#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1gm1 s PRO 10 N 0.00 0.19 0.00 1.97 0.04 -1.26 -4.88 135.00 131.06 1gm1 s PRO 10 Ca 0.00 -0.48 0.00 0.00 0.04 0.00 0.00 61.00 60.56 1gm1 s PRO 10 Cb 0.00 -1.80 0.00 0.00 0.04 0.00 0.00 34.50 32.74 1gm1 s PRO 10 CO 0.00 -2.71 0.00 0.41 0.04 0.00 0.00 177.00 174.74 1gm1 n GLY 11 N -3.58 0.91 3.59 0.56 0.00 -1.08 -5.01 105.19 100.58 1gm1 n GLY 11 Ca 0.16 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.77 1gm1 n GLY 11 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1gm1 s ASP 12 N -1.68 6.50 0.13 1.61 2.15 -1.25 -4.90 116.67 119.22 1gm1 s ASP 12 Ca 0.00 0.33 -0.11 0.00 0.43 0.00 0.00 52.55 53.20 1gm1 s ASP 12 Cb 0.00 -2.35 -0.06 0.00 -0.30 0.00 0.00 42.92 40.20 1gm1 s ASP 12 CO 0.00 -0.60 0.47 0.42 -0.17 0.00 0.00 175.17 175.29 1gm1 s THR 13 N 2.80 5.00 -0.09 1.71 -4.23 -1.26 -0.40 115.64 119.17 1gm1 s THR 13 Ca 0.27 0.54 -0.07 0.00 -1.18 0.00 0.00 61.69 61.25 1gm1 s THR 13 Cb -0.14 -3.67 0.03 0.00 1.34 0.00 0.00 72.50 70.06 1gm1 s THR 13 CO 0.14 0.20 0.23 0.72 -0.54 0.00 0.00 174.62 175.37 1gm1 s PHE 14 N -1.51 -0.27 -0.09 3.99 -0.71 -0.21 -4.98 117.98 114.20 1gm1 s PHE 14 Ca 0.37 0.66 -0.05 0.00 -1.04 0.00 0.00 56.93 56.87 1gm1 s PHE 14 Cb -0.14 0.07 -0.04 0.00 -1.21 0.00 0.00 43.02 41.71 1gm1 s PHE 14 CO 0.19 -0.15 0.13 -1.21 -1.34 0.00 0.00 175.22 172.84 1gm1 s GLU 15 N 0.42 3.36 -0.18 1.99 2.02 -1.26 -2.06 118.70 122.99 1gm1 s GLU 15 Ca -0.02 -0.22 -0.01 0.00 0.02 0.00 0.00 54.97 54.74 1gm1 s GLU 15 Cb -0.04 -3.11 0.05 0.00 0.10 0.00 0.00 34.13 31.13 1gm1 s GLU 15 CO -0.02 0.75 -0.02 0.08 0.02 0.00 0.00 175.26 176.06 1gm1 s VAL 16 N -1.07 0.95 -0.94 2.63 1.01 -0.06 -5.00 120.40 117.92 1gm1 s VAL 16 Ca 0.17 -0.65 -0.02 0.00 0.00 0.00 0.00 61.98 61.48 1gm1 s VAL 16 Cb -0.12 -1.24 0.26 0.00 0.00 0.00 0.00 36.38 35.29 1gm1 s VAL 16 CO 0.07 -0.00 1.05 -0.62 0.00 0.00 0.00 175.10 175.59 1gm1 n GLU 17 N 4.91 3.34 -3.53 2.72 1.02 -1.26 -0.32 120.64 127.53 1gm1 n GLU 17 Ca -0.11 -4.54 -0.37 0.00 -0.02 0.00 0.00 57.16 52.12 1gm1 n GLU 17 Cb 0.47 -2.44 -0.06 0.00 -0.02 0.00 0.00 31.44 29.39 1gm1 n GLU 17 CO 0.00 0.00 0.00 -1.17 1.18 0.00 0.00 177.13 177.14 1gm1 s LEU 18 N -2.01 4.36 -0.00 -4.62 2.96 -0.06 -4.80 118.68 114.50 1gm1 s LEU 18 Ca 0.31 0.73 -0.01 0.00 -0.22 0.00 0.00 54.13 54.94 1gm1 s LEU 18 Cb 0.00 -2.47 -0.04 0.00 0.50 0.00 0.00 46.19 44.18 1gm1 s LEU 18 CO -0.03 0.21 0.13 0.00 -1.32 0.00 0.00 176.35 175.34 1gm1 s ALA 19 N -0.29 3.75 0.72 5.97 0.00 -1.26 0.52 121.76 131.17 1gm1 s ALA 19 Ca 0.21 -0.83 -0.12 0.00 0.00 0.00 0.00 51.96 51.21 1gm1 s ALA 19 Cb -0.15 -1.71 0.03 0.00 0.00 0.00 0.00 23.12 21.30 1gm1 s ALA 19 CO 0.09 0.72 1.09 0.15 0.00 0.00 0.00 175.76 177.81 1gm1 s LYS 20 N -1.88 2.54 -0.06 0.00 1.02 -0.67 -4.86 119.74 115.83 1gm1 s LYS 20 Ca 0.25 1.24 0.00 0.00 0.02 0.00 0.00 55.97 57.48 1gm1 s LYS 20 Cb -0.12 -1.93 0.02 0.00 -0.52 0.00 0.00 37.83 35.28 1gm1 s LYS 20 CO 0.17 -1.44 -0.03 -0.08 -0.92 0.00 0.00 175.35 173.05 1gm1 s THR 21 N -2.69 0.50 -1.59 2.17 -1.32 -1.12 -4.80 115.64 106.80 1gm1 s THR 21 Ca 0.63 -0.04 -0.15 0.00 -1.21 0.00 0.00 61.69 60.92 1gm1 s THR 21 Cb -0.18 -0.57 0.11 0.00 -1.51 0.00 0.00 72.50 70.35 1gm1 s THR 21 CO 0.50 0.24 0.88 -0.67 -2.21 0.00 0.00 174.62 173.36 1gm1 n ASP 22 N 4.48 -3.95 0.00 8.08 2.03 -1.26 -1.84 116.55 124.09 1gm1 n ASP 22 Ca -0.18 -0.88 0.00 0.00 0.52 0.00 0.00 54.79 54.25 1gm1 n ASP 22 Cb 0.50 -3.42 0.00 0.00 -0.72 0.00 0.00 41.12 37.49 1gm1 n ASP 22 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1gm1 n GLY 23 N -1.59 2.83 3.70 0.27 0.00 -1.26 -5.00 105.19 104.14 1gm1 n GLY 23 Ca 0.03 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.72 1gm1 n GLY 23 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1gm1 s SER 24 N -3.89 5.25 -0.14 1.61 0.15 -0.77 -5.02 113.70 110.90 1gm1 s SER 24 Ca 0.00 0.05 -0.14 0.00 0.70 0.00 0.00 55.95 56.56 1gm1 s SER 24 Cb 0.00 -1.42 -0.05 0.00 -1.71 0.00 0.00 66.02 62.85 1gm1 s SER 24 CO 0.00 0.29 -0.27 0.18 1.20 0.00 0.00 173.24 174.65 1gm1 n LEU 25 N 1.46 1.50 0.00 3.45 4.77 -1.26 -2.77 117.00 124.14 1gm1 n LEU 25 Ca -0.15 0.26 0.00 0.00 -0.03 0.00 0.00 56.01 56.09 1gm1 n LEU 25 Cb 0.53 -0.69 0.00 0.00 -2.33 0.00 0.00 43.42 40.93 1gm1 n LEU 25 CO 0.34 -0.33 0.00 0.61 -1.33 0.00 0.00 177.39 176.68 1gm1 n GLY 26 N 1.47 0.84 3.14 -0.72 0.00 -1.26 0.21 105.19 108.88 1gm1 n GLY 26 Ca -0.11 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.79 1gm1 n GLY 26 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 1gm1 s ILE 27 N -0.81 -0.01 -0.14 -0.61 2.07 -1.26 -1.28 121.20 119.15 1gm1 s ILE 27 Ca 0.00 0.03 -0.05 0.00 -1.41 0.00 0.00 60.65 59.23 1gm1 s ILE 27 Cb 0.00 -0.39 -0.04 0.00 0.13 0.00 0.00 42.46 42.16 1gm1 s ILE 27 CO 0.00 0.01 0.03 -0.44 -1.91 0.00 0.00 174.94 172.63 1gm1 s SER 28 N 0.44 5.41 0.43 4.50 0.01 -0.24 -4.96 113.70 119.28 1gm1 s SER 28 Ca -0.02 0.09 0.08 0.00 1.31 0.00 0.00 55.95 57.40 1gm1 s SER 28 Cb -0.04 -1.79 -0.02 0.00 0.21 0.00 0.00 66.02 64.38 1gm1 s SER 28 CO -0.02 0.26 0.37 0.68 0.41 0.00 0.00 173.24 174.93 1gm1 s VAL 29 N -0.14 2.55 0.09 3.43 -7.23 -1.26 -0.93 120.40 116.90 1gm1 s VAL 29 Ca 0.06 -1.38 -0.01 0.00 -1.81 0.00 0.00 61.98 58.83 1gm1 s VAL 29 Cb -0.12 -2.93 0.00 0.00 0.56 0.00 0.00 36.38 33.89 1gm1 s VAL 29 CO 0.02 0.00 0.14 1.07 -0.31 0.00 0.00 175.10 176.01 1gm1 n THR 30 N -1.54 0.00 0.00 5.32 5.66 0.55 -4.57 114.28 119.71 1gm1 n THR 30 Ca 0.03 -0.43 0.00 0.00 -3.05 0.00 0.00 64.05 60.60 1gm1 n THR 30 Cb 0.62 0.28 0.00 0.00 -1.55 0.00 0.00 70.33 69.68 1gm1 n THR 30 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1gm1 n GLY 31 N -0.15 0.24 0.00 1.09 0.00 -1.26 -0.44 105.19 104.67 1gm1 n GLY 31 Ca -0.00 -1.89 0.00 0.00 0.00 0.00 0.00 46.02 44.12 1gm1 n GLY 31 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1gm1 n GLY 32 N 0.00 2.57 0.17 -0.02 0.00 -0.90 -4.63 105.19 102.38 1gm1 n GLY 32 Ca 0.00 -1.68 -0.01 0.00 0.00 0.00 0.00 46.02 44.33 1gm1 n GLY 32 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1gm1 h VAL 33 N 0.00 1.35 -0.00 1.61 2.07 -1.84 -2.72 116.25 116.72 1gm1 h VAL 33 Ca 0.00 -1.70 0.00 0.00 0.82 0.00 0.00 66.70 65.82 1gm1 h VAL 33 Cb 0.00 1.87 0.00 0.00 -1.52 0.00 0.00 31.29 31.64 1gm1 h VAL 33 CO 0.00 0.50 -0.48 0.59 0.02 0.00 0.00 177.57 178.19 1gm1 n ASN 34 N -3.96 0.81 -4.79 0.57 3.02 -1.26 -4.85 115.26 104.80 1gm1 n ASN 34 Ca -0.02 -0.61 -0.35 0.00 -0.03 0.00 0.00 54.58 53.57 1gm1 n ASN 34 Cb 0.52 0.32 -0.05 0.00 -0.61 0.00 0.00 39.78 39.95 1gm1 n ASN 34 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 1gm1 s THR 35 N -2.82 4.05 -1.38 3.41 2.01 -1.03 -4.93 115.64 114.96 1gm1 s THR 35 Ca 0.15 1.48 -0.08 0.00 0.31 0.00 0.00 61.69 63.56 1gm1 s THR 35 Cb 0.18 -3.72 -0.04 0.00 0.01 0.00 0.00 72.50 68.93 1gm1 s THR 35 CO 0.66 -0.08 2.85 -1.20 -0.69 0.00 0.00 174.62 176.16 1gm1 n SER 36 N -0.16 8.24 -4.91 3.53 7.64 -1.26 -4.88 113.62 121.82 1gm1 n SER 36 Ca 0.05 -2.75 -0.32 0.00 1.01 0.00 0.00 58.87 56.86 1gm1 n SER 36 Cb 0.51 -1.48 -0.05 0.00 -1.01 0.00 0.00 64.21 62.19 1gm1 n SER 36 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 1gm1 s VAL 37 N 0.98 5.40 -0.36 0.44 0.11 -1.26 -5.04 120.40 120.67 1gm1 s VAL 37 Ca 0.65 -0.22 -0.28 0.00 -2.93 0.00 0.00 61.98 59.20 1gm1 s VAL 37 Cb 0.20 -3.58 -0.02 0.00 -1.53 0.00 0.00 36.38 31.45 1gm1 s VAL 37 CO -0.07 0.24 1.77 -0.13 -3.33 0.00 0.00 175.10 173.58 1gm1 s ARG 38 N -2.18 3.31 -0.05 1.54 1.81 -1.26 -4.21 118.95 117.91 1gm1 s ARG 38 Ca 0.31 1.33 -0.04 0.00 -1.72 0.00 0.00 55.73 55.61 1gm1 s ARG 38 Cb -0.13 -4.19 0.02 0.00 -0.45 0.00 0.00 34.95 30.19 1gm1 s ARG 38 CO 0.22 -1.89 0.08 1.58 -0.68 0.00 0.00 175.30 174.62 1gm1 n HIS 39 N 10.31 -2.84 -1.55 -0.53 -0.00 -1.26 -4.77 115.22 114.58 1gm1 n HIS 39 Ca 0.22 1.67 -0.19 0.00 0.46 0.00 0.00 57.72 59.88 1gm1 n HIS 39 Cb 0.47 -2.75 -0.08 0.00 -0.12 0.00 0.00 29.99 27.51 1gm1 n HIS 39 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1gm1 n GLY 40 N 1.99 -0.13 2.11 1.57 0.00 -1.26 -4.88 105.19 104.59 1gm1 n GLY 40 Ca -0.13 0.38 -0.13 0.00 0.00 0.00 0.00 46.02 46.13 1gm1 n GLY 40 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1gm1 n GLY 41 N 6.50 3.34 3.67 -0.02 0.00 -1.26 -4.69 105.19 112.73 1gm1 n GLY 41 Ca 0.48 -1.85 -0.35 0.00 0.00 0.00 0.00 46.02 44.30 1gm1 n GLY 41 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1gm1 s ILE 42 N -2.83 5.08 0.18 -0.61 -1.09 -1.26 -2.13 121.20 118.55 1gm1 s ILE 42 Ca 0.24 0.07 0.08 0.00 -2.23 0.00 0.00 60.65 58.82 1gm1 s ILE 42 Cb 0.01 -3.32 -0.04 0.00 -1.58 0.00 0.00 42.46 37.53 1gm1 s ILE 42 CO 0.17 0.43 -0.17 -0.31 -1.23 0.00 0.00 174.94 173.84 1gm1 s TYR 43 N 0.49 1.78 -0.14 3.97 2.02 0.41 -0.85 117.35 125.04 1gm1 s TYR 43 Ca 0.06 -0.50 -0.29 0.00 -0.37 0.00 0.00 57.07 55.96 1gm1 s TYR 43 Cb -0.12 -0.86 -0.02 0.00 -0.40 0.00 0.00 41.96 40.56 1gm1 s TYR 43 CO 0.00 0.35 1.25 0.08 -1.57 0.00 0.00 175.55 175.66 1gm1 s VAL 44 N -2.38 4.28 -0.14 0.71 1.01 -0.27 -0.33 120.40 123.29 1gm1 s VAL 44 Ca 0.18 1.56 -0.08 0.00 0.00 0.00 0.00 61.98 63.63 1gm1 s VAL 44 Cb -0.04 -4.00 -0.04 0.00 0.00 0.00 0.00 36.38 32.30 1gm1 s VAL 44 CO 0.07 -0.11 -0.12 0.50 0.00 0.00 0.00 175.10 175.44 1gm1 h LYS 45 N 8.05 0.00 -2.98 2.72 3.64 -1.28 0.73 116.57 127.45 1gm1 h LYS 45 Ca -0.28 0.00 -0.08 0.00 -1.27 0.00 0.00 60.65 59.03 1gm1 h LYS 45 Cb 1.11 0.00 -0.17 0.00 -0.41 0.00 0.00 32.23 32.77 1gm1 h LYS 45 CO 0.95 0.06 -0.09 0.00 -2.27 0.00 0.00 179.45 178.10 1gm1 s ALA 46 N -2.68 -1.05 -0.18 5.00 0.00 -0.92 -4.65 121.76 117.29 1gm1 s ALA 46 Ca -0.13 0.36 -0.03 0.00 0.00 0.00 0.00 51.96 52.16 1gm1 s ALA 46 Cb 0.02 0.34 -0.02 0.00 0.00 0.00 0.00 23.12 23.46 1gm1 s ALA 46 CO 0.20 -0.46 -0.06 -1.50 0.00 0.00 0.00 175.76 173.94 1gm1 s ILE 47 N -2.43 3.46 -0.08 0.00 1.10 -1.26 -1.08 121.20 120.91 1gm1 s ILE 47 Ca -0.06 -0.49 -0.30 0.00 -0.51 0.00 0.00 60.65 59.30 1gm1 s ILE 47 Cb -0.01 -2.53 -0.02 0.00 0.15 0.00 0.00 42.46 40.05 1gm1 s ILE 47 CO -0.02 0.47 1.11 -0.63 -2.11 0.00 0.00 174.94 173.76 1gm1 s ILE 48 N 0.82 4.51 0.18 2.00 -1.09 -0.41 -4.98 121.20 122.23 1gm1 s ILE 48 Ca -0.02 1.81 -0.33 0.00 -2.23 0.00 0.00 60.65 59.88 1gm1 s ILE 48 Cb -0.15 -4.16 -0.13 0.00 -1.58 0.00 0.00 42.46 36.44 1gm1 s ILE 48 CO 0.01 -0.00 1.61 -2.65 -1.23 0.00 0.00 174.94 172.68 1gm1 n PRO 49 N 5.14 2.32 -1.08 2.79 -0.02 -1.26 -2.28 135.00 140.61 1gm1 n PRO 49 Ca 0.10 0.84 -0.03 0.00 -2.02 0.00 0.00 63.50 62.39 1gm1 n PRO 49 Cb 0.47 -2.62 -0.01 0.00 -0.02 0.00 0.00 33.50 31.32 1gm1 n PRO 49 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 1gm1 n LYS 50 N 3.47 -0.57 -1.69 -0.52 4.01 -1.26 -5.04 118.16 116.55 1gm1 n LYS 50 Ca 0.16 0.39 -0.30 0.00 -0.51 0.00 0.00 58.31 58.05 1gm1 n LYS 50 Cb 0.31 -3.99 0.07 0.00 -0.51 0.00 0.00 35.03 30.91 1gm1 n LYS 50 CO 0.00 0.00 0.00 0.20 -1.11 0.00 0.00 177.40 176.49 1gm1 s GLY 51 N -2.37 1.63 0.13 0.72 0.00 -0.97 -4.86 107.32 101.60 1gm1 s GLY 51 Ca 0.00 -0.24 -0.29 0.00 0.00 0.00 0.00 44.72 44.20 1gm1 s GLY 51 CO 0.00 0.15 1.59 0.00 0.00 0.00 0.00 173.10 174.84 1gm1 h ALA 52 N -0.87 -0.56 -0.24 3.20 0.00 -0.88 -0.23 119.26 119.67 1gm1 h ALA 52 Ca -0.46 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.42 1gm1 h ALA 52 Cb 1.26 0.75 -0.01 0.00 0.00 0.00 0.00 17.79 19.79 1gm1 h ALA 52 CO 0.61 -0.91 0.07 0.00 0.00 0.00 0.00 179.25 179.02 1gm1 h ALA 53 N 0.16 0.32 -0.18 0.00 0.00 -0.52 -2.02 119.26 117.01 1gm1 h ALA 53 Ca 0.08 -0.15 0.03 0.00 0.00 0.00 0.00 54.91 54.86 1gm1 h ALA 53 Cb 0.62 -0.09 -0.06 0.00 0.00 0.00 0.00 17.79 18.26 1gm1 h ALA 53 CO -0.38 -0.04 -0.44 1.49 0.00 0.00 0.00 179.25 179.88 1gm1 h GLU 54 N 0.23 -0.41 0.00 0.00 4.22 -1.65 -3.07 114.58 113.90 1gm1 h GLU 54 Ca 0.08 0.03 -0.06 0.00 0.08 0.00 0.00 59.36 59.48 1gm1 h GLU 54 Cb 0.26 0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.59 1gm1 h GLU 54 CO -0.00 -0.27 -0.30 0.77 -2.18 0.00 0.00 179.01 177.02 1gm1 h SER 55 N -0.42 0.00 0.11 1.04 0.02 -1.04 -3.23 113.55 110.02 1gm1 h SER 55 Ca 0.04 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 60.98 1gm1 h SER 55 Cb 0.53 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.06 1gm1 h SER 55 CO -0.39 0.30 -0.10 -0.78 -1.14 0.00 0.00 176.83 174.72 1gm1 h ASP 56 N 0.00 -0.27 -0.03 3.07 1.82 -1.29 -3.48 116.42 116.24 1gm1 h ASP 56 Ca -0.00 0.02 0.00 0.00 -0.39 0.00 0.00 57.03 56.66 1gm1 h ASP 56 Cb 0.68 0.09 0.00 0.00 0.68 0.00 0.00 39.33 40.78 1gm1 h ASP 56 CO 0.04 -0.14 0.00 0.61 -1.61 0.00 0.00 179.24 178.14 1gm1 n GLY 57 N -1.11 0.58 0.09 -0.78 0.00 -1.17 -4.92 105.19 97.88 1gm1 n GLY 57 Ca -0.03 -0.77 -0.16 0.00 0.00 0.00 0.00 46.02 45.06 1gm1 n GLY 57 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1gm1 h ARG 58 N 0.00 0.14 -6.39 1.61 3.08 -1.92 -3.46 114.38 107.44 1gm1 h ARG 58 Ca 0.00 -0.20 -0.57 0.00 0.07 0.00 0.00 59.98 59.28 1gm1 h ARG 58 Cb 0.88 0.07 -0.04 0.00 0.08 0.00 0.00 29.97 30.95 1gm1 h ARG 58 CO 0.00 1.03 1.12 0.42 -1.07 0.00 0.00 179.97 181.47 1gm1 s ILE 59 N -2.60 3.79 0.28 2.04 1.01 -1.26 -5.00 121.20 119.46 1gm1 s ILE 59 Ca -0.16 0.84 0.11 0.00 0.00 0.00 0.00 60.65 61.44 1gm1 s ILE 59 Cb -0.01 -3.96 -0.05 0.00 0.01 0.00 0.00 42.46 38.46 1gm1 s ILE 59 CO 0.74 -0.53 -0.11 -1.00 0.00 0.00 0.00 174.94 174.04 1gm1 s HIS 60 N 5.56 2.46 0.19 3.97 3.76 -1.26 -4.92 115.29 125.04 1gm1 s HIS 60 Ca 0.67 -0.30 -0.32 0.00 -0.15 0.00 0.00 55.06 54.96 1gm1 s HIS 60 Cb -0.19 -1.10 -0.11 0.00 1.11 0.00 0.00 32.58 32.29 1gm1 s HIS 60 CO 0.31 0.67 1.71 0.21 -0.85 0.00 0.00 174.74 176.78 1gm1 s LYS 61 N -3.58 4.14 0.00 1.40 2.20 -1.26 -2.58 119.74 120.05 1gm1 s LYS 61 Ca 0.31 2.56 0.00 0.00 -0.36 0.00 0.00 55.97 58.48 1gm1 s LYS 61 Cb -0.05 -3.14 0.00 0.00 -1.51 0.00 0.00 37.83 33.13 1gm1 s LYS 61 CO 0.17 -0.74 0.00 0.41 -0.36 0.00 0.00 175.35 174.83 1gm1 n GLY 62 N 3.97 1.32 3.88 5.54 0.00 0.25 -4.97 105.19 115.19 1gm1 n GLY 62 Ca 0.16 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.88 1gm1 n GLY 62 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1gm1 s ASP 63 N -3.12 5.78 -0.22 1.61 1.01 -1.07 -4.50 116.67 116.17 1gm1 s ASP 63 Ca 0.00 1.19 -0.07 0.00 0.71 0.00 0.00 52.55 54.38 1gm1 s ASP 63 Cb 0.00 -2.12 -0.03 0.00 1.01 0.00 0.00 42.92 41.78 1gm1 s ASP 63 CO 0.00 -1.11 0.05 -0.60 0.21 0.00 0.00 175.17 173.72 1gm1 s ARG 64 N -5.23 3.73 -0.20 8.23 3.52 -0.41 -1.11 118.95 127.47 1gm1 s ARG 64 Ca 0.56 -0.46 -0.21 0.00 -0.13 0.00 0.00 55.73 55.50 1gm1 s ARG 64 Cb -0.11 -3.22 -0.02 0.00 -1.56 0.00 0.00 34.95 30.03 1gm1 s ARG 64 CO 0.52 -0.01 0.63 0.08 -0.81 0.00 0.00 175.30 175.71 1gm1 s VAL 65 N 1.11 5.02 -0.20 7.11 1.01 -0.02 -0.62 120.40 133.80 1gm1 s VAL 65 Ca 0.04 1.19 -0.09 0.00 0.00 0.00 0.00 61.98 63.12 1gm1 s VAL 65 Cb -0.14 -3.95 -0.20 0.00 0.00 0.00 0.00 36.38 32.09 1gm1 s VAL 65 CO 0.03 0.10 0.05 0.18 0.00 0.00 0.00 175.10 175.46 1gm1 n LEU 66 N 5.08 2.43 -3.73 3.92 7.99 -0.34 -4.40 117.00 127.95 1gm1 n LEU 66 Ca -0.01 0.19 -0.13 0.00 -0.01 0.00 0.00 56.01 56.05 1gm1 n LEU 66 Cb 0.50 -0.98 -0.10 0.00 -0.11 0.00 0.00 43.42 42.72 1gm1 n LEU 66 CO 0.44 0.70 0.06 0.00 -1.51 0.00 0.00 177.39 177.08 1gm1 s ALA 67 N -2.50 -0.97 -0.17 -1.18 0.00 -0.84 -1.21 121.76 114.89 1gm1 s ALA 67 Ca -0.30 1.18 -0.03 0.00 0.00 0.00 0.00 51.96 52.81 1gm1 s ALA 67 Cb 0.09 -0.69 -0.02 0.00 0.00 0.00 0.00 23.12 22.49 1gm1 s ALA 67 CO 0.64 -0.20 -0.07 0.08 0.00 0.00 0.00 175.76 176.21 1gm1 s VAL 68 N 0.45 3.48 -0.48 0.00 1.01 -0.57 -1.35 120.40 122.94 1gm1 s VAL 68 Ca -0.02 -0.49 0.00 0.00 0.00 0.00 0.00 61.98 61.47 1gm1 s VAL 68 Cb -0.04 -2.53 0.00 0.00 0.00 0.00 0.00 36.38 33.81 1gm1 s VAL 68 CO -0.02 0.48 0.00 -3.20 0.00 0.00 0.00 175.10 172.36 1gm1 n ASN 69 N 3.94 -4.25 0.00 3.32 2.85 0.73 -1.04 115.26 120.82 1gm1 n ASN 69 Ca -0.18 0.11 0.00 0.00 -0.11 0.00 0.00 54.58 54.40 1gm1 n ASN 69 Cb 0.52 -2.15 0.00 0.00 1.24 0.00 0.00 39.78 39.39 1gm1 n ASN 69 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1gm1 n GLY 70 N -1.50 0.93 3.67 8.20 0.00 -1.22 -4.95 105.19 110.31 1gm1 n GLY 70 Ca -0.05 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.58 1gm1 n GLY 70 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1gm1 s VAL 71 N -3.73 5.11 0.18 1.61 1.01 -0.21 -4.97 120.40 119.41 1gm1 s VAL 71 Ca 0.00 0.95 -0.30 0.00 0.00 0.00 0.00 61.98 62.63 1gm1 s VAL 71 Cb 0.00 -3.84 -0.08 0.00 0.00 0.00 0.00 36.38 32.46 1gm1 s VAL 71 CO 0.00 0.19 1.19 -0.44 0.00 0.00 0.00 175.10 176.04 1gm1 s SER 72 N 1.11 7.10 -0.22 3.32 0.01 -1.26 -1.51 113.70 122.25 1gm1 s SER 72 Ca 0.24 2.22 0.00 0.00 1.31 0.00 0.00 55.95 59.72 1gm1 s SER 72 Cb -0.15 -2.61 0.19 0.00 0.21 0.00 0.00 66.02 63.67 1gm1 s SER 72 CO 0.10 -0.36 1.77 0.18 0.41 0.00 0.00 173.24 175.33 1gm1 n LEU 73 N 2.52 5.55 -4.64 2.44 4.77 -0.35 -4.95 117.00 122.33 1gm1 n LEU 73 Ca 0.04 -2.80 -0.43 0.00 -0.03 0.00 0.00 56.01 52.80 1gm1 n LEU 73 Cb 0.45 -0.91 -0.02 0.00 -2.33 0.00 0.00 43.42 40.60 1gm1 n LEU 73 CO 0.56 1.00 1.22 -1.61 -1.33 0.00 0.00 177.39 177.23 1gm1 s GLU 74 N -1.34 3.99 -0.23 3.23 2.02 -1.26 -2.22 118.70 122.89 1gm1 s GLU 74 Ca 0.23 1.60 0.00 0.00 0.02 0.00 0.00 54.97 56.82 1gm1 s GLU 74 Cb 0.18 -3.91 0.00 0.00 0.10 0.00 0.00 34.13 30.50 1gm1 s GLU 74 CO 0.01 -1.03 0.00 0.41 0.02 0.00 0.00 175.26 174.67 1gm1 n GLY 75 N 4.21 0.52 3.77 -1.39 0.00 -1.26 -5.00 105.19 106.04 1gm1 n GLY 75 Ca 0.16 -0.23 -0.38 0.00 0.00 0.00 0.00 46.02 45.57 1gm1 n GLY 75 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1gm1 s ALA 76 N -1.85 3.14 0.84 4.61 0.00 -0.94 -4.91 121.76 122.64 1gm1 s ALA 76 Ca 0.00 0.97 -0.12 0.00 0.00 0.00 0.00 51.96 52.81 1gm1 s ALA 76 Cb 0.00 -3.38 0.12 0.00 0.00 0.00 0.00 23.12 19.86 1gm1 s ALA 76 CO 0.00 -0.55 1.19 0.95 0.00 0.00 0.00 175.76 177.35 1gm1 s THR 77 N -1.43 2.06 0.12 0.00 -4.23 -1.26 -4.09 115.64 106.82 1gm1 s THR 77 Ca 0.58 -0.09 -0.19 0.00 -1.18 0.00 0.00 61.69 60.81 1gm1 s THR 77 Cb -0.30 -2.97 -0.06 0.00 1.34 0.00 0.00 72.50 70.50 1gm1 s THR 77 CO 0.38 0.00 1.77 -0.74 -0.54 0.00 0.00 174.62 175.49 1gm1 h HIS 78 N -1.15 0.22 -0.36 3.99 2.76 -1.92 -2.49 115.15 116.20 1gm1 h HIS 78 Ca -0.45 0.01 0.05 0.00 -2.20 0.00 0.00 60.37 57.78 1gm1 h HIS 78 Cb 1.29 -0.07 -0.04 0.00 1.55 0.00 0.00 27.41 30.13 1gm1 h HIS 78 CO -0.24 0.13 0.09 -0.22 -1.30 0.00 0.00 177.93 176.40 1gm1 h LYS 79 N 0.25 0.22 -0.33 5.26 3.11 -1.97 -2.15 116.57 120.96 1gm1 h LYS 79 Ca 0.08 -0.01 0.02 0.00 -2.81 0.00 0.00 60.65 57.92 1gm1 h LYS 79 Cb -0.00 -0.05 -0.02 0.00 -1.00 0.00 0.00 32.23 31.15 1gm1 h LYS 79 CO -0.04 0.14 0.18 0.37 -2.81 0.00 0.00 179.45 177.29 1gm1 h GLN 80 N 0.23 0.36 -0.33 1.90 4.15 -1.89 0.67 115.11 120.19 1gm1 h GLN 80 Ca 0.17 -0.02 -0.09 0.00 0.77 0.00 0.00 58.65 59.48 1gm1 h GLN 80 Cb 0.18 -0.08 -0.02 0.00 0.21 0.00 0.00 27.48 27.77 1gm1 h GLN 80 CO -0.20 0.24 -0.15 0.00 -1.93 0.00 0.00 178.83 176.78 1gm1 h ALA 81 N 1.16 1.12 -0.26 3.38 0.00 -1.45 -2.24 119.26 120.96 1gm1 h ALA 81 Ca 0.13 -0.31 -0.06 0.00 0.00 0.00 0.00 54.91 54.68 1gm1 h ALA 81 Cb 0.02 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 1gm1 h ALA 81 CO -0.08 0.55 -0.08 0.28 0.00 0.00 0.00 179.25 179.93 1gm1 h VAL 82 N 0.53 1.29 -0.94 0.00 2.07 -0.77 0.11 116.25 118.54 1gm1 h VAL 82 Ca 0.09 -1.11 0.04 0.00 0.82 0.00 0.00 66.70 66.54 1gm1 h VAL 82 Cb 0.57 1.47 -0.06 0.00 -1.52 0.00 0.00 31.29 31.76 1gm1 h VAL 82 CO 0.04 0.35 0.61 -0.33 0.02 0.00 0.00 177.57 178.25 1gm1 h GLU 83 N 0.26 1.14 -0.53 1.57 5.08 -0.86 0.73 114.58 121.97 1gm1 h GLU 83 Ca 0.06 -0.07 -0.10 0.00 -1.00 0.00 0.00 59.36 58.26 1gm1 h GLU 83 Cb 0.56 -0.26 -0.02 0.00 0.50 0.00 0.00 28.75 29.53 1gm1 h GLU 83 CO 0.03 0.76 -0.06 1.15 -1.00 0.00 0.00 179.01 179.89 1gm1 h THR 84 N 1.18 1.26 -0.04 1.13 2.02 -1.12 0.10 112.91 117.45 1gm1 h THR 84 Ca 0.37 -1.18 -0.15 0.00 0.77 0.00 0.00 66.41 66.23 1gm1 h THR 84 Cb 0.01 0.92 -0.01 0.00 -1.74 0.00 0.00 68.15 67.32 1gm1 h THR 84 CO -0.12 0.42 -0.64 -0.07 0.37 0.00 0.00 175.52 175.47 1gm1 h LEU 85 N 0.86 0.17 -0.34 2.58 3.38 -0.48 -3.23 115.31 118.25 1gm1 h LEU 85 Ca 0.15 -0.10 -0.12 0.00 0.09 0.00 0.00 57.88 57.90 1gm1 h LEU 85 Cb 0.59 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.28 1gm1 h LEU 85 CO 0.04 0.76 -0.24 0.03 0.09 0.00 0.00 178.44 179.11 1gm1 h ARG 86 N 0.10 0.76 -2.86 1.13 -0.00 -0.57 -3.28 114.38 109.67 1gm1 h ARG 86 Ca -0.01 -0.37 -0.55 0.00 -0.50 0.00 0.00 59.98 58.55 1gm1 h ARG 86 Cb 1.15 -0.00 0.01 0.00 0.00 0.00 0.00 29.97 31.13 1gm1 h ARG 86 CO 0.09 0.99 2.98 -1.71 0.00 0.00 0.00 179.97 182.33 1gm1 n ASN 87 N -4.25 7.75 -4.68 7.04 2.85 0.34 -4.84 115.26 119.47 1gm1 n ASN 87 Ca -0.03 -2.52 -0.33 0.00 -0.11 0.00 0.00 54.58 51.59 1gm1 n ASN 87 Cb 0.45 -1.48 -0.09 0.00 1.24 0.00 0.00 39.78 39.90 1gm1 n ASN 87 CO 0.00 0.00 0.00 0.42 -2.11 0.00 0.00 177.26 175.57 1gm1 s THR 88 N 2.08 4.18 0.00 -0.44 -4.23 -1.24 -4.92 115.64 111.07 1gm1 s THR 88 Ca 0.66 -0.54 0.00 0.00 -1.18 0.00 0.00 61.69 60.63 1gm1 s THR 88 Cb 0.20 -2.85 0.00 0.00 1.34 0.00 0.00 72.50 71.19 1gm1 s THR 88 CO -0.05 0.42 0.00 0.61 -0.54 0.00 0.00 174.62 175.06 1gm1 n GLY 89 N 1.52 1.33 0.37 3.99 0.00 -1.26 -5.00 105.19 106.14 1gm1 n GLY 89 Ca -0.15 -1.55 -0.17 0.00 0.00 0.00 0.00 46.02 44.15 1gm1 n GLY 89 CO 0.00 0.00 0.00 -1.61 0.00 0.00 0.00 173.32 171.71 1gm1 h GLN 90 N 0.00 -0.88 -5.82 1.61 4.15 -1.99 -3.44 115.11 108.74 1gm1 h GLN 90 Ca 0.00 0.06 -0.66 0.00 0.77 0.00 0.00 58.65 58.82 1gm1 h GLN 90 Cb 0.00 0.20 -0.09 0.00 0.21 0.00 0.00 27.48 27.80 1gm1 h GLN 90 CO 0.00 -0.55 -0.53 0.54 -1.93 0.00 0.00 178.83 176.36 1gm1 s VAL 91 N -5.51 5.11 -0.22 2.39 0.11 -1.26 -1.67 120.40 119.34 1gm1 s VAL 91 Ca -0.17 -0.09 0.01 0.00 -2.93 0.00 0.00 61.98 58.81 1gm1 s VAL 91 Cb 0.03 -3.27 0.05 0.00 -1.53 0.00 0.00 36.38 31.65 1gm1 s VAL 91 CO 0.56 0.49 -0.09 -0.69 -3.33 0.00 0.00 175.10 172.05 1gm1 s VAL 92 N -1.10 1.67 -0.45 2.04 1.01 0.18 -4.97 120.40 118.79 1gm1 s VAL 92 Ca 0.19 -1.17 -0.17 0.00 0.00 0.00 0.00 61.98 60.83 1gm1 s VAL 92 Cb -0.12 -1.82 0.04 0.00 0.00 0.00 0.00 36.38 34.48 1gm1 s VAL 92 CO 0.09 0.05 0.44 -2.28 0.00 0.00 0.00 175.10 173.40 1gm1 s HIS 93 N 1.36 3.17 0.02 5.22 2.46 -1.26 -0.89 115.29 125.38 1gm1 s HIS 93 Ca -0.04 -0.56 0.01 0.00 0.47 0.00 0.00 55.06 54.94 1gm1 s HIS 93 Cb -0.18 -3.03 -0.04 0.00 -0.13 0.00 0.00 32.58 29.21 1gm1 s HIS 93 CO -0.07 -0.77 0.06 -0.51 -2.47 0.00 0.00 174.74 170.99 1gm1 s LEU 94 N 2.05 3.79 -0.15 8.88 1.43 0.57 -0.19 118.68 135.06 1gm1 s LEU 94 Ca 0.10 0.07 0.01 0.00 -1.03 0.00 0.00 54.13 53.28 1gm1 s LEU 94 Cb -0.19 -2.28 -0.00 0.00 0.03 0.00 0.00 46.19 43.75 1gm1 s LEU 94 CO 0.11 0.25 -0.16 -0.22 0.23 0.00 0.00 176.35 176.56 1gm1 s LEU 95 N -1.88 2.48 0.14 1.79 2.96 -0.46 -0.88 118.68 122.84 1gm1 s LEU 95 Ca 0.24 -0.45 -0.08 0.00 -0.22 0.00 0.00 54.13 53.61 1gm1 s LEU 95 Cb -0.12 -1.56 -0.01 0.00 0.50 0.00 0.00 46.19 45.01 1gm1 s LEU 95 CO 0.15 0.10 0.24 -1.48 -1.32 0.00 0.00 176.35 174.05 1gm1 s LEU 96 N 0.70 1.14 0.02 -0.68 0.05 -0.88 -1.20 118.68 117.83 1gm1 s LEU 96 Ca -0.07 -0.84 0.07 0.00 0.05 0.00 0.00 54.13 53.34 1gm1 s LEU 96 Cb -0.16 1.08 -0.02 0.00 -2.05 0.00 0.00 46.19 45.04 1gm1 s LEU 96 CO 0.02 -0.84 -0.22 -0.70 -0.55 0.00 0.00 176.35 174.06 1gm1 s GLU 97 N -3.95 1.59 -0.34 1.48 2.12 0.21 -1.05 118.70 118.76 1gm1 s GLU 97 Ca 0.15 -0.92 -0.29 0.00 0.36 0.00 0.00 54.97 54.27 1gm1 s GLU 97 Cb 0.04 -1.66 0.00 0.00 0.26 0.00 0.00 34.13 32.77 1gm1 s GLU 97 CO -0.03 0.44 1.39 0.21 -0.54 0.00 0.00 175.26 176.73 1gm1 s LYS 98 N -0.96 3.73 0.18 4.30 2.47 0.46 -1.29 119.74 128.64 1gm1 s LYS 98 Ca 0.09 1.15 -0.31 0.00 -1.56 0.00 0.00 55.97 55.34 1gm1 s LYS 98 Cb -0.09 -3.97 -0.17 0.00 -1.46 0.00 0.00 37.83 32.15 1gm1 s LYS 98 CO 0.01 -1.36 0.78 0.41 0.16 0.00 0.00 175.35 175.36 1gm1 n GLY 99 N 4.72 -1.00 0.00 5.54 0.00 -1.26 -2.62 105.19 110.57 1gm1 n GLY 99 Ca 0.16 0.43 0.00 0.00 0.00 0.00 0.00 46.02 46.61 1gm1 n GLY 99 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1gm1 n GLN 100 N 1.14 -0.53 -4.54 1.61 7.27 -1.26 -4.50 117.38 116.57 1gm1 n GLN 100 Ca 0.16 0.00 -0.22 0.00 0.07 0.00 0.00 57.00 57.01 1gm1 n GLN 100 Cb 0.24 0.00 -0.16 0.00 2.41 0.00 0.00 30.24 32.73 1gm1 n GLN 100 CO 0.00 0.00 0.00 0.54 0.07 0.00 0.00 177.06 177.67 1gm1 s VAL 101 N -0.53 1.00 -2.00 1.69 0.11 -1.26 -4.97 120.40 114.44 1gm1 s VAL 101 Ca 0.00 -0.48 0.23 0.00 -2.93 0.00 0.00 61.98 58.80 1gm1 s VAL 101 Cb 0.00 -0.87 0.65 0.00 -1.53 0.00 0.00 36.38 34.63 1gm1 s VAL 101 CO 0.00 0.30 1.74 -0.81 -3.33 0.00 0.00 175.10 173.00