#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 5.18 -0.08 1.12 -1.09 -1.26 -5.09 121.20 119.98 2jcc s ILE 1 Ca 0.00 0.12 0.04 0.00 -2.23 0.00 0.00 60.65 58.58 2jcc s ILE 1 Cb 0.00 -3.42 -0.00 0.00 -1.58 0.00 0.00 42.46 37.46 2jcc s ILE 1 CO 0.00 0.34 -0.22 -1.10 -1.23 0.00 0.00 174.94 172.73 2jcc s GLN 2 N 1.17 2.64 -0.05 2.79 -0.21 -1.26 -4.45 119.66 120.29 2jcc s GLN 2 Ca 0.07 -0.80 0.00 0.00 0.02 0.00 0.00 55.36 54.65 2jcc s GLN 2 Cb -0.14 -2.08 0.02 0.00 1.00 0.00 0.00 33.01 31.82 2jcc s GLN 2 CO 0.05 0.21 -0.02 1.03 -2.12 0.00 0.00 175.29 174.45 2jcc s ARG 3 N 0.23 0.64 0.35 2.91 0.52 -0.43 -4.95 118.95 118.23 2jcc s ARG 3 Ca -0.13 0.01 -0.27 0.00 -0.52 0.00 0.00 55.73 54.82 2jcc s ARG 3 Cb -0.16 -0.81 -0.09 0.00 0.52 0.00 0.00 34.95 34.40 2jcc s ARG 3 CO 0.06 -0.17 1.16 -0.08 0.02 0.00 0.00 175.30 176.29 2jcc s THR 4 N 1.32 3.22 0.48 0.02 -1.32 -1.26 -1.84 115.64 116.25 2jcc s THR 4 Ca -0.05 1.11 -0.21 0.00 -1.21 0.00 0.00 61.69 61.33 2jcc s THR 4 Cb -0.13 -3.66 -0.08 0.00 -1.51 0.00 0.00 72.50 67.12 2jcc s THR 4 CO -0.02 0.18 1.05 -2.16 -2.21 0.00 0.00 174.62 171.46 2jcc s PRO 5 N -1.98 3.79 -0.18 7.08 0.04 -1.26 -4.44 135.00 138.06 2jcc s PRO 5 Ca 0.52 1.42 -0.13 0.00 0.04 0.00 0.00 61.00 62.85 2jcc s PRO 5 Cb -0.32 -2.15 -0.05 0.00 0.04 0.00 0.00 34.50 32.03 2jcc s PRO 5 CO 0.41 -0.45 0.25 0.15 0.04 0.00 0.00 177.00 177.40 2jcc s LYS 6 N -3.14 4.22 -0.10 4.56 1.02 -0.48 -4.95 119.74 120.88 2jcc s LYS 6 Ca 0.67 -0.00 0.03 0.00 0.02 0.00 0.00 55.97 56.69 2jcc s LYS 6 Cb -0.18 -3.44 -0.01 0.00 -0.52 0.00 0.00 37.83 33.68 2jcc s LYS 6 CO 0.22 0.22 -0.21 0.42 -0.92 0.00 0.00 175.35 175.08 2jcc s ILE 7 N 0.54 2.36 -0.07 2.17 1.01 -1.26 -1.69 121.20 124.27 2jcc s ILE 7 Ca 0.14 -0.92 -0.00 0.00 0.00 0.00 0.00 60.65 59.86 2jcc s ILE 7 Cb -0.13 -1.92 0.02 0.00 0.01 0.00 0.00 42.46 40.45 2jcc s ILE 7 CO 0.03 0.56 -0.03 -1.10 0.00 0.00 0.00 174.94 174.39 2jcc s GLN 8 N 0.17 0.86 -0.10 2.79 -0.21 -0.70 -4.99 119.66 117.49 2jcc s GLN 8 Ca -0.12 -0.05 0.02 0.00 0.02 0.00 0.00 55.36 55.23 2jcc s GLN 8 Cb -0.16 -1.01 -0.02 0.00 1.00 0.00 0.00 33.01 32.82 2jcc s GLN 8 CO 0.07 -0.20 -0.15 0.54 -2.12 0.00 0.00 175.29 173.43 2jcc s VAL 9 N 1.46 2.91 0.14 1.09 0.11 -1.26 -0.82 120.40 124.03 2jcc s VAL 9 Ca -0.02 -0.74 -0.24 0.00 -2.93 0.00 0.00 61.98 58.05 2jcc s VAL 9 Cb -0.13 -2.18 0.08 0.00 -1.53 0.00 0.00 36.38 32.62 2jcc s VAL 9 CO -0.03 0.55 1.08 -0.72 -3.33 0.00 0.00 175.10 172.65 2jcc s TYR 10 N 0.02 0.03 0.07 1.54 1.13 -0.92 -4.61 117.35 114.60 2jcc s TYR 10 Ca -0.05 -0.36 0.09 0.00 -1.41 0.00 0.00 57.07 55.34 2jcc s TYR 10 Cb -0.14 0.66 -0.03 0.00 -1.10 0.00 0.00 41.96 41.35 2jcc s TYR 10 CO 0.04 -0.78 -0.23 -1.54 -2.51 0.00 0.00 175.55 170.54 2jcc s SER 11 N -3.37 2.76 0.13 -0.18 1.04 -1.26 -0.08 113.70 112.74 2jcc s SER 11 Ca 0.21 -0.61 -0.30 0.00 0.48 0.00 0.00 55.95 55.73 2jcc s SER 11 Cb -0.02 -0.21 -0.07 0.00 0.10 0.00 0.00 66.02 65.83 2jcc s SER 11 CO 0.03 0.16 1.57 -0.09 0.98 0.00 0.00 173.24 175.90 2jcc h ARG 12 N 4.49 -0.49 -6.25 4.02 2.43 -1.53 -3.43 114.38 113.64 2jcc h ARG 12 Ca -0.46 0.03 -0.56 0.00 -0.81 0.00 0.00 59.98 58.19 2jcc h ARG 12 Cb 1.16 0.11 -0.09 0.00 -0.42 0.00 0.00 29.97 30.73 2jcc h ARG 12 CO 0.42 -0.33 -0.63 -1.01 -1.51 0.00 0.00 179.97 176.92 2jcc s HIS 13 N -5.84 2.83 0.02 2.20 3.76 -1.26 -5.05 115.29 111.93 2jcc s HIS 13 Ca -0.15 -0.17 -0.36 0.00 -0.15 0.00 0.00 55.06 54.23 2jcc s HIS 13 Cb 0.09 -1.29 -0.15 0.00 1.11 0.00 0.00 32.58 32.34 2jcc s HIS 13 CO 0.64 0.57 1.59 -2.30 -0.85 0.00 0.00 174.74 174.39 2jcc n PRO 14 N -0.70 1.68 -2.42 8.40 -0.02 -1.26 -4.90 135.00 135.78 2jcc n PRO 14 Ca -0.08 0.61 -0.40 0.00 -2.02 0.00 0.00 63.50 61.62 2jcc n PRO 14 Cb 0.57 -2.34 -0.04 0.00 -0.02 0.00 0.00 33.50 31.68 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 1.83 3.36 -0.07 3.55 0.00 -1.26 -5.03 121.76 124.14 2jcc s ALA 15 Ca 0.86 0.93 -0.03 0.00 0.00 0.00 0.00 51.96 53.73 2jcc s ALA 15 Cb -0.83 -3.35 0.04 0.00 0.00 0.00 0.00 23.12 18.98 2jcc s ALA 15 CO 0.48 -0.27 0.13 -1.21 0.00 0.00 0.00 175.76 174.89 2jcc s GLU 16 N -1.68 0.00 0.19 0.00 2.02 -1.26 -5.11 118.70 112.86 2jcc s GLU 16 Ca 0.48 0.50 -0.33 0.00 0.02 0.00 0.00 54.97 55.64 2jcc s GLU 16 Cb -0.32 -0.34 -0.14 0.00 0.10 0.00 0.00 34.13 33.43 2jcc s GLU 16 CO 0.41 -0.31 1.39 0.09 0.02 0.00 0.00 175.26 176.86 2jcc n ASN 17 N 5.26 2.43 0.00 -0.19 3.02 -1.26 -1.13 115.26 123.38 2jcc n ASN 17 Ca -0.05 1.13 0.00 0.00 -0.03 0.00 0.00 54.58 55.62 2jcc n ASN 17 Cb 0.50 -1.36 0.00 0.00 -0.61 0.00 0.00 39.78 38.31 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 2.45 0.75 3.26 7.41 0.00 -0.27 -5.00 105.19 113.80 2jcc n GLY 18 Ca 0.14 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.07 3.20 0.33 1.61 1.02 -0.29 -4.99 119.74 120.56 2jcc s LYS 19 Ca 0.00 -0.76 -0.28 0.00 0.02 0.00 0.00 55.97 54.94 2jcc s LYS 19 Cb 0.00 -2.59 -0.10 0.00 -0.52 0.00 0.00 37.83 34.62 2jcc s LYS 19 CO 0.00 0.04 1.28 -1.54 -0.92 0.00 0.00 175.35 174.21 2jcc s SER 20 N 0.75 6.78 0.02 2.83 1.04 -1.26 -4.14 113.70 119.72 2jcc s SER 20 Ca -0.07 2.62 0.00 0.00 0.48 0.00 0.00 55.95 58.99 2jcc s SER 20 Cb -0.16 -2.64 -0.00 0.00 0.10 0.00 0.00 66.02 63.32 2jcc s SER 20 CO 0.01 -0.52 0.02 -3.20 0.98 0.00 0.00 173.24 170.53 2jcc n ASN 21 N 0.76 -0.06 -4.08 7.02 2.85 0.25 -4.98 115.26 117.01 2jcc n ASN 21 Ca 0.00 -1.11 -0.28 0.00 -0.11 0.00 0.00 54.58 53.09 2jcc n ASN 21 Cb 0.42 0.12 -0.17 0.00 1.24 0.00 0.00 39.78 41.40 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 -4.00 1.89 0.05 1.20 0.40 -1.26 -0.56 117.98 115.69 2jcc s PHE 22 Ca 0.02 -0.78 -0.23 0.00 -0.60 0.00 0.00 56.93 55.34 2jcc s PHE 22 Cb -0.00 -1.34 -0.06 0.00 0.51 0.00 0.00 43.02 42.13 2jcc s PHE 22 CO 0.01 -0.37 0.69 -1.17 0.70 0.00 0.00 175.22 175.08 2jcc s LEU 23 N 0.68 4.46 0.04 -0.37 2.96 -0.34 -1.21 118.68 124.91 2jcc s LEU 23 Ca -0.13 1.36 0.08 0.00 -0.22 0.00 0.00 54.13 55.22 2jcc s LEU 23 Cb -0.16 -3.10 -0.03 0.00 0.50 0.00 0.00 46.19 43.40 2jcc s LEU 23 CO 0.03 0.10 -0.23 0.20 -1.32 0.00 0.00 176.35 175.13 2jcc s ASN 24 N -0.35 2.77 -0.12 3.68 0.01 0.88 -2.30 114.94 119.52 2jcc s ASN 24 Ca 0.35 -0.54 -0.01 0.00 -0.71 0.00 0.00 52.86 51.94 2jcc s ASN 24 Cb -0.20 -0.25 0.03 0.00 0.41 0.00 0.00 41.25 41.25 2jcc s ASN 24 CO 0.21 0.21 -0.04 0.00 -1.51 0.00 0.00 177.10 175.97 2jcc s TYR 26 N 1.79 2.95 -0.17 0.00 5.04 0.00 -0.78 117.35 126.18 2jcc s TYR 26 Ca 0.04 -0.95 -0.02 0.00 -2.44 0.00 0.00 57.07 53.70 2jcc s TYR 26 Cb -0.13 -2.09 -0.01 0.00 0.35 0.00 0.00 41.96 40.08 2jcc s TYR 26 CO -0.07 -0.54 -0.09 0.14 -1.34 0.00 0.00 175.55 173.65 2jcc s VAL 27 N 1.42 3.25 0.25 3.14 -7.23 -0.33 -1.71 120.40 119.18 2jcc s VAL 27 Ca 0.05 -0.56 0.01 0.00 -1.81 0.00 0.00 61.98 59.67 2jcc s VAL 27 Cb -0.14 -2.42 -0.05 0.00 0.56 0.00 0.00 36.38 34.33 2jcc s VAL 27 CO -0.03 0.48 0.09 -0.94 -0.31 0.00 0.00 175.10 174.38 2jcc s SER 28 N 0.85 1.21 -1.40 4.85 1.04 -0.68 -0.52 113.70 119.04 2jcc s SER 28 Ca -0.03 -1.37 0.00 0.00 0.48 0.00 0.00 55.95 55.04 2jcc s SER 28 Cb -0.15 0.16 0.00 0.00 0.10 0.00 0.00 66.02 66.13 2jcc s SER 28 CO 0.01 -0.71 0.00 0.61 0.98 0.00 0.00 173.24 174.12 2jcc n GLY 29 N -0.45 -0.22 3.81 7.32 0.00 0.02 -1.39 105.19 114.29 2jcc n GLY 29 Ca -0.01 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.73 3.03 -0.28 1.61 -0.71 -1.20 -4.59 117.98 113.11 2jcc s PHE 30 Ca 0.00 -0.16 -0.17 0.00 -1.04 0.00 0.00 56.93 55.56 2jcc s PHE 30 Cb 0.00 -1.46 0.11 0.00 -1.21 0.00 0.00 43.02 40.46 2jcc s PHE 30 CO 0.00 0.46 0.83 -1.58 -1.34 0.00 0.00 175.22 173.59 2jcc s HIS 31 N -2.19 -0.81 1.23 3.49 2.46 -0.77 -1.69 115.29 117.02 2jcc s HIS 31 Ca 0.34 1.67 -0.19 0.00 0.47 0.00 0.00 55.06 57.35 2jcc s HIS 31 Cb -0.07 0.48 0.30 0.00 -0.13 0.00 0.00 32.58 33.15 2jcc s HIS 31 CO 0.25 -0.40 1.07 -1.25 -2.47 0.00 0.00 174.74 171.94 2jcc s PRO 32 N 1.31 -1.47 0.42 2.88 0.04 -1.26 -1.31 135.00 135.61 2jcc s PRO 32 Ca -0.08 0.03 0.28 0.00 0.04 0.00 0.00 61.00 61.27 2jcc s PRO 32 Cb -0.04 -1.56 0.91 0.00 0.04 0.00 0.00 34.50 33.84 2jcc s PRO 32 CO -0.15 -3.90 1.80 0.66 0.04 0.00 0.00 177.00 175.45 2jcc h SER 33 N -2.71 0.00 -1.87 6.66 4.64 -1.99 -3.44 113.55 114.83 2jcc h SER 33 Ca -0.46 0.00 -0.58 0.00 -0.47 0.00 0.00 61.79 60.29 2jcc h SER 33 Cb 1.31 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.40 2jcc h SER 33 CO 0.35 0.00 1.52 -0.67 -0.87 0.00 0.00 176.83 177.15 2jcc n ASP 34 N -2.84 3.05 -3.89 4.97 2.03 -1.26 -4.95 116.55 113.67 2jcc n ASP 34 Ca 0.03 0.10 -0.11 0.00 0.52 0.00 0.00 54.79 55.33 2jcc n ASP 34 Cb 0.38 -1.54 -0.12 0.00 -0.72 0.00 0.00 41.12 39.11 2jcc n ASP 34 CO 0.00 0.00 0.00 -0.51 -1.92 0.00 0.00 177.20 174.77 2jcc s ILE 35 N 8.88 0.04 -0.29 5.18 2.07 -1.26 -4.69 121.20 131.13 2jcc s ILE 35 Ca 1.01 -0.31 -0.02 0.00 -1.41 0.00 0.00 60.65 59.93 2jcc s ILE 35 Cb -0.34 -0.17 0.05 0.00 0.13 0.00 0.00 42.46 42.12 2jcc s ILE 35 CO 0.35 -0.17 -0.01 -1.61 -1.91 0.00 0.00 174.94 171.58 2jcc s GLU 36 N -0.51 2.49 -0.07 3.50 8.01 -0.80 -5.01 118.70 126.31 2jcc s GLU 36 Ca -0.06 -1.22 0.03 0.00 0.01 0.00 0.00 54.97 53.74 2jcc s GLU 36 Cb -0.04 -3.14 0.00 0.00 -4.31 0.00 0.00 34.13 26.65 2jcc s GLU 36 CO -0.00 -0.58 -0.17 0.08 0.01 0.00 0.00 175.26 174.59 2jcc s VAL 37 N 1.26 1.51 0.04 2.63 1.01 -1.26 -0.31 120.40 125.28 2jcc s VAL 37 Ca -0.05 -0.72 0.04 0.00 0.00 0.00 0.00 61.98 61.26 2jcc s VAL 37 Cb -0.19 -1.33 -0.02 0.00 0.00 0.00 0.00 36.38 34.84 2jcc s VAL 37 CO -0.02 0.44 -0.12 -1.81 0.00 0.00 0.00 175.10 173.59 2jcc s ASP 38 N 0.40 1.39 -0.19 3.32 1.01 0.35 -5.00 116.67 117.95 2jcc s ASP 38 Ca -0.13 -0.45 -0.08 0.00 0.71 0.00 0.00 52.55 52.60 2jcc s ASP 38 Cb -0.16 -0.07 -0.04 0.00 1.01 0.00 0.00 42.92 43.67 2jcc s ASP 38 CO 0.05 -0.02 0.07 -0.76 0.21 0.00 0.00 175.17 174.72 2jcc s LEU 39 N -1.17 3.82 0.09 1.23 1.43 -1.26 0.12 118.68 122.93 2jcc s LEU 39 Ca -0.01 0.07 0.06 0.00 -1.03 0.00 0.00 54.13 53.21 2jcc s LEU 39 Cb -0.08 -1.97 -0.04 0.00 0.03 0.00 0.00 46.19 44.13 2jcc s LEU 39 CO 0.01 0.15 -0.05 -0.76 0.23 0.00 0.00 176.35 175.94 2jcc s LEU 40 N 0.49 3.26 -0.18 1.79 1.43 0.18 -1.03 118.68 124.63 2jcc s LEU 40 Ca 0.04 -0.27 -0.02 0.00 -1.03 0.00 0.00 54.13 52.85 2jcc s LEU 40 Cb -0.13 -2.01 0.05 0.00 0.03 0.00 0.00 46.19 44.13 2jcc s LEU 40 CO 0.01 0.18 0.00 -0.75 0.23 0.00 0.00 176.35 176.02 2jcc s LYS 41 N -2.22 0.90 -1.45 1.70 2.20 0.05 -1.78 119.74 119.13 2jcc s LYS 41 Ca 0.23 -0.43 -0.04 0.00 -0.36 0.00 0.00 55.97 55.37 2jcc s LYS 41 Cb -0.11 -1.99 0.03 0.00 -1.51 0.00 0.00 37.83 34.25 2jcc s LYS 41 CO 0.16 -0.55 0.56 0.09 -0.36 0.00 0.00 175.35 175.25 2jcc n ASN 42 N 4.99 -1.27 -0.57 1.43 3.02 0.31 -1.85 115.26 121.32 2jcc n ASN 42 Ca -0.10 -0.96 -0.07 0.00 -0.03 0.00 0.00 54.58 53.42 2jcc n ASN 42 Cb 0.47 -3.20 -0.03 0.00 -0.61 0.00 0.00 39.78 36.41 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 -1.82 0.93 3.07 7.41 0.00 -1.26 -5.01 105.19 108.52 2jcc n GLY 43 Ca -0.22 -0.52 -0.25 0.00 0.00 0.00 0.00 46.02 45.04 2jcc n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2jcc s GLU 44 N -2.42 1.67 0.14 1.61 2.02 -0.77 -5.09 118.70 115.86 2jcc s GLU 44 Ca 0.00 -0.49 -0.31 0.00 0.02 0.00 0.00 54.97 54.19 2jcc s GLU 44 Cb 0.00 -1.42 -0.11 0.00 0.10 0.00 0.00 34.13 32.71 2jcc s GLU 44 CO 0.00 0.13 1.80 0.50 0.02 0.00 0.00 175.26 177.71 2jcc s ARG 45 N 0.34 4.14 0.01 1.61 3.52 -1.26 -0.77 118.95 126.54 2jcc s ARG 45 Ca -0.09 2.59 -0.29 0.00 -0.13 0.00 0.00 55.73 57.81 2jcc s ARG 45 Cb -0.13 -3.50 -0.04 0.00 -1.56 0.00 0.00 34.95 29.72 2jcc s ARG 45 CO 0.03 -0.82 0.92 0.42 -0.81 0.00 0.00 175.30 175.04 2jcc s ILE 46 N 2.45 4.83 -0.02 4.11 1.01 -0.19 -4.90 121.20 128.48 2jcc s ILE 46 Ca 0.79 1.95 -0.25 0.00 0.00 0.00 0.00 60.65 63.14 2jcc s ILE 46 Cb -0.46 -4.27 -0.19 0.00 0.01 0.00 0.00 42.46 37.55 2jcc s ILE 46 CO 0.35 0.21 1.23 -0.33 0.00 0.00 0.00 174.94 176.40 2jcc h GLU 47 N 6.52 -0.08 -2.69 2.79 4.39 -1.94 -3.39 114.58 120.19 2jcc h GLU 47 Ca -0.41 0.01 -0.78 0.00 0.34 0.00 0.00 59.36 58.51 2jcc h GLU 47 Cb 1.21 0.02 -0.20 0.00 -0.10 0.00 0.00 28.75 29.68 2jcc h GLU 47 CO 0.74 0.36 1.67 1.63 -1.16 0.00 0.00 179.01 182.26 2jcc n LYS 48 N -4.91 4.69 -3.84 2.33 4.76 -1.26 -4.95 118.16 114.99 2jcc n LYS 48 Ca -0.08 -4.02 -0.36 0.00 -2.87 0.00 0.00 58.31 50.98 2jcc n LYS 48 Cb 0.25 -2.61 -0.11 0.00 -1.84 0.00 0.00 35.03 30.72 2jcc n LYS 48 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 2jcc s VAL 49 N -2.16 4.77 0.13 -0.18 1.01 -1.26 -4.70 120.40 118.02 2jcc s VAL 49 Ca 0.43 -0.03 0.07 0.00 0.00 0.00 0.00 61.98 62.46 2jcc s VAL 49 Cb 0.15 -3.20 -0.04 0.00 0.00 0.00 0.00 36.38 33.29 2jcc s VAL 49 CO -0.06 0.38 -0.03 -1.61 0.00 0.00 0.00 175.10 173.78 2jcc s GLU 50 N 1.03 2.34 0.29 2.72 2.02 -0.72 -4.93 118.70 121.46 2jcc s GLU 50 Ca 0.05 -1.03 0.05 0.00 0.02 0.00 0.00 54.97 54.06 2jcc s GLU 50 Cb -0.14 -2.38 -0.06 0.00 0.10 0.00 0.00 34.13 31.65 2jcc s GLU 50 CO 0.03 0.49 -0.00 -3.38 0.02 0.00 0.00 175.26 172.42 2jcc s HIS 51 N -1.48 1.91 0.85 1.61 -3.43 -1.26 -1.16 115.29 112.33 2jcc s HIS 51 Ca 0.25 -0.83 -0.12 0.00 -0.80 0.00 0.00 55.06 53.56 2jcc s HIS 51 Cb -0.10 -1.16 0.12 0.00 -1.43 0.00 0.00 32.58 30.01 2jcc s HIS 51 CO 0.17 0.13 1.20 -1.54 -2.00 0.00 0.00 174.74 172.71 2jcc s SER 52 N -3.44 4.02 -0.09 7.38 1.04 -0.53 -4.99 113.70 117.09 2jcc s SER 52 Ca 0.32 0.50 -0.29 0.00 0.48 0.00 0.00 55.95 56.95 2jcc s SER 52 Cb 0.06 -0.84 -0.02 0.00 0.10 0.00 0.00 66.02 65.33 2jcc s SER 52 CO 0.13 -2.17 0.98 -1.81 0.98 0.00 0.00 173.24 171.35 2jcc s ASP 53 N -4.69 7.25 -0.38 7.02 1.01 -1.26 -4.81 116.67 120.81 2jcc s ASP 53 Ca 0.66 1.53 -0.43 0.00 0.71 0.00 0.00 52.55 55.02 2jcc s ASP 53 Cb -0.08 -2.55 -0.19 0.00 1.01 0.00 0.00 42.92 41.11 2jcc s ASP 53 CO 0.50 -0.40 1.41 -0.11 0.21 0.00 0.00 175.17 176.78 2jcc n LEU 54 N 4.78 0.91 0.00 1.23 7.94 -1.26 -4.96 117.00 125.63 2jcc n LEU 54 Ca 0.08 1.12 -0.15 0.00 -1.11 0.00 0.00 56.01 55.94 2jcc n LEU 54 Cb 0.49 -0.84 -0.06 0.00 0.53 0.00 0.00 43.42 43.54 2jcc n LEU 54 CO 0.52 -1.00 -0.08 -0.24 -1.11 0.00 0.00 177.39 175.48 2jcc n SER 55 N 3.30 -0.49 -3.65 1.96 2.88 -1.22 -5.06 113.62 111.34 2jcc n SER 55 Ca 0.27 -2.69 -0.10 0.00 -1.33 0.00 0.00 58.87 55.02 2jcc n SER 55 Cb -0.03 1.28 -0.04 0.00 -0.75 0.00 0.00 64.21 64.67 2jcc n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 2jcc s PHE 56 N -3.04 -0.18 0.63 0.66 -0.71 -1.26 -1.85 117.98 112.23 2jcc s PHE 56 Ca 0.30 -0.13 0.03 0.00 -1.04 0.00 0.00 56.93 56.09 2jcc s PHE 56 Cb 0.01 0.30 0.09 0.00 -1.21 0.00 0.00 43.02 42.21 2jcc s PHE 56 CO 0.21 -0.76 0.87 -1.12 -1.34 0.00 0.00 175.22 173.08 2jcc s SER 57 N -2.82 4.80 0.38 1.98 0.01 -0.47 -4.95 113.70 112.63 2jcc s SER 57 Ca 0.05 -0.41 0.12 0.00 1.31 0.00 0.00 55.95 57.01 2jcc s SER 57 Cb 0.01 -0.15 0.92 0.00 0.21 0.00 0.00 66.02 67.00 2jcc s SER 57 CO -0.10 -1.52 1.87 0.11 0.41 0.00 0.00 173.24 174.02 2jcc h LYS 58 N -0.16 0.56 0.00 12.44 1.57 -2.03 0.29 116.57 129.24 2jcc h LYS 58 Ca -0.36 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.38 2jcc h LYS 58 Cb 1.28 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 33.46 2jcc h LYS 58 CO 0.43 0.37 0.00 -0.40 -0.57 0.00 0.00 179.45 179.28 2jcc n ASP 59 N -4.55 0.00 0.00 0.86 5.75 -1.26 -4.86 116.55 112.50 2jcc n ASP 59 Ca 0.18 -1.81 0.00 0.00 -0.01 0.00 0.00 54.79 53.14 2jcc n ASP 59 Cb 0.54 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.63 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 -2.91 2.11 7.02 0.10 -5.02 117.44 118.16 2jcc n TRP 60 Ca 0.04 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.18 2jcc n TRP 60 Cb 0.02 -0.04 -0.07 0.00 -2.42 0.00 0.00 31.31 28.81 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 7.05 0.48 -0.99 1.04 -1.26 -4.70 113.70 112.17 2jcc s SER 61 Ca 0.00 1.62 -0.12 0.00 0.48 0.00 0.00 55.95 57.93 2jcc s SER 61 Cb 0.00 -2.50 -0.06 0.00 0.10 0.00 0.00 66.02 63.55 2jcc s SER 61 CO 0.00 -0.18 0.88 -0.36 0.98 0.00 0.00 173.24 174.56 2jcc s PHE 62 N -1.87 3.50 0.02 5.02 0.08 -0.68 -1.36 117.98 122.68 2jcc s PHE 62 Ca 0.54 1.20 -0.05 0.00 0.12 0.00 0.00 56.93 58.75 2jcc s PHE 62 Cb -0.13 -2.59 -0.01 0.00 -0.57 0.00 0.00 43.02 39.72 2jcc s PHE 62 CO 0.18 -0.30 0.08 1.52 -0.10 0.00 0.00 175.22 176.61 2jcc s TYR 63 N -2.61 0.17 -0.08 0.36 -0.85 -0.77 -0.80 117.35 112.78 2jcc s TYR 63 Ca 0.54 -0.41 -0.15 0.00 -0.52 0.00 0.00 57.07 56.53 2jcc s TYR 63 Cb -0.10 -0.13 0.03 0.00 0.38 0.00 0.00 41.96 42.14 2jcc s TYR 63 CO 0.36 -0.31 0.35 -0.51 -1.52 0.00 0.00 175.55 173.92 2jcc s LEU 64 N -1.80 0.66 -0.26 -3.49 1.43 0.32 -3.39 118.68 112.14 2jcc s LEU 64 Ca -0.10 0.44 -0.03 0.00 -1.03 0.00 0.00 54.13 53.41 2jcc s LEU 64 Cb -0.05 1.32 0.02 0.00 0.03 0.00 0.00 46.19 47.52 2jcc s LEU 64 CO -0.02 -0.30 -0.02 -0.22 0.23 0.00 0.00 176.35 176.02 2jcc s LEU 65 N -0.57 3.38 0.03 1.79 2.96 -1.26 -1.19 118.68 123.81 2jcc s LEU 65 Ca -0.07 -0.81 -0.09 0.00 -0.22 0.00 0.00 54.13 52.95 2jcc s LEU 65 Cb -0.04 -1.73 -0.05 0.00 0.50 0.00 0.00 46.19 44.87 2jcc s LEU 65 CO 0.03 -0.14 0.32 -0.31 -1.32 0.00 0.00 176.35 174.93 2jcc s TYR 66 N 1.38 3.60 -0.06 5.38 1.51 0.04 -1.45 117.35 127.75 2jcc s TYR 66 Ca 0.01 0.70 -0.30 0.00 -1.01 0.00 0.00 57.07 56.47 2jcc s TYR 66 Cb -0.17 -2.08 0.07 0.00 -0.11 0.00 0.00 41.96 39.67 2jcc s TYR 66 CO -0.02 0.59 0.67 1.52 -1.11 0.00 0.00 175.55 177.20 2jcc s TYR 67 N -1.29 -0.66 0.01 2.71 1.13 -0.31 -0.50 117.35 118.44 2jcc s TYR 67 Ca 0.28 1.17 -0.23 0.00 -1.41 0.00 0.00 57.07 56.88 2jcc s TYR 67 Cb -0.14 0.39 0.05 0.00 -1.10 0.00 0.00 41.96 41.17 2jcc s TYR 67 CO 0.16 -0.59 0.52 -0.08 -2.51 0.00 0.00 175.55 173.05 2jcc s THR 68 N -1.08 0.03 0.11 -3.49 -1.32 -0.97 -1.75 115.64 107.16 2jcc s THR 68 Ca -0.10 -0.23 -0.31 0.00 -1.21 0.00 0.00 61.69 59.83 2jcc s THR 68 Cb -0.00 -0.91 -0.08 0.00 -1.51 0.00 0.00 72.50 70.00 2jcc s THR 68 CO 0.09 -0.13 1.40 -0.70 -2.21 0.00 0.00 174.62 173.07 2jcc s GLU 69 N -1.87 4.31 0.02 7.08 2.12 -1.26 -1.20 118.70 127.90 2jcc s GLU 69 Ca -0.08 2.07 -0.10 0.00 0.36 0.00 0.00 54.97 57.22 2jcc s GLU 69 Cb -0.01 -3.28 0.01 0.00 0.26 0.00 0.00 34.13 31.11 2jcc s GLU 69 CO 0.03 -0.45 0.21 -0.59 -0.54 0.00 0.00 175.26 173.91 2jcc s PHE 70 N 1.22 -0.01 -0.43 5.30 -0.71 0.27 -4.88 117.98 118.74 2jcc s PHE 70 Ca 0.65 -0.10 -0.06 0.00 -1.04 0.00 0.00 56.93 56.37 2jcc s PHE 70 Cb -0.37 -0.00 0.11 0.00 -1.21 0.00 0.00 43.02 41.55 2jcc s PHE 70 CO 0.30 -0.39 0.27 0.99 -1.34 0.00 0.00 175.22 175.05 2jcc s THR 71 N -1.97 3.75 0.30 -4.49 2.01 -1.26 0.85 115.64 114.83 2jcc s THR 71 Ca -0.10 -1.88 -0.29 0.00 0.31 0.00 0.00 61.69 59.73 2jcc s THR 71 Cb -0.04 -3.49 -0.11 0.00 0.01 0.00 0.00 72.50 68.87 2jcc s THR 71 CO -0.01 -0.70 1.45 -2.84 -0.69 0.00 0.00 174.62 171.84 2jcc s PRO 72 N 1.26 4.22 0.37 4.92 0.02 -1.26 -4.79 135.00 139.75 2jcc s PRO 72 Ca 0.06 2.39 0.01 0.00 0.02 0.00 0.00 61.00 63.49 2jcc s PRO 72 Cb -0.24 -3.06 -0.00 0.00 0.02 0.00 0.00 34.50 31.22 2jcc s PRO 72 CO -0.02 -0.44 0.03 0.25 -0.33 0.00 0.00 177.00 176.49 2jcc n THR 73 N 1.61 0.00 0.32 0.99 -2.24 -1.26 -1.11 114.28 112.59 2jcc n THR 73 Ca 0.04 -1.85 -0.13 0.00 -2.27 0.00 0.00 64.05 59.84 2jcc n THR 73 Cb 0.40 0.46 -0.06 0.00 -2.10 0.00 0.00 70.33 69.02 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 -0.82 -0.01 -0.78 4.81 -1.97 -3.39 114.58 112.42 2jcc h GLU 74 Ca -0.30 0.06 0.00 0.00 -0.13 0.00 0.00 59.36 58.98 2jcc h GLU 74 Cb 0.97 0.19 0.00 0.00 0.63 0.00 0.00 28.75 30.54 2jcc h GLU 74 CO 0.49 -0.53 -0.08 1.63 -0.73 0.00 0.00 179.01 179.79 2jcc n LYS 75 N -5.34 1.36 -3.57 1.92 5.02 -1.26 -4.93 118.16 111.35 2jcc n LYS 75 Ca -0.11 -0.77 -0.37 0.00 -2.02 0.00 0.00 58.31 55.04 2jcc n LYS 75 Cb 0.34 -1.48 -0.06 0.00 -0.02 0.00 0.00 35.03 33.80 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 -2.17 6.61 -0.07 4.39 1.01 -1.26 -5.09 116.67 120.09 2jcc s ASP 76 Ca 0.34 0.73 -0.02 0.00 0.71 0.00 0.00 52.55 54.30 2jcc s ASP 76 Cb 0.20 -2.20 -0.04 0.00 1.01 0.00 0.00 42.92 41.90 2jcc s ASP 76 CO 0.40 0.26 0.03 -1.61 0.21 0.00 0.00 175.17 174.46 2jcc s GLU 77 N -0.51 3.04 0.11 8.23 2.02 -1.26 -4.78 118.70 125.55 2jcc s GLU 77 Ca 0.20 -0.40 0.06 0.00 0.02 0.00 0.00 54.97 54.85 2jcc s GLU 77 Cb -0.15 -2.85 -0.04 0.00 0.10 0.00 0.00 34.13 31.20 2jcc s GLU 77 CO 0.09 0.70 -0.15 0.71 0.02 0.00 0.00 175.26 176.62 2jcc s TYR 78 N -0.98 1.45 0.19 1.61 1.51 -1.26 -0.53 117.35 119.33 2jcc s TYR 78 Ca 0.16 -0.51 -0.21 0.00 -1.01 0.00 0.00 57.07 55.50 2jcc s TYR 78 Cb -0.12 -0.77 0.05 0.00 -0.11 0.00 0.00 41.96 41.01 2jcc s TYR 78 CO 0.05 0.15 0.59 0.00 -1.11 0.00 0.00 175.55 175.23 2jcc s ALA 79 N -1.82 -1.30 -0.23 3.71 0.00 -0.73 -0.92 121.76 120.46 2jcc s ALA 79 Ca 0.07 0.11 -0.01 0.00 0.00 0.00 0.00 51.96 52.13 2jcc s ALA 79 Cb -0.07 0.86 0.02 0.00 0.00 0.00 0.00 23.12 23.93 2jcc s ALA 79 CO 0.03 -0.82 -0.09 0.00 0.00 0.00 0.00 175.76 174.88 2jcc s ARG 81 N 1.32 3.94 -0.06 0.00 3.52 0.12 -1.83 118.95 125.96 2jcc s ARG 81 Ca 0.01 -0.27 -0.00 0.00 -0.13 0.00 0.00 55.73 55.34 2jcc s ARG 81 Cb -0.16 -3.27 0.02 0.00 -1.56 0.00 0.00 34.95 29.99 2jcc s ARG 81 CO -0.06 0.37 -0.03 0.08 -0.81 0.00 0.00 175.30 174.85 2jcc s VAL 82 N 0.13 0.52 0.16 7.11 1.01 -0.00 -0.50 120.40 128.82 2jcc s VAL 82 Ca 0.07 -0.03 0.08 0.00 0.00 0.00 0.00 61.98 62.10 2jcc s VAL 82 Cb -0.12 -0.60 -0.04 0.00 0.00 0.00 0.00 36.38 35.62 2jcc s VAL 82 CO -0.00 0.26 -0.10 0.21 0.00 0.00 0.00 175.10 175.46 2jcc s ASN 83 N 1.47 4.26 0.38 3.32 3.04 0.57 -0.55 114.94 127.44 2jcc s ASN 83 Ca -0.02 -0.53 -0.15 0.00 0.04 0.00 0.00 52.86 52.20 2jcc s ASN 83 Cb -0.13 -0.74 0.05 0.00 -1.54 0.00 0.00 41.25 38.90 2jcc s ASN 83 CO -0.03 0.13 0.78 -2.28 -3.04 0.00 0.00 177.10 172.66 2jcc s HIS 84 N -1.53 0.15 0.07 0.43 5.65 -1.26 -1.90 115.29 116.90 2jcc s HIS 84 Ca 0.23 -0.81 -0.04 0.00 0.25 0.00 0.00 55.06 54.69 2jcc s HIS 84 Cb -0.10 0.81 -0.28 0.00 -1.18 0.00 0.00 32.58 31.83 2jcc s HIS 84 CO 0.14 -1.56 1.11 0.28 -0.65 0.00 0.00 174.74 174.06 2jcc h VAL 85 N 2.00 1.46 -0.50 0.89 2.07 -1.95 -3.15 116.25 117.07 2jcc h VAL 85 Ca -0.32 -3.03 -0.03 0.00 0.82 0.00 0.00 66.70 64.13 2jcc h VAL 85 Cb 1.25 2.93 -0.02 0.00 -1.52 0.00 0.00 31.29 33.92 2jcc h VAL 85 CO 0.40 0.88 0.17 0.71 0.02 0.00 0.00 177.57 179.75 2jcc h THR 86 N 0.07 1.20 -3.39 2.57 1.35 -1.92 -3.42 112.91 109.37 2jcc h THR 86 Ca -0.15 -0.66 -0.58 0.00 -0.55 0.00 0.00 66.41 64.47 2jcc h THR 86 Cb 1.98 0.64 -0.08 0.00 -1.73 0.00 0.00 68.15 68.96 2jcc h THR 86 CO 0.20 0.25 0.06 -0.76 -0.25 0.00 0.00 175.52 175.02 2jcc s LEU 87 N -9.36 4.21 0.00 3.87 1.43 -1.19 -4.95 118.68 112.69 2jcc s LEU 87 Ca -0.09 0.91 0.28 0.00 -1.03 0.00 0.00 54.13 54.20 2jcc s LEU 87 Cb 0.16 -2.90 1.17 0.00 0.03 0.00 0.00 46.19 44.66 2jcc s LEU 87 CO 0.78 -0.19 1.82 -1.54 0.23 0.00 0.00 176.35 177.45 2jcc n SER 88 N 4.51 0.68 -3.81 2.29 3.41 -1.26 -4.44 113.62 115.00 2jcc n SER 88 Ca -0.02 -0.80 -0.11 0.00 -0.26 0.00 0.00 58.87 57.68 2jcc n SER 88 Cb 0.50 -0.02 -0.08 0.00 -0.26 0.00 0.00 64.21 64.35 2jcc n SER 88 CO 0.00 0.00 0.00 -1.10 -0.16 0.00 0.00 175.04 173.78 2jcc s GLN 89 N -2.37 0.70 0.10 4.33 -0.21 -1.26 -5.14 119.66 115.81 2jcc s GLN 89 Ca 0.31 -0.51 -0.31 0.00 0.02 0.00 0.00 55.36 54.87 2jcc s GLN 89 Cb 0.20 0.30 -0.08 0.00 1.00 0.00 0.00 33.01 34.43 2jcc s GLN 89 CO 0.45 -0.21 1.47 -1.25 -2.12 0.00 0.00 175.29 173.64 2jcc s PRO 90 N -2.27 4.27 -0.13 2.91 0.04 -1.26 -4.85 135.00 133.71 2jcc s PRO 90 Ca -0.07 2.16 -0.25 0.00 0.04 0.00 0.00 61.00 62.88 2jcc s PRO 90 Cb -0.02 -3.35 -0.02 0.00 0.04 0.00 0.00 34.50 31.15 2jcc s PRO 90 CO -0.02 -0.55 0.80 0.21 0.04 0.00 0.00 177.00 177.49 2jcc s LYS 91 N 1.61 4.35 -0.19 4.56 2.20 0.29 -4.81 119.74 127.74 2jcc s LYS 91 Ca 0.67 1.00 -0.06 0.00 -0.36 0.00 0.00 55.97 57.23 2jcc s LYS 91 Cb -0.38 -3.53 -0.03 0.00 -1.51 0.00 0.00 37.83 32.38 2jcc s LYS 91 CO 0.30 -0.20 0.02 0.42 -0.36 0.00 0.00 175.35 175.53 2jcc s ILE 92 N 1.70 4.22 -0.21 5.43 1.01 -1.26 -0.82 121.20 131.28 2jcc s ILE 92 Ca 0.39 -0.23 0.01 0.00 0.00 0.00 0.00 60.65 60.83 2jcc s ILE 92 Cb -0.17 -2.90 0.04 0.00 0.01 0.00 0.00 42.46 39.44 2jcc s ILE 92 CO 0.15 0.44 -0.13 -0.69 0.00 0.00 0.00 174.94 174.72 2jcc s VAL 93 N 0.74 1.85 0.43 2.92 1.01 -0.76 -4.98 120.40 121.61 2jcc s VAL 93 Ca 0.01 -1.14 -0.25 0.00 0.00 0.00 0.00 61.98 60.61 2jcc s VAL 93 Cb -0.14 -1.88 -0.08 0.00 0.00 0.00 0.00 36.38 34.29 2jcc s VAL 93 CO 0.02 0.20 1.27 -0.54 0.00 0.00 0.00 175.10 176.06 2jcc s LYS 94 N 1.31 3.82 -0.11 2.72 -0.14 -1.26 -1.15 119.74 124.92 2jcc s LYS 94 Ca -0.02 2.07 -0.30 0.00 -1.36 0.00 0.00 55.97 56.36 2jcc s LYS 94 Cb -0.16 -2.61 -0.02 0.00 -1.68 0.00 0.00 37.83 33.35 2jcc s LYS 94 CO -0.08 -0.59 1.22 -0.46 -0.76 0.00 0.00 175.35 174.67 2jcc s TRP 95 N -1.33 3.06 -0.44 3.18 -0.00 -0.10 -4.86 118.94 118.44 2jcc s TRP 95 Ca 0.60 1.14 0.04 0.00 -0.00 0.00 0.00 56.10 57.89 2jcc s TRP 95 Cb -0.36 -3.45 0.12 0.00 -0.00 0.00 0.00 33.47 29.78 2jcc s TRP 95 CO 0.45 -1.42 0.17 0.34 -0.00 0.00 0.00 176.95 176.49 2jcc s ASP 96 N 1.67 4.50 0.61 5.86 2.15 -1.26 -4.79 116.67 125.41 2jcc s ASP 96 Ca 0.55 -2.64 0.31 0.00 0.43 0.00 0.00 52.55 51.19 2jcc s ASP 96 Cb -0.23 -1.63 1.74 0.00 -0.30 0.00 0.00 42.92 42.50 2jcc s ASP 96 CO 0.18 -0.30 2.10 0.08 -0.17 0.00 0.00 175.17 177.06 2jcc h ARG 97 N 6.98 0.00 0.00 4.34 0.11 -1.94 -2.27 114.38 121.59 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 0.95 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.03 2jcc h ARG 97 CO 0.61 0.00 -0.71 -0.44 0.10 0.00 0.00 179.97 179.53 2jcc h ASP 98 N 0.00 0.00 0.00 0.08 3.32 -2.02 -3.47 116.42 114.33 2jcc h ASP 98 Ca 0.07 -0.13 0.00 0.00 0.02 0.00 0.00 57.03 56.99 2jcc h ASP 98 Cb 0.50 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.05 2jcc h ASP 98 CO -0.00 0.07 0.00 0.80 -1.72 0.00 0.00 179.24 178.39