1.20 0.02 0.00 0.01 0.00 0.00 42.46 41.11 2jcc s ILE 7 CO 0.17 0.40 -0.05 -1.10 0.00 0.00 0.00 174.94 174.36 2jcc s GLN 8 N 0.28 1.02 -0.18 2.79 -0.21 -0.93 -5.00 119.66 117.43 2jcc s GLN 8 Ca -0.09 -0.11 -0.01 0.00 0.02 0.00 0.00 55.36 55.18 2jcc s GLN 8 Cb -0.13 -1.11 0.00 0.00 1.00 0.00 0.00 33.01 32.77 2jcc s GLN 8 CO 0.03 -0.18 -0.14 0.08 -2.12 0.00 0.00 175.29 172.97 2jcc s VAL 9 N 1.39 2.68 0.38 1.09 1.01 -1.26 -0.78 120.40 124.92 2jcc s VAL 9 Ca -0.03 -0.74 -0.14 0.00 0.00 0.00 0.00 61.98 61.06 2jcc s VAL 9 Cb -0.13 -2.16 0.06 0.00 0.00 0.00 0.00 36.38 34.15 2jcc s VAL 9 CO -0.03 0.50 0.76 0.00 0.00 0.00 0.00 175.10 176.33 2jcc n TYR 10 N 4.41 -2.30 -4.38 5.22 4.11 -0.66 -4.53 117.16 119.03 2jcc n TYR 10 Ca -0.19 -1.78 -0.24 0.00 -0.00 0.00 0.00 57.90 55.68 2jcc n TYR 10 Cb 0.51 0.89 -0.09 0.00 -0.00 0.00 0.00 39.34 40.65 2jcc n TYR 10 CO 0.00 0.00 0.00 -1.54 -0.00 0.00 0.00 176.86 175.32 2jcc s SER 11 N -2.99 4.00 0.01 9.48 1.04 -1.26 -0.39 113.70 123.58 2jcc s SER 11 Ca 0.15 -0.81 -0.24 0.00 0.48 0.00 0.00 55.95 55.53 2jcc s SER 11 Cb -0.05 -0.54 -0.18 0.00 0.10 0.00 0.00 66.02 65.35 2jcc s SER 11 CO 0.11 0.05 1.31 -0.09 0.98 0.00 0.00 173.24 175.60 2jcc h ARG 12 N 2.33 0.15 -6.21 4.02 2.43 -1.39 -3.45 114.38 112.25 2jcc h ARG 12 Ca -0.43 -0.07 -0.55 0.00 -0.81 0.00 0.00 59.98 58.12 2jcc h ARG 12 Cb 1.24 0.00 -0.08 0.00 -0.42 0.00 0.00 29.97 30.71 2jcc h ARG 12 CO 0.58 0.58 -0.62 -1.01 -1.51 0.00 0.00 179.97 177.99 2jcc s HIS 13 N -4.33 2.80 -0.18 2.20 3.76 -1.26 -5.03 115.29 113.24 2jcc s HIS 13 Ca -0.15 -0.19 -0.37 0.00 -0.15 0.00 0.00 55.06 54.20 2jcc s HIS 13 Cb 0.03 -1.25 -0.13 0.00 1.11 0.00 0.00 32.58 32.33 2jcc s HIS 13 CO 0.71 0.59 1.84 -2.30 -0.85 0.00 0.00 174.74 174.72 2jcc n PRO 14 N -0.91 1.70 -1.97 8.40 -0.02 -1.26 -4.86 135.00 136.07 2jcc n PRO 14 Ca -0.07 0.62 -0.42 0.00 -2.02 0.00 0.00 63.50 61.61 2jcc n PRO 14 Cb 0.58 -2.40 -0.03 0.00 -0.02 0.00 0.00 33.50 31.63 2jcc n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2jcc s ALA 15 N 3.97 3.74 -0.04 3.55 0.00 -1.26 -5.01 121.76 126.71 2jcc s ALA 15 Ca 0.96 1.33 -0.00 0.00 0.00 0.00 0.00 51.96 54.25 2jcc s ALA 15 Cb -0.86 -3.60 0.03 0.00 0.00 0.00 0.00 23.12 18.68 2jcc s ALA 15 CO 0.58 -0.75 0.00 -1.21 0.00 0.00 0.00 175.76 174.38 2jcc s GLU 16 N 0.98 0.36 0.36 0.00 2.02 -1.26 -5.13 118.70 116.03 2jcc s GLU 16 Ca 0.68 0.09 -0.28 0.00 0.02 0.00 0.00 54.97 55.48 2jcc s GLU 16 Cb -0.43 -0.59 -0.11 0.00 0.10 0.00 0.00 34.13 33.10 2jcc s GLU 16 CO 0.32 -0.17 1.50 0.09 0.02 0.00 0.00 175.26 177.02 2jcc n ASN 17 N 4.38 3.80 0.00 -0.19 3.02 -1.26 -2.15 115.26 122.86 2jcc n ASN 17 Ca -0.21 1.22 0.00 0.00 -0.03 0.00 0.00 54.58 55.55 2jcc n ASN 17 Cb 0.50 -1.62 0.00 0.00 -0.61 0.00 0.00 39.78 38.06 2jcc n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2jcc n GLY 18 N 0.72 0.60 3.43 7.41 0.00 -0.33 -5.00 105.19 112.02 2jcc n GLY 18 Ca 0.02 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.71 2jcc n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2jcc s LYS 19 N -0.41 3.36 0.14 1.61 1.02 -0.92 -5.01 119.74 119.54 2jcc s LYS 19 Ca 0.00 -0.63 -0.32 0.00 0.02 0.00 0.00 55.97 55.04 2jcc s LYS 19 Cb 0.00 -2.69 -0.12 0.00 -0.52 0.00 0.00 37.83 34.50 2jcc s LYS 19 CO 0.00 0.29 1.76 0.45 -0.92 0.00 0.00 175.35 176.93 2jcc n SER 20 N 3.34 3.83 -1.81 2.83 2.88 -1.26 -4.21 113.62 119.22 2jcc n SER 20 Ca -0.18 1.03 -0.05 0.00 -1.33 0.00 0.00 58.87 58.34 2jcc n SER 20 Cb 0.53 -1.52 -0.01 0.00 -0.75 0.00 0.00 64.21 62.45 2jcc n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 2jcc n ASN 21 N 4.78 0.68 -4.17 -3.46 2.85 0.15 -5.00 115.26 111.10 2jcc n ASN 21 Ca 0.17 -1.43 -0.27 0.00 -0.11 0.00 0.00 54.58 52.94 2jcc n ASN 21 Cb 0.35 0.24 -0.16 0.00 1.24 0.00 0.00 39.78 41.44 2jcc n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 2jcc s PHE 22 N -1.96 1.87 -0.03 1.20 0.40 -1.26 -1.52 117.98 116.67 2jcc s PHE 22 Ca 0.05 -0.52 -0.17 0.00 -0.60 0.00 0.00 56.93 55.69 2jcc s PHE 22 Cb 0.00 -1.24 -0.05 0.00 0.51 0.00 0.00 43.02 42.24 2jcc s PHE 22 CO 0.04 -0.16 0.47 -1.17 0.70 0.00 0.00 175.22 175.09 2jcc s LEU 23 N -0.06 4.41 -0.00 -0.37 2.96 -0.39 -0.91 118.68 124.31 2jcc s LEU 23 Ca -0.02 0.97 0.05 0.00 -0.22 0.00 0.00 54.13 54.91 2jcc s LEU 23 Cb -0.11 -2.69 -0.02 0.00 0.50 0.00 0.00 46.19 43.87 2jcc s LEU 23 CO 0.02 0.19 -0.17 0.20 -1.32 0.00 0.00 176.35 175.27 2jcc s ASN 24 N -0.41 2.03 -0.21 3.68 0.01 0.48 -1.94 114.94 118.59 2jcc s ASN 24 Ca 0.26 -0.34 0.00 0.00 -0.71 0.00 0.00 52.86 52.06 2jcc s ASN 24 Cb -0.17 -0.21 0.05 0.00 0.41 0.00 0.00 41.25 41.33 2jcc s ASN 24 CO 0.13 0.19 -0.06 0.00 -1.51 0.00 0.00 177.10 175.86 2jcc s TYR 26 N 1.48 3.23 -0.17 0.00 5.04 0.04 -1.24 117.35 125.73 2jcc s TYR 26 Ca -0.03 -0.98 -0.07 0.00 -2.44 0.00 0.00 57.07 53.55 2jcc s TYR 26 Cb -0.17 -2.38 -0.04 0.00 0.35 0.00 0.00 41.96 39.71 2jcc s TYR 26 CO -0.07 -0.63 0.06 0.14 -1.34 0.00 0.00 175.55 173.71 2jcc s VAL 27 N 1.53 4.76 0.22 3.14 -7.23 -0.78 -2.18 120.40 119.86 2jcc s VAL 27 Ca 0.02 -0.05 -0.08 0.00 -1.81 0.00 0.00 61.98 60.06 2jcc s VAL 27 Cb -0.19 -3.13 -0.02 0.00 0.56 0.00 0.00 36.38 33.61 2jcc s VAL 27 CO 0.06 0.48 0.32 -0.94 -0.31 0.00 0.00 175.10 174.71 2jcc s SER 28 N 0.20 0.02 -0.30 4.85 1.04 -0.87 -0.60 113.70 118.04 2jcc s SER 28 Ca 0.04 -1.09 0.00 0.00 0.48 0.00 0.00 55.95 55.38 2jcc s SER 28 Cb -0.12 0.49 0.00 0.00 0.10 0.00 0.00 66.02 66.49 2jcc s SER 28 CO 0.01 -1.00 0.00 0.61 0.98 0.00 0.00 173.24 173.84 2jcc n GLY 29 N -0.32 0.50 3.95 7.32 0.00 -0.26 -0.87 105.19 115.51 2jcc n GLY 29 Ca -0.01 -0.15 -0.20 0.00 0.00 0.00 0.00 46.02 45.66 2jcc n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2jcc s PHE 30 N -1.74 3.22 -0.29 1.61 -0.12 -1.20 -4.51 117.98 114.94 2jcc s PHE 30 Ca 0.00 -0.14 -0.19 0.00 -0.05 0.00 0.00 56.93 56.55 2jcc s PHE 30 Cb 0.00 -1.74 0.16 0.00 -0.63 0.00 0.00 43.02 40.81 2jcc s PHE 30 CO 0.00 0.24 1.13 -1.58 -0.05 0.00 0.00 175.22 174.96 2jcc s HIS 31 N -2.11 -0.35 1.01 3.49 2.46 -0.89 -0.88 115.29 118.02 2jcc s HIS 31 Ca 0.39 0.74 -0.15 0.00 0.47 0.00 0.00 55.06 56.50 2jcc s HIS 31 Cb -0.09 0.29 0.20 0.00 -0.13 0.00 0.00 32.58 32.85 2jcc s HIS 31 CO 0.29 -0.17 1.19 -2.14 -2.47 0.00 0.00 174.74 171.44 2jcc s PRO 32 N 0.87 0.28 0.15 2.88 0.02 -1.26 -0.66 135.00 137.28 2jcc s PRO 32 Ca -0.04 -0.03 0.26 0.00 0.02 0.00 0.00 61.00 61.20 2jcc s PRO 32 Cb -0.04 -1.77 0.94 0.00 0.02 0.00 0.00 34.50 33.65 2jcc s PRO 32 CO -0.12 -2.71 1.79 -1.13 -0.33 0.00 0.00 177.00 174.50 2jcc n SER 33 N -4.06 0.52 -4.65 2.53 3.41 -1.26 -4.75 113.62 105.36 2jcc n SER 33 Ca 0.11 0.56 -0.43 0.00 -0.26 0.00 0.00 58.87 58.86 2jcc n SER 33 Cb 0.59 -0.70 -0.03 0.00 -0.26 0.00 0.00 64.21 63.82 2jcc n SER 33 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 2jcc s ASP 34 N -3.98 6.58 -0.10 4.04 2.15 -1.26 -4.97 116.67 119.13 2jcc s ASP 34 Ca 0.11 1.96 -0.10 0.00 0.43 0.00 0.00 52.55 54.94 2jcc s ASP 34 Cb 0.14 -2.53 0.03 0.00 -0.30 0.00 0.00 42.92 40.25 2jcc s ASP 34 CO 0.53 -1.04 0.29 -0.51 -0.17 0.00 0.00 175.17 174.28 2jcc s ILE 35 N 4.44 0.01 -0.16 4.11 2.07 -1.26 -4.61 121.20 125.80 2jcc s ILE 35 Ca 0.71 -0.06 -0.02 0.00 -1.41 0.00 0.00 60.65 59.86 2jcc s ILE 35 Cb -0.29 -0.43 -0.02 0.00 0.13 0.00 0.00 42.46 41.85 2jcc s ILE 35 CO 0.28 -0.03 -0.07 -1.61 -1.91 0.00 0.00 174.94 171.59 2jcc s GLU 36 N -0.02 3.53 -0.07 3.50 2.02 -0.22 -4.99 118.70 122.45 2jcc s GLU 36 Ca -0.02 -0.59 -0.03 0.00 0.02 0.00 0.00 54.97 54.35 2jcc s GLU 36 Cb -0.02 -2.83 0.04 0.00 0.10 0.00 0.00 34.13 31.42 2jcc s GLU 36 CO 0.01 0.17 0.13 0.08 0.02 0.00 0.00 175.26 175.67 2jcc s VAL 37 N 0.52 -0.22 -0.03 2.63 1.01 -1.26 -0.32 120.40 122.74 2jcc s VAL 37 Ca -0.05 0.38 0.07 0.00 0.00 0.00 0.00 61.98 62.37 2jcc s VAL 37 Cb -0.15 -0.25 -0.02 0.00 0.00 0.00 0.00 36.38 35.96 2jcc s VAL 37 CO 0.03 0.16 -0.23 -1.81 0.00 0.00 0.00 175.10 173.25 2jcc s ASP 38 N 2.25 2.75 -0.04 3.32 1.01 -0.13 -5.00 116.67 120.82 2jcc s ASP 38 Ca 0.04 -0.43 -0.16 0.00 0.71 0.00 0.00 52.55 52.71 2jcc s ASP 38 Cb -0.12 -0.40 -0.05 0.00 1.01 0.00 0.00 42.92 43.35 2jcc s ASP 38 CO -0.05 0.27 0.43 -0.76 0.21 0.00 0.00 175.17 175.27 2jcc s LEU 39 N -0.45 4.41 0.01 1.23 1.43 -1.26 -0.59 118.68 123.44 2jcc s LEU 39 Ca 0.06 0.90 0.08 0.00 -1.03 0.00 0.00 54.13 54.15 2jcc s LEU 39 Cb -0.10 -2.62 -0.02 0.00 0.03 0.00 0.00 46.19 43.48 2jcc s LEU 39 CO -0.00 0.22 -0.24 -0.76 0.23 0.00 0.00 176.35 175.80 2jcc s LEU 40 N -0.50 2.22 -0.21 1.79 1.43 0.15 -1.44 118.68 122.13 2jcc s LEU 40 Ca 0.24 -0.48 0.00 0.00 -1.03 0.00 0.00 54.13 52.86 2jcc s LEU 40 Cb -0.16 -1.36 0.05 0.00 0.03 0.00 0.00 46.19 44.75 2jcc s LEU 40 CO 0.12 0.30 -0.06 -0.75 0.23 0.00 0.00 176.35 176.19 2jcc s LYS 41 N -0.93 1.59 -1.44 1.70 2.20 -0.47 -1.59 119.74 120.80 2jcc s LYS 41 Ca 0.11 -0.79 -0.02 0.00 -0.36 0.00 0.00 55.97 54.91 2jcc s LYS 41 Cb -0.10 -2.37 0.02 0.00 -1.51 0.00 0.00 37.83 33.87 2jcc s LYS 41 CO 0.01 -0.52 0.45 0.09 -0.36 0.00 0.00 175.35 175.02 2jcc n ASN 42 N 4.76 -0.65 0.00 1.43 3.02 0.57 -2.21 115.26 122.17 2jcc n ASN 42 Ca -0.12 -1.01 0.00 0.00 -0.03 0.00 0.00 54.58 53.42 2jcc n ASN 42 Cb 0.46 -3.00 0.00 0.00 -0.61 0.00 0.00 39.78 36.63 2jcc n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2jcc n GLY 43 N -1.94 3.20 3.65 7.41 0.00 -1.26 -5.02 105.19 111.24 2jcc n GLY 43 Ca -0.27 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.45 2jcc n GLY 43 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2jcc s GLU 44 N -0.44 2.43 -0.04 1.61 -1.05 -0.94 -5.05 118.70 115.23 2jcc s GLU 44 Ca 0.00 -0.88 -0.30 0.00 -0.15 0.00 0.00 54.97 53.64 2jcc s GLU 44 Cb 0.00 -2.48 -0.05 0.00 -0.44 0.00 0.00 34.13 31.17 2jcc s GLU 44 CO 0.00 0.54 1.41 0.50 0.95 0.00 0.00 175.26 178.65 2jcc s ARG 45 N -2.22 4.26 0.05 -4.83 3.52 -1.26 -1.36 118.95 117.11 2jcc s ARG 45 Ca 0.24 1.93 -0.30 0.00 -0.13 0.00 0.00 55.73 57.47 2jcc s ARG 45 Cb -0.11 -3.68 -0.05 0.00 -1.56 0.00 0.00 34.95 29.55 2jcc s ARG 45 CO 0.16 -0.64 1.09 0.42 -0.81 0.00 0.00 175.30 175.53 2jcc s ILE 46 N 2.86 4.36 -0.04 4.11 1.01 -0.52 -4.94 121.20 128.03 2jcc s ILE 46 Ca 0.63 1.73 -0.16 0.00 0.00 0.00 0.00 60.65 62.86 2jcc s ILE 46 Cb -0.30 -4.11 -0.10 0.00 0.01 0.00 0.00 42.46 37.96 2jcc s ILE 46 CO 0.25 0.16 0.67 -0.33 0.00 0.00 0.00 174.94 175.69 2jcc h GLU 47 N 6.57 -0.41 -5.38 2.79 5.08 -1.95 -3.42 114.58 117.87 2jcc h GLU 47 Ca -0.42 0.03 -0.61 0.00 -1.00 0.00 0.00 59.36 57.36 2jcc h GLU 47 Cb 1.22 0.09 -0.06 0.00 0.50 0.00 0.00 28.75 30.50 2jcc h GLU 47 CO 0.77 -0.17 2.15 1.17 -1.00 0.00 0.00 179.01 181.93 2jcc n LYS 48 N -5.06 2.72 -4.13 2.33 4.81 -1.26 -4.89 118.16 112.67 2jcc n LYS 48 Ca -0.07 -2.91 -0.26 0.00 -0.87 0.00 0.00 58.31 54.20 2jcc n LYS 48 Cb 0.22 -3.47 -0.17 0.00 0.02 0.00 0.00 35.03 31.63 2jcc n LYS 48 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 2jcc s VAL 49 N 5.46 1.05 0.21 3.15 1.01 -1.26 -4.69 120.40 125.32 2jcc s VAL 49 Ca 0.56 -0.34 0.09 0.00 0.00 0.00 0.00 61.98 62.28 2jcc s VAL 49 Cb 0.05 -1.03 -0.04 0.00 0.00 0.00 0.00 36.38 35.37 2jcc s VAL 49 CO 0.06 0.36 -0.04 -1.61 0.00 0.00 0.00 175.10 173.88 2jcc s GLU 50 N 1.34 2.23 0.22 2.72 2.02 -0.86 -4.96 118.70 121.42 2jcc s GLU 50 Ca -0.02 -1.30 0.03 0.00 0.02 0.00 0.00 54.97 53.71 2jcc s GLU 50 Cb -0.14 -2.20 -0.05 0.00 0.10 0.00 0.00 34.13 31.84 2jcc s GLU 50 CO -0.04 0.41 0.00 -3.38 0.02 0.00 0.00 175.26 172.27 2jcc s HIS 51 N -1.97 1.51 0.72 1.61 -3.43 -1.26 -1.75 115.29 110.72 2jcc s HIS 51 Ca 0.28 -0.95 -0.08 0.00 -0.80 0.00 0.00 55.06 53.51 2jcc s HIS 51 Cb -0.08 -0.88 0.06 0.00 -1.43 0.00 0.00 32.58 30.26 2jcc s HIS 51 CO 0.18 -0.08 1.04 -1.54 -2.00 0.00 0.00 174.74 172.34 2jcc s SER 52 N -3.29 4.82 -0.08 7.38 1.04 -0.79 -4.98 113.70 117.81 2jcc s SER 52 Ca 0.28 0.55 -0.30 0.00 0.48 0.00 0.00 55.95 56.97 2jcc s SER 52 Cb 0.06 -1.20 -0.02 0.00 0.10 0.00 0.00 66.02 64.96 2jcc s SER 52 CO 0.08 -1.62 1.04 -1.81 0.98 0.00 0.00 173.24 171.92 2jcc s ASP 53 N -4.51 7.22 0.01 7.02 1.01 -1.26 -4.76 116.67 121.40 2jcc s ASP 53 Ca 0.60 1.61 -0.34 0.00 0.71 0.00 0.00 52.55 55.13 2jcc s ASP 53 Cb -0.11 -2.56 -0.17 0.00 1.01 0.00 0.00 42.92 41.09 2jcc s ASP 53 CO 0.46 -0.45 0.90 -0.11 0.21 0.00 0.00 175.17 176.18 2jcc n LEU 54 N 4.88 -0.05 -4.01 1.23 7.94 -1.26 -4.97 117.00 120.76 2jcc n LEU 54 Ca 0.09 1.00 -0.13 0.00 -1.11 0.00 0.00 56.01 55.86 2jcc n LEU 54 Cb 0.48 -0.79 -0.02 0.00 0.53 0.00 0.00 43.42 43.62 2jcc n LEU 54 CO 0.53 -1.68 0.24 -0.55 -1.11 0.00 0.00 177.39 174.82 2jcc s SER 55 N -0.03 0.64 0.25 1.96 0.15 -1.24 -5.08 113.70 110.35 2jcc s SER 55 Ca 0.77 -1.37 -0.13 0.00 0.70 0.00 0.00 55.95 55.92 2jcc s SER 55 Cb -1.08 0.71 -0.00 0.00 -1.71 0.00 0.00 66.02 63.93 2jcc s SER 55 CO 0.49 -1.39 0.49 0.72 1.20 0.00 0.00 173.24 174.75 2jcc s PHE 56 N -2.91 0.34 0.54 3.44 -0.71 -1.26 -2.45 117.98 114.96 2jcc s PHE 56 Ca 0.26 -0.71 0.07 0.00 -1.04 0.00 0.00 56.93 55.51 2jcc s PHE 56 Cb -0.02 0.22 0.06 0.00 -1.21 0.00 0.00 43.02 42.07 2jcc s PHE 56 CO 0.17 -1.01 0.74 -1.12 -1.34 0.00 0.00 175.22 172.67 2jcc s SER 57 N -3.02 5.21 0.29 1.98 0.01 -0.09 -4.96 113.70 113.12 2jcc s SER 57 Ca 0.22 -0.53 0.03 0.00 1.31 0.00 0.00 55.95 56.97 2jcc s SER 57 Cb -0.01 -0.21 0.68 0.00 0.21 0.00 0.00 66.02 66.69 2jcc s SER 57 CO 0.09 -1.19 1.72 0.11 0.41 0.00 0.00 173.24 174.38 2jcc h LYS 58 N 0.22 0.48 0.00 12.44 1.79 -2.03 0.26 116.57 129.74 2jcc h LYS 58 Ca -0.36 -0.03 0.00 0.00 -2.18 0.00 0.00 60.65 58.08 2jcc h LYS 58 Cb 1.28 -0.11 0.00 0.00 -1.58 0.00 0.00 32.23 31.83 2jcc h LYS 58 CO 0.43 0.32 0.00 -0.40 -1.08 0.00 0.00 179.45 178.72 2jcc n ASP 59 N -4.97 0.00 0.00 0.86 5.75 -1.26 -4.86 116.55 112.07 2jcc n ASP 59 Ca 0.21 -1.62 0.00 0.00 -0.01 0.00 0.00 54.79 53.37 2jcc n ASP 59 Cb 0.59 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.68 2jcc n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 2jcc n TRP 60 N -0.59 0.00 -2.79 2.11 7.02 0.92 -5.02 117.44 119.10 2jcc n TRP 60 Ca 0.04 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.17 2jcc n TRP 60 Cb 0.02 -0.10 -0.07 0.00 -2.42 0.00 0.00 31.31 28.75 2jcc n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 2jcc s SER 61 N -3.15 7.06 0.49 -0.99 1.04 -1.26 -4.69 113.70 112.21 2jcc s SER 61 Ca 0.00 1.76 -0.09 0.00 0.48 0.00 0.00 55.95 58.11 2jcc s SER 61 Cb 0.00 -2.56 -0.05 0.00 0.10 0.00 0.00 66.02 63.52 2jcc s SER 61 CO 0.00 -0.27 0.85 -0.36 0.98 0.00 0.00 173.24 174.44 2jcc s PHE 62 N -1.94 3.54 -0.04 5.02 0.08 -0.06 -0.91 117.98 123.66 2jcc s PHE 62 Ca 0.58 1.02 -0.10 0.00 0.12 0.00 0.00 56.93 58.54 2jcc s PHE 62 Cb -0.13 -2.46 0.02 0.00 -0.57 0.00 0.00 43.02 39.87 2jcc s PHE 62 CO 0.18 -0.32 0.24 1.52 -0.10 0.00 0.00 175.22 176.74 2jcc s TYR 63 N -2.72 -0.16 0.02 0.36 -0.85 -1.03 -1.11 117.35 111.87 2jcc s TYR 63 Ca 0.51 0.32 -0.02 0.00 -0.52 0.00 0.00 57.07 57.36 2jcc s TYR 63 Cb -0.10 0.06 -0.02 0.00 0.38 0.00 0.00 41.96 42.27 2jcc s TYR 63 CO 0.42 -0.26 0.01 -0.51 -1.52 0.00 0.00 175.55 173.69 2jcc s LEU 64 N -0.76 2.13 -0.31 -3.49 1.43 0.23 -3.71 118.68 114.21 2jcc s LEU 64 Ca -0.08 -0.52 -0.02 0.00 -1.03 0.00 0.00 54.13 52.47 2jcc s LEU 64 Cb -0.05 0.24 0.05 0.00 0.03 0.00 0.00 46.19 46.46 2jcc s LEU 64 CO 0.02 -0.37 0.02 -0.22 0.23 0.00 0.00 176.35 176.03 2jcc s LEU 65 N -1.69 3.98 0.02 1.79 2.96 -1.26 -1.87 118.68 122.61 2jcc s LEU 65 Ca -0.12 -1.27 -0.14 0.00 -0.22 0.00 0.00 54.13 52.37 2jcc s LEU 65 Cb -0.07 -1.73 -0.06 0.00 0.50 0.00 0.00 46.19 44.83 2jcc s LEU 65 CO -0.02 -0.28 0.42 -0.31 -1.32 0.00 0.00 176.35 174.84 2jcc s TYR 66 N 1.27 3.71 0.03 5.38 1.51 -0.37 -1.88 117.35 127.00 2jcc s TYR 66 Ca -0.04 0.98 -0.27 0.00 -1.01 0.00 0.00 57.07 56.73 2jcc s TYR 66 Cb -0.20 -2.28 0.07 0.00 -0.11 0.00 0.00 41.96 39.44 2jcc s TYR 66 CO -0.01 0.62 0.62 1.52 -1.11 0.00 0.00 175.55 177.19 2jcc s TYR 67 N -1.14 -0.57 -0.16 2.71 1.13 -0.72 0.27 117.35 118.88 2jcc s TYR 67 Ca 0.26 0.75 -0.27 0.00 -1.41 0.00 0.00 57.07 56.39 2jcc s TYR 67 Cb -0.16 0.44 0.07 0.00 -1.10 0.00 0.00 41.96 41.20 2jcc s TYR 67 CO 0.14 -0.68 0.69 -0.08 -2.51 0.00 0.00 175.55 173.11 2jcc s THR 68 N -2.19 0.00 0.21 -3.49 -1.32 -0.82 -2.03 115.64 106.00 2jcc s THR 68 Ca -0.06 -0.01 -0.31 0.00 -1.21 0.00 0.00 61.69 60.10 2jcc s THR 68 Cb -0.01 -0.98 -0.10 0.00 -1.51 0.00 0.00 72.50 69.90 2jcc s THR 68 CO 0.01 -0.00 1.51 -0.70 -2.21 0.00 0.00 174.62 173.22 2jcc s GLU 69 N -0.37 4.23 0.06 7.08 2.12 -1.26 -1.26 118.70 129.30 2jcc s GLU 69 Ca -0.05 2.34 -0.09 0.00 0.36 0.00 0.00 54.97 57.53 2jcc s GLU 69 Cb -0.03 -3.13 0.00 0.00 0.26 0.00 0.00 34.13 31.24 2jcc s GLU 69 CO 0.05 -0.52 0.20 -0.59 -0.54 0.00 0.00 175.26 173.86 2jcc s PHE 70 N 0.54 0.09 -0.38 5.30 -0.71 -0.58 -4.88 117.98 117.36 2jcc s PHE 70 Ca 0.65 -0.40 -0.01 0.00 -1.04 0.00 0.00 56.93 56.12 2jcc s PHE 70 Cb -0.43 -0.03 0.10 0.00 -1.21 0.00 0.00 43.02 41.44 2jcc s PHE 70 CO 0.38 -0.49 0.14 0.99 -1.34 0.00 0.00 175.22 174.90 2jcc s THR 71 N -3.15 3.04 0.51 -4.49 2.01 -1.26 0.31 115.64 112.61 2jcc s THR 71 Ca -0.01 -1.99 -0.22 0.00 0.31 0.00 0.00 61.69 59.78 2jcc s THR 71 Cb 0.02 -3.05 -0.07 0.00 0.01 0.00 0.00 72.50 69.40 2jcc s THR 71 CO -0.07 -0.57 1.18 -0.81 -0.69 0.00 0.00 174.62 173.66 2jcc n PRO 72 N 4.53 1.49 -4.36 4.92 -0.04 -1.26 -4.82 135.00 135.47 2jcc n PRO 72 Ca -0.03 0.55 -0.22 0.00 -0.04 0.00 0.00 63.50 63.76 2jcc n PRO 72 Cb 0.42 -2.34 -0.08 0.00 -0.04 0.00 0.00 33.50 31.46 2jcc n PRO 72 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 2jcc n THR 73 N -0.93 0.00 -0.09 0.52 -2.24 -1.26 -1.19 114.28 109.09 2jcc n THR 73 Ca 0.10 -2.50 -0.12 0.00 -2.27 0.00 0.00 64.05 59.27 2jcc n THR 73 Cb 0.43 1.14 -0.04 0.00 -2.10 0.00 0.00 70.33 69.76 2jcc n THR 73 CO 0.00 0.00 0.00 -0.08 -0.57 0.00 0.00 175.07 174.42 2jcc h GLU 74 N 0.00 0.49 -0.06 -0.78 4.81 -1.98 -3.38 114.58 113.67 2jcc h GLU 74 Ca -0.27 -0.18 0.00 0.00 -0.13 0.00 0.00 59.36 58.78 2jcc h GLU 74 Cb 1.24 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 30.59 2jcc h GLU 74 CO 0.40 0.70 0.00 1.63 -0.73 0.00 0.00 179.01 181.02 2jcc n LYS 75 N -4.55 1.67 -3.67 1.92 5.02 -1.26 -4.96 118.16 112.33 2jcc n LYS 75 Ca -0.04 -1.67 -0.36 0.00 -2.02 0.00 0.00 58.31 54.23 2jcc n LYS 75 Cb 0.29 -1.36 -0.08 0.00 -0.02 0.00 0.00 35.03 33.86 2jcc n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 2jcc s ASP 76 N -1.51 6.25 0.09 4.39 1.01 -1.26 -5.09 116.67 120.54 2jcc s ASP 76 Ca 0.23 0.28 -0.08 0.00 0.71 0.00 0.00 52.55 53.69 2jcc s ASP 76 Cb 0.16 -2.12 -0.06 0.00 1.01 0.00 0.00 42.92 41.92 2jcc s ASP 76 CO 0.24 0.13 0.37 -1.61 0.21 0.00 0.00 175.17 174.51 2jcc s GLU 77 N 0.53 3.68 0.02 8.23 2.02 -1.26 -4.79 118.70 127.13 2jcc s GLU 77 Ca 0.10 0.05 0.03 0.00 0.02 0.00 0.00 54.97 55.16 2jcc s GLU 77 Cb -0.12 -2.96 -0.01 0.00 0.10 0.00 0.00 34.13 31.14 2jcc s GLU 77 CO 0.01 0.54 -0.09 0.71 0.02 0.00 0.00 175.26 176.45 2jcc s TYR 78 N -1.47 0.76 0.14 1.61 1.51 -1.26 -0.31 117.35 118.33 2jcc s TYR 78 Ca 0.35 -0.26 -0.10 0.00 -1.01 0.00 0.00 57.07 56.05 2jcc s TYR 78 Cb -0.13 -0.47 -0.00 0.00 -0.11 0.00 0.00 41.96 41.25 2jcc s TYR 78 CO 0.20 -0.02 0.28 0.00 -1.11 0.00 0.00 175.55 174.90 2jcc s ALA 79 N -0.61 -0.15 -0.28 3.71 0.00 -0.62 -1.00 121.76 122.81 2jcc s ALA 79 Ca -0.01 -0.74 -0.05 0.00 0.00 0.00 0.00 51.96 51.17 2jcc s ALA 79 Cb -0.06 0.76 0.02 0.00 0.00 0.00 0.00 23.12 23.84 2jcc s ALA 79 CO 0.00 -0.62 0.02 0.00 0.00 0.00 0.00 175.76 175.16 2jcc s ARG 81 N 1.42 4.15 -0.01 0.00 3.52 0.24 -1.39 118.95 126.89 2jcc s ARG 81 Ca 0.01 0.17 0.01 0.00 -0.13 0.00 0.00 55.73 55.80 2jcc s ARG 81 Cb -0.17 -3.38 0.00 0.00 -1.56 0.00 0.00 34.95 29.84 2jcc s ARG 81 CO -0.00 0.34 -0.05 0.08 -0.81 0.00 0.00 175.30 174.86 2jcc s VAL 82 N 0.14 0.41 -0.00 7.11 1.01 -0.21 -0.96 120.40 127.90 2jcc s VAL 82 Ca 0.19 -0.18 0.03 0.00 0.00 0.00 0.00 61.98 62.01 2jcc s VAL 82 Cb -0.14 -0.37 -0.01 0.00 0.00 0.00 0.00 36.38 35.86 2jcc s VAL 82 CO 0.06 0.13 -0.10 0.21 0.00 0.00 0.00 175.10 175.41 2jcc s ASN 83 N 0.11 1.16 0.21 3.32 3.04 0.56 -1.33 114.94 122.00 2jcc s ASN 83 Ca -0.01 -0.19 -0.09 0.00 0.04 0.00 0.00 52.86 52.61 2jcc s ASN 83 Cb -0.05 -0.12 -0.01 0.00 -1.54 0.00 0.00 41.25 39.53 2jcc s ASN 83 CO -0.00 0.11 0.34 -2.28 -3.04 0.00 0.00 177.10 172.23 2jcc s HIS 84 N -0.27 0.54 0.29 0.43 5.65 -1.26 -1.05 115.29 119.61 2jcc s HIS 84 Ca 0.03 -0.87 0.02 0.00 0.25 0.00 0.00 55.06 54.49 2jcc s HIS 84 Cb -0.04 -0.05 0.45 0.00 -1.18 0.00 0.00 32.58 31.75 2jcc s HIS 84 CO -0.00 -0.83 1.77 -0.39 -0.65 0.00 0.00 174.74 174.64 2jcc h VAL 85 N 2.43 1.24 -0.14 0.89 -1.51 -1.94 -2.89 116.25 114.33 2jcc h VAL 85 Ca -0.30 -1.09 -0.05 0.00 -1.23 0.00 0.00 66.70 64.04 2jcc h VAL 85 Cb 1.24 1.15 -0.01 0.00 -2.13 0.00 0.00 31.29 31.54 2jcc h VAL 85 CO 0.43 0.36 -0.12 0.71 -1.23 0.00 0.00 177.57 177.72 2jcc h THR 86 N 0.51 1.17 -3.58 7.19 1.35 -1.93 -3.42 112.91 114.19 2jcc h THR 86 Ca 0.09 -0.73 -0.63 0.00 -0.55 0.00 0.00 66.41 64.59 2jcc h THR 86 Cb 0.54 1.20 -0.13 0.00 -1.73 0.00 0.00 68.15 68.02 2jcc h THR 86 CO 0.03 0.23 0.01 -0.76 -0.25 0.00 0.00 175.52 174.78 2jcc s LEU 87 N -8.78 4.15 0.50 3.87 1.43 -1.09 -4.96 118.68 113.79 2jcc s LEU 87 Ca -0.05 0.34 0.19 0.00 -1.03 0.00 0.00 54.13 53.58 2jcc s LEU 87 Cb 0.16 -2.67 1.27 0.00 0.03 0.00 0.00 46.19 44.97 2jcc s LEU 87 CO 0.73 -0.39 2.08 -1.28 0.23 0.00 0.00 176.35 177.73 2jcc h SER 88 N 8.19 0.00 -4.80 2.29 0.87 -1.83 -3.41 113.55 114.85 2jcc h SER 88 Ca -0.28 0.00 -0.24 0.00 -1.23 0.00 0.00 61.79 60.04 2jcc h SER 88 Cb 1.13 0.00 -0.20 0.00 -0.44 0.00 0.00 62.40 62.89 2jcc h SER 88 CO 0.75 0.10 -0.72 -1.10 -0.53 0.00 0.00 176.83 175.33 2jcc s GLN 89 N -4.66 0.53 -0.06 2.24 -0.21 -1.26 -5.11 119.66 111.13 2jcc s GLN 89 Ca -0.04 -0.82 -0.30 0.00 0.02 0.00 0.00 55.36 54.22 2jcc s GLN 89 Cb 0.15 -0.19 -0.08 0.00 1.00 0.00 0.00 33.01 33.90 2jcc s GLN 89 CO 0.65 0.02 2.06 -0.35 -2.12 0.00 0.00 175.29 175.55 2jcc n PRO 90 N 1.25 2.53 -2.58 2.91 -0.04 -1.26 -4.93 135.00 132.88 2jcc n PRO 90 Ca -0.21 0.86 -0.42 0.00 -0.04 0.00 0.00 63.50 63.69 2jcc n PRO 90 Cb 0.56 -3.08 -0.03 0.00 -0.04 0.00 0.00 33.50 30.91 2jcc n PRO 90 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 2jcc s LYS 91 N 5.13 4.52 -0.15 0.54 2.20 -0.44 -4.81 119.74 126.73 2jcc s LYS 91 Ca 0.93 1.59 -0.03 0.00 -0.36 0.00 0.00 55.97 58.10 2jcc s LYS 91 Cb -0.41 -3.39 -0.03 0.00 -1.51 0.00 0.00 37.83 32.49 2jcc s LYS 91 CO 0.40 -0.10 -0.05 0.42 -0.36 0.00 0.00 175.35 175.66 2jcc s ILE 92 N 0.85 3.76 -0.17 5.43 1.01 -1.26 -1.05 121.20 129.77 2jcc s ILE 92 Ca 0.54 -0.40 0.01 0.00 0.00 0.00 0.00 60.65 60.80 2jcc s ILE 92 Cb -0.25 -2.64 0.02 0.00 0.01 0.00 0.00 42.46 39.60 2jcc s ILE 92 CO 0.29 0.50 -0.17 -0.69 0.00 0.00 0.00 174.94 174.87 2jcc s VAL 93 N 0.39 1.88 0.55 2.92 1.01 -0.48 -4.99 120.40 121.67 2jcc s VAL 93 Ca -0.05 -0.86 -0.19 0.00 0.00 0.00 0.00 61.98 60.88 2jcc s VAL 93 Cb -0.14 -1.74 -0.06 0.00 0.00 0.00 0.00 36.38 34.44 2jcc s VAL 93 CO 0.03 0.48 1.12 -0.54 0.00 0.00 0.00 175.10 176.19 2jcc s LYS 94 N 1.36 3.33 -0.15 2.72 1.02 -1.26 -0.78 119.74 125.98 2jcc s LYS 94 Ca 0.04 1.59 -0.25 0.00 0.02 0.00 0.00 55.97 57.37 2jcc s LYS 94 Cb -0.13 -2.00 -0.02 0.00 -0.52 0.00 0.00 37.83 35.15 2jcc s LYS 94 CO -0.12 -0.86 0.81 -0.46 -0.92 0.00 0.00 175.35 173.80 2jcc s TRP 95 N -1.82 3.45 -0.42 3.18 -0.00 -0.17 -4.86 118.94 118.30 2jcc s TRP 95 Ca 0.72 1.26 0.04 0.00 -0.00 0.00 0.00 56.10 58.11 2jcc s TRP 95 Cb -0.23 -2.98 0.11 0.00 -0.00 0.00 0.00 33.47 30.38 2jcc s TRP 95 CO 0.28 -0.18 0.15 0.34 -0.00 0.00 0.00 176.95 177.54 2jcc s ASP 96 N 1.10 4.46 0.58 5.86 -1.08 -1.26 -4.83 116.67 121.50 2jcc s ASP 96 Ca 0.38 -2.52 0.27 0.00 -0.52 0.00 0.00 52.55 50.16 2jcc s ASP 96 Cb -0.17 -1.55 1.71 0.00 -1.46 0.00 0.00 42.92 41.45 2jcc s ASP 96 CO 0.14 -0.31 2.22 0.08 0.52 0.00 0.00 175.17 177.82 2jcc h ARG 97 N 7.11 0.00 -0.01 4.34 0.11 -1.96 -2.16 114.38 121.81 2jcc h ARG 97 Ca -0.06 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.02 2jcc h ARG 97 Cb 0.96 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.04 2jcc h ARG 97 CO 0.59 0.00 -0.08 -0.25 0.10 0.00 0.00 179.97 180.33 2jcc n ASP 98 N -3.96 1.23 0.00 0.08 8.00 -1.26 -4.94 116.55 115.70 2jcc n ASP 98 Ca -0.02 -1.25 0.00 0.00 0.71 0.00 0.00 54.79 54.23 2jcc n ASP 98 Cb 0.12 0.03 0.00 0.00 -0.02 0.00 0.00 41.12 41.25 2jcc n ASP 98 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61