#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gmm s GLN 2 N 0.00 3.67 -0.04 9.51 -0.21 -1.26 -4.79 119.66 126.55 3gmm s GLN 2 Ca 0.00 1.57 0.04 0.00 0.02 0.00 0.00 55.36 57.00 3gmm s GLN 2 Cb 0.00 -2.20 -0.00 0.00 1.00 0.00 0.00 33.01 31.81 3gmm s GLN 2 CO 0.00 -0.58 -0.17 0.15 -2.12 0.00 0.00 175.29 172.57 3gmm s LYS 3 N -3.03 1.70 0.09 2.91 1.02 0.14 -4.90 119.74 117.68 3gmm s LYS 3 Ca 0.67 -0.60 -0.30 0.00 0.02 0.00 0.00 55.97 55.75 3gmm s LYS 3 Cb -0.23 -1.51 -0.06 0.00 -0.52 0.00 0.00 37.83 35.52 3gmm s LYS 3 CO 0.27 0.26 1.15 0.99 -0.92 0.00 0.00 175.35 177.11 3gmm s THR 4 N -0.03 4.04 0.38 2.17 2.01 -1.26 -1.48 115.64 121.47 3gmm s THR 4 Ca -0.02 1.54 -0.27 0.00 0.31 0.00 0.00 61.69 63.25 3gmm s THR 4 Cb -0.11 -3.99 -0.10 0.00 0.01 0.00 0.00 72.50 68.32 3gmm s THR 4 CO 0.02 0.16 1.35 -2.16 -0.69 0.00 0.00 174.62 173.30 3gmm s PRO 5 N 0.62 4.09 0.03 4.92 0.04 -1.26 -4.41 135.00 139.04 3gmm s PRO 5 Ca 0.55 2.27 -0.04 0.00 0.04 0.00 0.00 61.00 63.82 3gmm s PRO 5 Cb -0.29 -2.89 -0.05 0.00 0.04 0.00 0.00 34.50 31.32 3gmm s PRO 5 CO 0.31 -0.43 0.25 -1.14 0.04 0.00 0.00 177.00 176.03 3gmm s GLN 6 N -2.09 3.53 -0.08 4.56 0.74 -0.02 -4.92 119.66 121.38 3gmm s GLN 6 Ca 0.54 -0.19 0.01 0.00 0.05 0.00 0.00 55.36 55.77 3gmm s GLN 6 Cb -0.41 -3.05 0.02 0.00 1.10 0.00 0.00 33.01 30.68 3gmm s GLN 6 CO 0.53 0.62 -0.08 0.42 -0.55 0.00 0.00 175.29 176.24 3gmm s ILE 7 N -1.38 0.90 -0.05 -2.34 1.01 -1.26 -0.74 121.20 117.34 3gmm s ILE 7 Ca 0.30 -0.28 0.05 0.00 0.00 0.00 0.00 60.65 60.72 3gmm s ILE 7 Cb -0.13 -0.90 -0.00 0.00 0.01 0.00 0.00 42.46 41.44 3gmm s ILE 7 CO 0.20 0.33 -0.19 -1.10 0.00 0.00 0.00 174.94 174.17 3gmm s GLN 8 N 1.24 1.96 -0.10 2.79 -0.21 -0.36 -4.97 119.66 120.01 3gmm s GLN 8 Ca -0.05 -0.68 0.02 0.00 0.02 0.00 0.00 55.36 54.67 3gmm s GLN 8 Cb -0.14 -1.69 0.01 0.00 1.00 0.00 0.00 33.01 32.19 3gmm s GLN 8 CO -0.02 0.27 -0.15 0.08 -2.12 0.00 0.00 175.29 173.36 3gmm s VAL 9 N -0.01 1.42 0.13 1.09 1.01 -1.26 -0.29 120.40 122.50 3gmm s VAL 9 Ca -0.04 -0.60 -0.22 0.00 0.00 0.00 0.00 61.98 61.12 3gmm s VAL 9 Cb -0.12 -1.30 0.06 0.00 0.00 0.00 0.00 36.38 35.02 3gmm s VAL 9 CO 0.03 0.42 0.56 -0.72 0.00 0.00 0.00 175.10 175.39 3gmm s TYR 10 N 0.93 -0.47 0.16 5.22 1.13 -0.73 -4.72 117.35 118.86 3gmm s TYR 10 Ca -0.08 0.30 -0.01 0.00 -1.41 0.00 0.00 57.07 55.87 3gmm s TYR 10 Cb -0.15 0.48 -0.04 0.00 -1.10 0.00 0.00 41.96 41.14 3gmm s TYR 10 CO -0.00 -0.79 0.34 -1.12 -2.51 0.00 0.00 175.55 171.47 3gmm s SER 11 N -2.61 6.40 0.09 -0.18 0.01 0.01 -0.02 113.70 117.39 3gmm s SER 11 Ca 0.00 0.39 -0.14 0.00 1.31 0.00 0.00 55.95 57.51 3gmm s SER 11 Cb -0.00 -2.01 -0.17 0.00 0.21 0.00 0.00 66.02 64.05 3gmm s SER 11 CO -0.11 0.03 1.27 -0.09 0.41 0.00 0.00 173.24 174.75 3gmm h ARG 12 N 2.40 0.74 -5.91 12.44 9.65 -1.45 -3.47 114.38 128.79 3gmm h ARG 12 Ca -0.47 -0.64 -0.60 0.00 -1.10 0.00 0.00 59.98 57.18 3gmm h ARG 12 Cb 1.18 0.14 -0.14 0.00 -1.39 0.00 0.00 29.97 29.77 3gmm h ARG 12 CO 0.71 1.24 -0.69 -1.01 2.80 0.00 0.00 179.97 183.02 3gmm s HIS 13 N -3.66 2.31 0.12 2.20 3.76 -1.26 -5.02 115.29 113.74 3gmm s HIS 13 Ca -0.11 -0.51 -0.35 0.00 -0.15 0.00 0.00 55.06 53.95 3gmm s HIS 13 Cb 0.08 -1.28 -0.14 0.00 1.11 0.00 0.00 32.58 32.34 3gmm s HIS 13 CO 0.90 0.56 1.56 -2.30 -0.85 0.00 0.00 174.74 174.60 3gmm n PRO 14 N -0.73 1.95 -2.37 8.40 -0.02 -1.26 -4.85 135.00 136.12 3gmm n PRO 14 Ca -0.05 0.70 -0.43 0.00 -2.02 0.00 0.00 63.50 61.71 3gmm n PRO 14 Cb 0.63 -2.46 -0.02 0.00 -0.02 0.00 0.00 33.50 31.63 3gmm n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 3gmm s PRO 15 N 1.11 4.14 -0.08 0.52 0.04 -1.26 -4.98 135.00 134.49 3gmm s PRO 15 Ca 0.81 1.62 0.02 0.00 0.04 0.00 0.00 61.00 63.49 3gmm s PRO 15 Cb -0.74 -3.82 0.01 0.00 0.04 0.00 0.00 34.50 30.00 3gmm s PRO 15 CO 0.41 -0.84 -0.12 -2.00 0.04 0.00 0.00 177.00 174.49 3gmm s GLU 16 N 3.75 1.77 0.38 4.56 2.12 -1.26 -5.08 118.70 124.93 3gmm s GLU 16 Ca 0.57 -0.42 -0.28 0.00 0.36 0.00 0.00 54.97 55.21 3gmm s GLU 16 Cb -0.22 -1.51 -0.11 0.00 0.26 0.00 0.00 34.13 32.55 3gmm s GLU 16 CO 0.18 -0.03 1.48 0.09 -0.54 0.00 0.00 175.26 176.45 3gmm n ASN 17 N 4.02 3.77 0.00 -1.70 3.02 -1.26 -1.80 115.26 121.32 3gmm n ASN 17 Ca -0.21 1.23 0.00 0.00 -0.03 0.00 0.00 54.58 55.57 3gmm n ASN 17 Cb 0.51 -1.62 0.00 0.00 -0.61 0.00 0.00 39.78 38.07 3gmm n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3gmm n GLY 18 N 0.46 2.29 3.56 7.41 0.00 0.96 -4.97 105.19 114.88 3gmm n GLY 18 Ca 0.01 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.68 3gmm n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3gmm s LYS 19 N -0.01 3.85 0.32 1.61 2.20 -0.74 -4.98 119.74 121.99 3gmm s LYS 19 Ca 0.00 -0.39 -0.29 0.00 -0.36 0.00 0.00 55.97 54.93 3gmm s LYS 19 Cb 0.00 -3.32 -0.12 0.00 -1.51 0.00 0.00 37.83 32.88 3gmm s LYS 19 CO 0.00 0.04 1.43 -2.30 -0.36 0.00 0.00 175.35 174.16 3gmm n PRO 20 N 4.27 2.38 -1.27 4.03 -0.02 -1.26 -4.21 135.00 138.92 3gmm n PRO 20 Ca -0.16 0.84 0.00 0.00 -2.02 0.00 0.00 63.50 62.16 3gmm n PRO 20 Cb 0.52 -2.52 0.00 0.00 -0.02 0.00 0.00 33.50 31.48 3gmm n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 3gmm n ASN 21 N 1.25 0.00 -4.00 2.55 2.85 0.14 -4.98 115.26 113.07 3gmm n ASN 21 Ca 0.06 -0.85 -0.24 0.00 -0.11 0.00 0.00 54.58 53.44 3gmm n ASN 21 Cb 0.36 0.00 -0.17 0.00 1.24 0.00 0.00 39.78 41.22 3gmm n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 3gmm s ILE 22 N -2.43 1.04 -0.17 -1.44 1.01 -1.26 -1.12 121.20 116.82 3gmm s ILE 22 Ca 0.00 -0.42 -0.06 0.00 0.00 0.00 0.00 60.65 60.17 3gmm s ILE 22 Cb 0.00 -0.96 -0.04 0.00 0.01 0.00 0.00 42.46 41.47 3gmm s ILE 22 CO 0.00 0.33 0.04 -0.22 0.00 0.00 0.00 174.94 175.10 3gmm s LEU 23 N 0.73 3.72 -0.07 2.97 2.96 0.89 -1.14 118.68 128.74 3gmm s LEU 23 Ca -0.14 0.07 -0.02 0.00 -0.22 0.00 0.00 54.13 53.82 3gmm s LEU 23 Cb -0.15 -1.93 -0.03 0.00 0.50 0.00 0.00 46.19 44.58 3gmm s LEU 23 CO 0.03 0.20 0.01 0.20 -1.32 0.00 0.00 176.35 175.47 3gmm s ASN 24 N 0.21 5.31 -0.24 3.68 0.01 0.96 -1.34 114.94 123.53 3gmm s ASN 24 Ca 0.03 0.14 0.02 0.00 -0.71 0.00 0.00 52.86 52.34 3gmm s ASN 24 Cb -0.13 -1.50 0.06 0.00 0.41 0.00 0.00 41.25 40.10 3gmm s ASN 24 CO 0.01 0.36 -0.08 0.00 -1.51 0.00 0.00 177.10 175.88 3gmm s TYR 26 N 1.29 3.15 -0.15 0.00 5.04 0.61 -0.98 117.35 126.30 3gmm s TYR 26 Ca -0.07 -0.19 -0.00 0.00 -2.44 0.00 0.00 57.07 54.37 3gmm s TYR 26 Cb -0.19 -2.25 -0.00 0.00 0.35 0.00 0.00 41.96 39.87 3gmm s TYR 26 CO -0.06 -0.22 -0.14 0.08 -1.34 0.00 0.00 175.55 173.87 3gmm s VAL 27 N 1.44 2.76 0.26 3.14 1.01 -0.37 -1.23 120.40 127.41 3gmm s VAL 27 Ca 0.06 -0.74 0.02 0.00 0.00 0.00 0.00 61.98 61.32 3gmm s VAL 27 Cb -0.15 -2.17 -0.04 0.00 0.00 0.00 0.00 36.38 34.02 3gmm s VAL 27 CO 0.05 0.51 0.18 0.42 0.00 0.00 0.00 175.10 176.27 3gmm s THR 28 N 0.77 0.06 -1.51 3.92 -4.23 0.08 -1.48 115.64 113.24 3gmm s THR 28 Ca -0.06 -2.00 0.00 0.00 -1.18 0.00 0.00 61.69 58.45 3gmm s THR 28 Cb -0.15 -2.50 0.00 0.00 1.34 0.00 0.00 72.50 71.18 3gmm s THR 28 CO 0.01 0.00 0.00 0.00 -0.54 0.00 0.00 174.62 174.09 3gmm n GLN 29 N -0.44 -1.11 -4.06 3.99 1.13 -0.89 -0.84 117.38 115.16 3gmm n GLN 29 Ca 0.04 0.94 -0.30 0.00 -1.94 0.00 0.00 57.00 55.74 3gmm n GLN 29 Cb 0.65 -5.15 -0.06 0.00 0.11 0.00 0.00 30.24 25.79 3gmm n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 3gmm s PHE 30 N -2.63 3.16 -0.25 1.08 -0.71 -1.22 -4.09 117.98 113.32 3gmm s PHE 30 Ca 0.00 0.05 -0.21 0.00 -1.04 0.00 0.00 56.93 55.72 3gmm s PHE 30 Cb 0.00 -1.59 0.07 0.00 -1.21 0.00 0.00 43.02 40.29 3gmm s PHE 30 CO 0.00 0.52 0.66 -1.58 -1.34 0.00 0.00 175.22 173.48 3gmm s HIS 31 N -1.45 -0.79 0.93 3.49 2.46 -0.55 -1.86 115.29 117.52 3gmm s HIS 31 Ca 0.29 1.84 -0.14 0.00 0.47 0.00 0.00 55.06 57.52 3gmm s HIS 31 Cb -0.12 0.33 0.16 0.00 -0.13 0.00 0.00 32.58 32.82 3gmm s HIS 31 CO 0.22 -0.39 1.21 -1.25 -2.47 0.00 0.00 174.74 172.06 3gmm s PRO 32 N 0.64 0.97 0.44 2.88 0.04 -1.26 0.28 135.00 138.98 3gmm s PRO 32 Ca -0.02 -0.05 0.27 0.00 0.04 0.00 0.00 61.00 61.24 3gmm s PRO 32 Cb -0.05 -1.85 0.80 0.00 0.04 0.00 0.00 34.50 33.44 3gmm s PRO 32 CO -0.04 -2.25 1.77 -1.00 0.04 0.00 0.00 177.00 175.52 3gmm h PRO 33 N -1.53 0.00 -6.49 0.56 0.13 -2.00 -3.44 132.00 119.23 3gmm h PRO 33 Ca -0.46 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.14 3gmm h PRO 33 Cb 1.29 0.00 0.03 0.00 0.13 0.00 0.00 31.00 32.46 3gmm h PRO 33 CO 0.52 0.00 1.06 -1.58 -0.23 0.00 0.00 178.00 177.77 3gmm s HIS 34 N -3.36 2.29 0.15 1.56 2.46 -1.26 -4.95 115.29 112.18 3gmm s HIS 34 Ca 0.05 0.14 -0.16 0.00 0.47 0.00 0.00 55.06 55.56 3gmm s HIS 34 Cb 0.08 -4.08 0.03 0.00 -0.13 0.00 0.00 32.58 28.47 3gmm s HIS 34 CO 0.60 -4.41 0.44 -1.50 -2.47 0.00 0.00 174.74 167.39 3gmm s ILE 35 N 2.64 0.05 -0.09 0.89 2.07 -1.26 -4.63 121.20 120.87 3gmm s ILE 35 Ca 0.78 -0.68 0.01 0.00 -1.41 0.00 0.00 60.65 59.35 3gmm s ILE 35 Cb -0.43 -1.34 0.02 0.00 0.13 0.00 0.00 42.46 40.83 3gmm s ILE 35 CO 0.34 -0.24 -0.11 -1.61 -1.91 0.00 0.00 174.94 171.41 3gmm s GLU 36 N -3.84 1.72 -0.05 3.50 2.02 -0.75 -4.99 118.70 116.31 3gmm s GLU 36 Ca 0.06 -0.39 0.03 0.00 0.02 0.00 0.00 54.97 54.70 3gmm s GLU 36 Cb 0.01 -1.53 0.00 0.00 0.10 0.00 0.00 34.13 32.71 3gmm s GLU 36 CO -0.08 -0.08 -0.15 0.42 0.02 0.00 0.00 175.26 175.39 3gmm s ILE 37 N 1.04 1.30 0.04 -1.63 1.01 -1.26 -0.60 121.20 121.10 3gmm s ILE 37 Ca -0.07 -0.61 0.05 0.00 0.00 0.00 0.00 60.65 60.02 3gmm s ILE 37 Cb -0.15 -1.14 -0.02 0.00 0.01 0.00 0.00 42.46 41.16 3gmm s ILE 37 CO -0.01 0.38 -0.15 -1.10 0.00 0.00 0.00 174.94 174.07 3gmm s GLN 38 N 0.30 0.98 -0.04 2.79 -0.21 0.72 -4.99 119.66 119.21 3gmm s GLN 38 Ca -0.09 -0.79 -0.02 0.00 0.02 0.00 0.00 55.36 54.48 3gmm s GLN 38 Cb -0.13 -1.00 -0.04 0.00 1.00 0.00 0.00 33.01 32.84 3gmm s GLN 38 CO 0.03 0.25 0.10 -1.64 -2.12 0.00 0.00 175.29 171.90 3gmm s MET 39 N -1.18 3.18 -0.03 2.91 -1.94 -1.26 -0.19 119.30 120.79 3gmm s MET 39 Ca 0.02 -0.39 0.05 0.00 -1.71 0.00 0.00 55.69 53.67 3gmm s MET 39 Cb -0.08 -2.94 -0.01 0.00 2.01 0.00 0.00 34.83 33.80 3gmm s MET 39 CO 0.01 0.68 -0.19 -0.51 -0.01 0.00 0.00 175.02 175.01 3gmm s LEU 40 N -1.51 2.00 -0.17 -0.03 1.43 0.25 -0.37 118.68 120.28 3gmm s LEU 40 Ca 0.21 -0.36 0.01 0.00 -1.03 0.00 0.00 54.13 52.96 3gmm s LEU 40 Cb -0.12 -1.01 0.02 0.00 0.03 0.00 0.00 46.19 45.10 3gmm s LEU 40 CO 0.11 0.21 -0.20 -0.75 0.23 0.00 0.00 176.35 175.95 3gmm s LYS 41 N -0.26 3.01 -1.61 1.70 2.20 -0.23 -1.05 119.74 123.50 3gmm s LYS 41 Ca 0.03 -0.84 -0.11 0.00 -0.36 0.00 0.00 55.97 54.69 3gmm s LYS 41 Cb -0.09 -2.53 0.10 0.00 -1.51 0.00 0.00 37.83 33.80 3gmm s LYS 41 CO 0.01 -0.14 0.55 0.09 -0.36 0.00 0.00 175.35 175.50 3gmm n ASN 42 N 4.43 -1.70 0.00 1.43 3.02 -0.36 -1.87 115.26 120.21 3gmm n ASN 42 Ca -0.21 -1.07 0.00 0.00 -0.03 0.00 0.00 54.58 53.27 3gmm n ASN 42 Cb 0.51 -2.58 0.00 0.00 -0.61 0.00 0.00 39.78 37.10 3gmm n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3gmm n GLY 43 N -1.70 1.25 3.71 7.41 0.00 -1.26 -5.00 105.19 109.59 3gmm n GLY 43 Ca -0.09 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.58 3gmm n GLY 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3gmm s LYS 44 N -0.04 3.08 0.15 1.61 1.02 -0.78 -5.02 119.74 119.76 3gmm s LYS 44 Ca 0.00 -0.37 -0.33 0.00 0.02 0.00 0.00 55.97 55.29 3gmm s LYS 44 Cb 0.00 -2.86 -0.13 0.00 -0.52 0.00 0.00 37.83 34.31 3gmm s LYS 44 CO 0.00 0.70 1.63 1.17 -0.92 0.00 0.00 175.35 177.93 3gmm n LYS 45 N 2.17 2.28 -3.09 1.68 4.81 -1.26 -1.06 118.16 123.69 3gmm n LYS 45 Ca -0.19 0.82 -0.40 0.00 -0.87 0.00 0.00 58.31 57.67 3gmm n LYS 45 Cb 0.54 -2.62 -0.06 0.00 0.02 0.00 0.00 35.03 32.92 3gmm n LYS 45 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 3gmm s ILE 46 N 1.24 5.00 0.10 3.15 1.01 0.51 -4.84 121.20 127.36 3gmm s ILE 46 Ca 0.79 1.24 -0.21 0.00 0.00 0.00 0.00 60.65 62.47 3gmm s ILE 46 Cb -0.64 -3.97 -0.10 0.00 0.01 0.00 0.00 42.46 37.76 3gmm s ILE 46 CO 0.38 0.10 1.70 1.55 0.00 0.00 0.00 174.94 178.66 3gmm h PRO 47 N 7.49 0.21 -1.02 2.79 0.13 -1.93 -3.36 132.00 136.31 3gmm h PRO 47 Ca -0.31 -0.02 -0.31 0.00 -0.87 0.00 0.00 66.00 64.49 3gmm h PRO 47 Cb 1.14 -0.04 -0.18 0.00 0.13 0.00 0.00 31.00 32.05 3gmm h PRO 47 CO 0.78 0.22 0.39 1.63 -0.23 0.00 0.00 178.00 180.79 3gmm n LYS 48 N -4.93 1.74 -2.00 0.86 5.02 -1.26 -4.98 118.16 112.61 3gmm n LYS 48 Ca -0.04 -1.75 -0.42 0.00 -2.02 0.00 0.00 58.31 54.08 3gmm n LYS 48 Cb 0.07 -1.69 -0.02 0.00 -0.02 0.00 0.00 35.03 33.37 3gmm n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3gmm s VAL 49 N -1.96 2.67 -0.06 -0.18 1.01 -1.26 -4.97 120.40 115.65 3gmm s VAL 49 Ca 0.33 0.54 -0.04 0.00 0.00 0.00 0.00 61.98 62.82 3gmm s VAL 49 Cb 0.28 -3.34 -0.04 0.00 0.00 0.00 0.00 36.38 33.28 3gmm s VAL 49 CO 0.06 0.08 0.11 -1.61 0.00 0.00 0.00 175.10 173.74 3gmm s GLU 50 N -0.03 3.28 0.04 2.72 0.41 -0.52 -4.92 118.70 119.66 3gmm s GLU 50 Ca 0.62 -0.30 0.09 0.00 -0.41 0.00 0.00 54.97 54.96 3gmm s GLU 50 Cb -0.42 -3.03 -0.03 0.00 -1.78 0.00 0.00 34.13 28.87 3gmm s GLU 50 CO 0.41 0.71 -0.26 -1.64 -0.49 0.00 0.00 175.26 173.99 3gmm s MET 51 N -1.38 1.85 1.00 1.61 -1.94 -1.26 -1.14 119.30 118.03 3gmm s MET 51 Ca 0.19 -1.08 -0.13 0.00 -1.71 0.00 0.00 55.69 52.96 3gmm s MET 51 Cb -0.12 -2.00 0.19 0.00 2.01 0.00 0.00 34.83 34.91 3gmm s MET 51 CO 0.09 0.52 1.11 -1.54 -0.01 0.00 0.00 175.02 175.19 3gmm s SER 52 N -1.16 2.68 0.42 3.03 1.04 -0.16 -5.01 113.70 114.54 3gmm s SER 52 Ca 0.12 1.06 -0.25 0.00 0.48 0.00 0.00 55.95 57.36 3gmm s SER 52 Cb -0.10 -1.67 -0.08 0.00 0.10 0.00 0.00 66.02 64.26 3gmm s SER 52 CO 0.02 -3.08 1.18 -1.81 0.98 0.00 0.00 173.24 170.52 3gmm s ASP 53 N -3.65 6.42 0.51 7.02 1.01 -1.26 -4.74 116.67 121.99 3gmm s ASP 53 Ca 0.65 2.35 -0.23 0.00 0.71 0.00 0.00 52.55 56.04 3gmm s ASP 53 Cb -0.17 -2.61 -0.06 0.00 1.01 0.00 0.00 42.92 41.09 3gmm s ASP 53 CO 0.56 -0.75 1.32 -0.32 0.21 0.00 0.00 175.17 176.20 3gmm s MET 54 N -2.40 3.37 0.14 8.23 1.75 -1.26 -4.81 119.30 124.32 3gmm s MET 54 Ca 0.59 2.15 0.01 0.00 -1.25 0.00 0.00 55.69 57.19 3gmm s MET 54 Cb -0.31 -2.35 -0.00 0.00 2.84 0.00 0.00 34.83 35.01 3gmm s MET 54 CO 0.38 -0.98 0.15 0.45 -0.65 0.00 0.00 175.02 174.38 3gmm n SER 55 N -0.77 -0.41 -3.90 1.11 2.88 -0.81 -5.00 113.62 106.72 3gmm n SER 55 Ca 0.09 -1.82 -0.09 0.00 -1.33 0.00 0.00 58.87 55.71 3gmm n SER 55 Cb 0.45 0.84 -0.09 0.00 -0.75 0.00 0.00 64.21 64.66 3gmm n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 3gmm s PHE 56 N -3.29 0.18 0.74 0.66 -0.12 -1.26 -0.86 117.98 114.02 3gmm s PHE 56 Ca 0.14 -0.53 -0.02 0.00 -0.05 0.00 0.00 56.93 56.47 3gmm s PHE 56 Cb 0.00 -0.12 0.13 0.00 -0.63 0.00 0.00 43.02 42.40 3gmm s PHE 56 CO 0.10 -0.43 1.01 -1.12 -0.05 0.00 0.00 175.22 174.73 3gmm s SER 57 N -2.40 4.28 0.45 1.98 0.01 -0.21 -4.92 113.70 112.88 3gmm s SER 57 Ca -0.01 -0.30 0.17 0.00 1.31 0.00 0.00 55.95 57.12 3gmm s SER 57 Cb 0.02 -0.07 1.11 0.00 0.21 0.00 0.00 66.02 67.29 3gmm s SER 57 CO -0.07 -1.91 1.94 0.50 0.41 0.00 0.00 173.24 174.11 3gmm h LYS 58 N -0.60 0.33 -0.33 12.44 3.64 -2.02 0.68 116.57 130.70 3gmm h LYS 58 Ca -0.37 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 58.99 3gmm h LYS 58 Cb 1.27 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 33.01 3gmm h LYS 58 CO 0.41 0.22 0.00 -0.40 -2.27 0.00 0.00 179.45 177.41 3gmm n ASP 59 N -4.46 1.09 0.00 4.20 5.68 -1.26 -4.89 116.55 116.92 3gmm n ASP 59 Ca 0.13 -2.05 0.00 0.00 -0.50 0.00 0.00 54.79 52.38 3gmm n ASP 59 Cb 0.53 -0.20 0.00 0.00 -1.14 0.00 0.00 41.12 40.31 3gmm n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3gmm n TRP 60 N -0.01 0.00 -2.88 2.11 7.02 0.23 -5.03 117.44 118.89 3gmm n TRP 60 Ca 0.05 0.00 -0.33 0.00 -1.02 0.00 0.00 57.50 56.21 3gmm n TRP 60 Cb 0.20 -0.12 -0.06 0.00 -2.42 0.00 0.00 31.31 28.91 3gmm n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3gmm s SER 61 N -3.44 6.85 0.52 -0.99 1.04 -1.26 -4.68 113.70 111.75 3gmm s SER 61 Ca 0.00 1.54 -0.13 0.00 0.48 0.00 0.00 55.95 57.84 3gmm s SER 61 Cb 0.00 -2.48 -0.06 0.00 0.10 0.00 0.00 66.02 63.57 3gmm s SER 61 CO 0.00 -0.34 0.95 -0.36 0.98 0.00 0.00 173.24 174.47 3gmm s PHE 62 N -2.17 3.51 0.15 5.02 0.40 -0.77 -1.04 117.98 123.08 3gmm s PHE 62 Ca 0.59 1.31 -0.11 0.00 -0.60 0.00 0.00 56.93 58.11 3gmm s PHE 62 Cb -0.09 -2.68 0.00 0.00 0.51 0.00 0.00 43.02 40.76 3gmm s PHE 62 CO 0.16 -0.40 0.33 1.52 0.70 0.00 0.00 175.22 177.53 3gmm s TYR 63 N -2.74 0.18 -0.11 0.36 -0.85 -0.04 -2.08 117.35 112.07 3gmm s TYR 63 Ca 0.56 -0.55 -0.27 0.00 -0.52 0.00 0.00 57.07 56.28 3gmm s TYR 63 Cb -0.10 0.07 0.06 0.00 0.38 0.00 0.00 41.96 42.37 3gmm s TYR 63 CO 0.38 -0.73 0.65 -1.50 -1.52 0.00 0.00 175.55 172.83 3gmm s ILE 64 N -3.91 0.00 -0.16 -3.49 2.07 -0.55 -1.92 121.20 113.25 3gmm s ILE 64 Ca 0.12 -0.04 -0.01 0.00 -1.41 0.00 0.00 60.65 59.31 3gmm s ILE 64 Cb 0.02 -0.95 -0.01 0.00 0.13 0.00 0.00 42.46 41.66 3gmm s ILE 64 CO -0.04 -0.02 -0.11 -0.22 -1.91 0.00 0.00 174.94 172.64 3gmm s LEU 65 N -0.73 2.75 0.10 8.50 2.96 -1.26 -1.24 118.68 129.77 3gmm s LEU 65 Ca -0.08 -0.35 0.06 0.00 -0.22 0.00 0.00 54.13 53.54 3gmm s LEU 65 Cb -0.02 -1.64 -0.04 0.00 0.50 0.00 0.00 46.19 44.99 3gmm s LEU 65 CO 0.07 0.11 -0.03 0.00 -1.32 0.00 0.00 176.35 175.18 3gmm s ALA 66 N 0.69 3.18 0.00 5.97 0.00 -0.16 -0.98 121.76 130.46 3gmm s ALA 66 Ca -0.05 -1.18 -0.21 0.00 0.00 0.00 0.00 51.96 50.51 3gmm s ALA 66 Cb -0.15 -1.09 0.04 0.00 0.00 0.00 0.00 23.12 21.93 3gmm s ALA 66 CO 0.02 0.67 0.48 -3.38 0.00 0.00 0.00 175.76 173.54 3gmm s HIS 67 N -1.32 -0.38 -0.04 0.00 -3.43 -0.30 -0.88 115.29 108.94 3gmm s HIS 67 Ca 0.25 0.53 -0.10 0.00 -0.80 0.00 0.00 55.06 54.93 3gmm s HIS 67 Cb -0.11 0.26 0.02 0.00 -1.43 0.00 0.00 32.58 31.32 3gmm s HIS 67 CO 0.17 -0.55 0.24 -0.08 -2.00 0.00 0.00 174.74 172.52 3gmm s THR 68 N -1.81 0.04 0.49 -5.38 -1.32 -0.45 -1.44 115.64 105.76 3gmm s THR 68 Ca -0.09 -0.35 -0.24 0.00 -1.21 0.00 0.00 61.69 59.80 3gmm s THR 68 Cb -0.02 -0.46 -0.07 0.00 -1.51 0.00 0.00 72.50 70.45 3gmm s THR 68 CO 0.03 -0.19 1.36 -1.61 -2.21 0.00 0.00 174.62 172.00 3gmm s GLU 69 N -0.75 3.50 0.10 7.08 2.02 -1.26 -0.07 118.70 129.31 3gmm s GLU 69 Ca -0.08 2.25 -0.20 0.00 0.02 0.00 0.00 54.97 56.95 3gmm s GLU 69 Cb -0.05 -2.48 0.05 0.00 0.10 0.00 0.00 34.13 31.76 3gmm s GLU 69 CO 0.02 -0.91 0.49 -0.59 0.02 0.00 0.00 175.26 174.29 3gmm s PHE 70 N -1.28 -0.37 -0.30 1.61 -0.71 -0.28 -4.80 117.98 111.85 3gmm s PHE 70 Ca 0.65 0.22 0.03 0.00 -1.04 0.00 0.00 56.93 56.79 3gmm s PHE 70 Cb -0.40 0.36 0.08 0.00 -1.21 0.00 0.00 43.02 41.85 3gmm s PHE 70 CO 0.50 -0.71 0.01 0.99 -1.34 0.00 0.00 175.22 174.66 3gmm s THR 71 N -3.23 1.94 0.59 -4.49 2.01 -1.26 0.27 115.64 111.47 3gmm s THR 71 Ca -0.01 -1.89 -0.18 0.00 0.31 0.00 0.00 61.69 59.92 3gmm s THR 71 Cb 0.00 -2.32 -0.04 0.00 0.01 0.00 0.00 72.50 70.16 3gmm s THR 71 CO -0.08 -0.41 1.16 -2.16 -0.69 0.00 0.00 174.62 172.44 3gmm s PRO 72 N 1.12 3.07 0.31 4.92 0.04 -1.26 -4.74 135.00 138.46 3gmm s PRO 72 Ca 0.04 1.67 -0.12 0.00 0.04 0.00 0.00 61.00 62.63 3gmm s PRO 72 Cb -0.19 -1.96 0.01 0.00 0.04 0.00 0.00 34.50 32.41 3gmm s PRO 72 CO -0.09 -1.09 0.58 0.95 0.04 0.00 0.00 177.00 177.39 3gmm s THR 73 N -1.79 0.00 -0.37 1.26 -4.23 -1.26 -0.03 115.64 109.21 3gmm s THR 73 Ca 0.74 -1.31 0.11 0.00 -1.18 0.00 0.00 61.69 60.05 3gmm s THR 73 Cb -0.26 -2.46 0.68 0.00 1.34 0.00 0.00 72.50 71.80 3gmm s THR 73 CO 0.32 0.00 1.56 -0.62 -0.54 0.00 0.00 174.62 175.35 3gmm n GLU 74 N -0.48 4.09 -0.01 3.99 -0.58 -1.26 -3.12 120.64 123.27 3gmm n GLU 74 Ca -0.03 -2.63 0.01 0.00 -0.42 0.00 0.00 57.16 54.09 3gmm n GLU 74 Cb 0.61 -2.13 0.01 0.00 -0.57 0.00 0.00 31.44 29.36 3gmm n GLU 74 CO 0.00 0.00 0.00 0.25 -0.48 0.00 0.00 177.13 176.90 3gmm n THR 75 N 0.41 0.94 -4.85 2.62 -2.24 -1.26 -5.06 114.28 104.84 3gmm n THR 75 Ca 0.25 -0.98 -0.25 0.00 -2.27 0.00 0.00 64.05 60.80 3gmm n THR 75 Cb 1.08 0.50 -0.15 0.00 -2.10 0.00 0.00 70.33 69.65 3gmm n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 3gmm s ASP 76 N -1.05 2.11 0.25 3.42 1.01 -1.18 -5.03 116.67 116.20 3gmm s ASP 76 Ca 0.03 -0.33 0.07 0.00 0.71 0.00 0.00 52.55 53.03 3gmm s ASP 76 Cb 0.02 -0.30 -0.04 0.00 1.01 0.00 0.00 42.92 43.62 3gmm s ASP 76 CO 0.00 0.21 0.19 0.42 0.21 0.00 0.00 175.17 176.20 3gmm s THR 77 N -0.33 4.41 0.01 -1.27 -4.23 -1.26 -4.71 115.64 108.26 3gmm s THR 77 Ca 0.05 -1.41 0.02 0.00 -1.18 0.00 0.00 61.69 59.17 3gmm s THR 77 Cb -0.08 -3.38 -0.01 0.00 1.34 0.00 0.00 72.50 70.37 3gmm s THR 77 CO -0.00 -0.34 -0.07 -0.31 -0.54 0.00 0.00 174.62 173.35 3gmm s TYR 78 N -2.13 0.65 0.23 3.99 1.51 -1.26 -1.23 117.35 119.11 3gmm s TYR 78 Ca 0.33 -0.25 -0.08 0.00 -1.01 0.00 0.00 57.07 56.05 3gmm s TYR 78 Cb -0.08 -0.40 -0.02 0.00 -0.11 0.00 0.00 41.96 41.35 3gmm s TYR 78 CO 0.25 -0.03 0.35 0.00 -1.11 0.00 0.00 175.55 175.01 3gmm s ALA 79 N -0.59 0.26 -0.08 3.71 0.00 -0.21 -0.56 121.76 124.29 3gmm s ALA 79 Ca -0.01 -1.16 0.00 0.00 0.00 0.00 0.00 51.96 50.79 3gmm s ALA 79 Cb -0.05 1.17 0.02 0.00 0.00 0.00 0.00 23.12 24.26 3gmm s ALA 79 CO 0.00 -0.75 -0.07 0.00 0.00 0.00 0.00 175.76 174.94 3gmm s ARG 81 N 1.34 2.56 -0.05 0.00 3.52 0.73 -0.55 118.95 126.49 3gmm s ARG 81 Ca -0.03 -0.87 0.04 0.00 -0.13 0.00 0.00 55.73 54.74 3gmm s ARG 81 Cb -0.14 -2.20 -0.00 0.00 -1.56 0.00 0.00 34.95 31.05 3gmm s ARG 81 CO -0.03 0.41 -0.18 0.08 -0.81 0.00 0.00 175.30 174.77 3gmm s VAL 82 N -0.23 1.50 -0.15 7.11 1.01 -0.14 -0.20 120.40 129.29 3gmm s VAL 82 Ca -0.01 -0.74 -0.00 0.00 0.00 0.00 0.00 61.98 61.22 3gmm s VAL 82 Cb -0.13 -1.30 -0.01 0.00 0.00 0.00 0.00 36.38 34.95 3gmm s VAL 82 CO 0.03 0.43 -0.14 -0.54 0.00 0.00 0.00 175.10 174.89 3gmm s LYS 83 N 0.12 3.28 -0.03 2.72 1.02 0.23 -1.30 119.74 125.79 3gmm s LYS 83 Ca -0.06 -0.72 -0.13 0.00 0.02 0.00 0.00 55.97 55.08 3gmm s LYS 83 Cb -0.13 -2.66 0.02 0.00 -0.52 0.00 0.00 37.83 34.54 3gmm s LYS 83 CO 0.03 0.06 0.28 -1.58 -0.92 0.00 0.00 175.35 173.22 3gmm s HIS 84 N 0.74 -0.17 0.62 3.18 2.46 -1.26 -1.81 115.29 119.04 3gmm s HIS 84 Ca -0.06 0.31 0.34 0.00 0.47 0.00 0.00 55.06 56.12 3gmm s HIS 84 Cb -0.15 0.08 1.93 0.00 -0.13 0.00 0.00 32.58 34.31 3gmm s HIS 84 CO 0.01 -0.33 2.21 0.00 -2.47 0.00 0.00 174.74 174.17 3gmm h ALA 85 N 4.30 1.44 0.00 1.58 0.00 -1.93 -1.25 119.26 123.40 3gmm h ALA 85 Ca -0.29 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.62 3gmm h ALA 85 Cb 1.18 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.98 3gmm h ALA 85 CO 0.38 -0.13 0.00 -1.13 0.00 0.00 0.00 179.25 178.38 3gmm n SER 86 N -3.51 0.00 -4.15 0.00 3.41 -1.26 -4.76 113.62 103.35 3gmm n SER 86 Ca -0.01 0.44 -0.21 0.00 -0.26 0.00 0.00 58.87 58.83 3gmm n SER 86 Cb 0.18 -0.47 -0.14 0.00 -0.26 0.00 0.00 64.21 63.53 3gmm n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 3gmm s MET 87 N -2.95 1.03 0.24 4.33 1.00 -0.47 -4.90 119.30 117.58 3gmm s MET 87 Ca 0.09 -0.73 0.14 0.00 0.00 0.00 0.00 55.69 55.18 3gmm s MET 87 Cb 0.11 -1.04 0.01 0.00 0.00 0.00 0.00 34.83 33.90 3gmm s MET 87 CO 0.30 0.26 1.38 0.00 0.00 0.00 0.00 175.02 176.96 3gmm h ALA 88 N 5.08 0.62 -2.87 3.03 0.00 -1.85 -3.44 119.26 119.82 3gmm h ALA 88 Ca -0.38 -0.56 -0.41 0.00 0.00 0.00 0.00 54.91 53.56 3gmm h ALA 88 Cb 1.17 -0.07 -0.18 0.00 0.00 0.00 0.00 17.79 18.71 3gmm h ALA 88 CO 0.45 0.75 -0.76 -1.21 0.00 0.00 0.00 179.25 178.48 3gmm s GLU 89 N -2.91 1.02 0.46 0.00 0.41 -1.26 -5.11 118.70 111.31 3gmm s GLU 89 Ca 0.03 -1.24 -0.24 0.00 -0.41 0.00 0.00 54.97 53.11 3gmm s GLU 89 Cb 0.08 -0.89 -0.07 0.00 -1.78 0.00 0.00 34.13 31.47 3gmm s GLU 89 CO 0.76 0.17 1.30 -2.14 -0.49 0.00 0.00 175.26 174.86 3gmm s PRO 90 N -2.70 3.65 -0.14 0.39 0.02 -1.26 -4.86 135.00 130.09 3gmm s PRO 90 Ca 0.09 2.12 -0.04 0.00 0.02 0.00 0.00 61.00 63.19 3gmm s PRO 90 Cb -0.05 -2.52 -0.03 0.00 0.02 0.00 0.00 34.50 31.92 3gmm s PRO 90 CO 0.03 -0.74 -0.02 0.21 -0.33 0.00 0.00 177.00 176.15 3gmm s LYS 91 N -2.56 3.57 -0.07 5.54 2.20 -0.42 -4.93 119.74 123.07 3gmm s LYS 91 Ca 0.63 -0.47 0.05 0.00 -0.36 0.00 0.00 55.97 55.82 3gmm s LYS 91 Cb -0.37 -2.93 -0.00 0.00 -1.51 0.00 0.00 37.83 33.02 3gmm s LYS 91 CO 0.46 0.34 -0.22 0.99 -0.36 0.00 0.00 175.35 176.56 3gmm s THR 92 N 0.10 1.89 -0.15 3.43 2.01 -1.26 -0.97 115.64 120.68 3gmm s THR 92 Ca 0.01 -0.95 0.01 0.00 0.31 0.00 0.00 61.69 61.07 3gmm s THR 92 Cb -0.13 -1.62 0.02 0.00 0.01 0.00 0.00 72.50 70.78 3gmm s THR 92 CO 0.02 0.53 -0.18 -0.69 -0.69 0.00 0.00 174.62 173.61 3gmm s VAL 93 N 0.10 1.86 0.20 3.82 1.01 0.28 -4.96 120.40 122.71 3gmm s VAL 93 Ca -0.10 -0.83 -0.26 0.00 0.00 0.00 0.00 61.98 60.80 3gmm s VAL 93 Cb -0.15 -1.69 -0.08 0.00 0.00 0.00 0.00 36.38 34.46 3gmm s VAL 93 CO 0.05 0.51 0.81 -0.31 0.00 0.00 0.00 175.10 176.16 3gmm s TYR 94 N 1.20 3.88 0.25 5.22 1.51 -1.26 -0.74 117.35 127.40 3gmm s TYR 94 Ca 0.01 1.67 -0.31 0.00 -1.01 0.00 0.00 57.07 57.43 3gmm s TYR 94 Cb -0.14 -2.80 -0.11 0.00 -0.11 0.00 0.00 41.96 38.80 3gmm s TYR 94 CO -0.08 0.46 1.61 -0.46 -1.11 0.00 0.00 175.55 175.97 3gmm s TRP 95 N -1.23 2.86 -2.19 2.71 -0.00 0.28 -4.86 118.94 116.51 3gmm s TRP 95 Ca 0.39 0.66 0.18 0.00 -0.00 0.00 0.00 56.10 57.33 3gmm s TRP 95 Cb -0.23 -4.05 0.69 0.00 -0.00 0.00 0.00 33.47 29.89 3gmm s TRP 95 CO 0.27 -3.69 1.50 -0.40 -0.00 0.00 0.00 176.95 174.63 3gmm n ASP 96 N 2.93 1.49 0.00 5.86 5.75 -1.26 -4.75 116.55 126.57 3gmm n ASP 96 Ca 0.11 -1.74 0.00 0.00 -0.01 0.00 0.00 54.79 53.15 3gmm n ASP 96 Cb 0.37 -0.11 0.00 0.00 -1.03 0.00 0.00 41.12 40.35 3gmm n ASP 96 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 3gmm n ARG 97 N 0.22 0.00 0.00 0.11 1.74 -1.26 -4.77 116.66 112.70 3gmm n ARG 97 Ca 0.15 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.23 3gmm n ARG 97 Cb 0.29 -2.31 0.00 0.00 -1.02 0.00 0.00 32.46 29.42 3gmm n ARG 97 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 3gmm n ASP 98 N 0.00 1.61 0.00 0.55 8.00 -1.26 -4.96 116.55 120.49 3gmm n ASP 98 Ca 0.00 0.00 0.01 0.00 0.71 0.00 0.00 54.79 55.51 3gmm n ASP 98 Cb 0.00 0.00 0.09 0.00 -0.02 0.00 0.00 41.12 41.19 3gmm n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04