#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gxy n GLY 2 N 0.00 0.81 2.20 -0.72 0.00 -1.26 -4.96 105.19 101.26 3gxy n GLY 2 Ca 0.00 -0.83 -0.10 0.00 0.00 0.00 0.00 46.02 45.08 3gxy n GLY 2 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3gxy n LYS 3 N 10.96 -0.82 0.05 1.61 4.76 -1.26 -4.94 118.16 128.52 3gxy n LYS 3 Ca 0.00 0.52 0.01 0.00 -2.87 0.00 0.00 58.31 55.96 3gxy n LYS 3 Cb 0.00 -4.58 0.33 0.00 -1.84 0.00 0.00 35.03 28.93 3gxy n LYS 3 CO 0.00 0.00 0.00 0.27 -1.37 0.00 0.00 177.40 176.30 3gxy h PHE 4 N 0.00 0.42 0.00 2.13 -0.00 -2.00 -2.97 116.94 114.52 3gxy h PHE 4 Ca -0.24 -0.05 0.00 0.00 -0.00 0.00 0.00 57.97 57.68 3gxy h PHE 4 Cb 1.16 -0.12 0.00 0.00 -0.00 0.00 0.00 35.95 36.99 3gxy h PHE 4 CO 0.28 0.48 0.00 0.66 -0.00 0.00 0.00 178.31 179.73 3gxy h SER 5 N 0.39 0.00 0.96 -0.68 4.64 -1.92 -1.65 113.55 115.28 3gxy h SER 5 Ca 0.08 0.00 -0.05 0.00 -0.47 0.00 0.00 61.79 61.35 3gxy h SER 5 Cb 0.37 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.46 3gxy h SER 5 CO 0.02 0.00 -0.22 1.56 -0.87 0.00 0.00 176.83 177.32 3gxy h GLN 6 N 0.00 0.00 0.00 4.77 4.20 -1.94 -3.33 115.11 118.81 3gxy h GLN 6 Ca 0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 3gxy h GLN 6 Cb 0.05 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.83 3gxy h GLN 6 CO 0.00 0.22 -0.11 0.25 -0.67 0.00 0.00 178.83 178.52 3gxy n THR 7 N -3.37 0.00 -4.40 -0.54 -2.24 -0.70 -5.07 114.28 97.96 3gxy n THR 7 Ca 0.00 0.00 -0.21 0.00 -2.27 0.00 0.00 64.05 61.58 3gxy n THR 7 Cb 0.43 0.89 -0.10 0.00 -2.10 0.00 0.00 70.33 69.45 3gxy n THR 7 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3gxy s TYR 9 N -2.84 0.90 -1.32 0.00 1.13 0.23 -4.80 117.35 110.65 3gxy s TYR 9 Ca 0.26 -1.17 -0.00 0.00 -1.41 0.00 0.00 57.07 54.74 3gxy s TYR 9 Cb -0.01 -0.02 0.00 0.00 -1.10 0.00 0.00 41.96 40.83 3gxy s TYR 9 CO 0.10 -1.09 0.68 -1.71 -2.51 0.00 0.00 175.55 171.01 3gxy n ASN 10 N -1.14 -1.17 -4.88 -0.18 5.15 -1.26 -1.24 115.26 110.55 3gxy n ASN 10 Ca 0.00 -0.84 -0.30 0.00 -0.60 0.00 0.00 54.58 52.84 3gxy n ASN 10 Cb 0.62 -3.94 0.02 0.00 -0.53 0.00 0.00 39.78 35.95 3gxy n ASN 10 CO 0.00 0.00 0.00 -0.44 1.40 0.00 0.00 177.26 178.22 3gxy s SER 11 N -4.33 5.95 -0.07 1.20 0.01 -1.26 -4.34 113.70 110.86 3gxy s SER 11 Ca 0.02 1.28 -0.27 0.00 1.31 0.00 0.00 55.95 58.30 3gxy s SER 11 Cb -0.01 -2.26 0.06 0.00 0.21 0.00 0.00 66.02 64.02 3gxy s SER 11 CO 0.82 -1.02 0.61 0.00 0.41 0.00 0.00 173.24 174.06 3gxy s ALA 12 N -3.22 -1.58 -0.08 1.44 0.00 0.04 -4.98 121.76 113.39 3gxy s ALA 12 Ca 0.56 1.23 0.03 0.00 0.00 0.00 0.00 51.96 53.77 3gxy s ALA 12 Cb -0.11 -0.15 -0.02 0.00 0.00 0.00 0.00 23.12 22.84 3gxy s ALA 12 CO 0.53 -0.34 -0.15 0.42 0.00 0.00 0.00 175.76 176.21 3gxy s ILE 13 N -0.98 2.96 -0.29 0.00 -1.09 -1.26 -1.33 121.20 119.20 3gxy s ILE 13 Ca -0.10 -0.74 -0.03 0.00 -2.23 0.00 0.00 60.65 57.55 3gxy s ILE 13 Cb -0.02 -2.18 0.11 0.00 -1.58 0.00 0.00 42.46 38.79 3gxy s ILE 13 CO 0.08 0.57 0.16 -1.58 -1.23 0.00 0.00 174.94 172.93 3gxy s GLN 14 N -0.32 0.23 7.26 2.79 2.00 -0.00 -4.97 119.66 126.65 3gxy s GLN 14 Ca 0.03 -0.52 0.00 0.00 -2.00 0.00 0.00 55.36 52.87 3gxy s GLN 14 Cb -0.13 -1.09 0.00 0.00 0.80 0.00 0.00 33.01 32.60 3gxy s GLN 14 CO 0.03 -1.03 0.00 0.41 -0.50 0.00 0.00 175.29 174.19 3gxy n GLY 15 N 5.19 2.65 0.37 2.59 0.00 -1.26 -2.43 105.19 112.30 3gxy n GLY 15 Ca -0.04 -0.07 0.03 0.00 0.00 0.00 0.00 46.02 45.94 3gxy n GLY 15 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3gxy n SER 16 N 9.75 2.35 -4.65 1.61 3.41 -1.26 -4.96 113.62 119.86 3gxy n SER 16 Ca 0.00 -1.84 -0.37 0.00 -0.26 0.00 0.00 58.87 56.40 3gxy n SER 16 Cb 0.00 -0.11 -0.09 0.00 -0.26 0.00 0.00 64.21 63.75 3gxy n SER 16 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 3gxy s VAL 17 N -0.90 5.30 -0.04 -3.33 1.01 -1.02 0.30 120.40 121.72 3gxy s VAL 17 Ca 0.13 0.34 -0.16 0.00 0.00 0.00 0.00 61.98 62.29 3gxy s VAL 17 Cb 0.07 -3.58 -0.05 0.00 0.00 0.00 0.00 36.38 32.82 3gxy s VAL 17 CO 0.10 0.30 0.43 -0.22 0.00 0.00 0.00 175.10 175.71 3gxy s LEU 18 N 1.26 4.40 -0.00 3.92 2.96 -0.59 -0.82 118.68 129.80 3gxy s LEU 18 Ca 0.11 0.90 0.03 0.00 -0.22 0.00 0.00 54.13 54.95 3gxy s LEU 18 Cb -0.14 -2.62 -0.01 0.00 0.50 0.00 0.00 46.19 43.91 3gxy s LEU 18 CO 0.06 0.20 -0.11 -0.89 -1.32 0.00 0.00 176.35 174.30 3gxy s THR 19 N -0.42 0.85 0.18 3.68 2.01 -0.44 -1.09 115.64 120.41 3gxy s THR 19 Ca 0.24 -0.52 -0.22 0.00 0.31 0.00 0.00 61.69 61.50 3gxy s THR 19 Cb -0.16 -0.72 0.06 0.00 0.01 0.00 0.00 72.50 71.69 3gxy s THR 19 CO 0.12 0.19 0.61 -0.55 -0.69 0.00 0.00 174.62 174.30 3gxy s SER 20 N -0.38 -0.49 -0.18 3.53 0.15 -0.96 -0.78 113.70 114.60 3gxy s SER 20 Ca 0.03 -0.14 -0.04 0.00 0.70 0.00 0.00 55.95 56.50 3gxy s SER 20 Cb -0.05 0.62 -0.03 0.00 -1.71 0.00 0.00 66.02 64.86 3gxy s SER 20 CO -0.00 -1.04 -0.02 -0.89 1.20 0.00 0.00 173.24 172.50 3gxy s THR 21 N -3.79 3.96 0.06 6.45 2.01 -0.37 -2.33 115.64 121.64 3gxy s THR 21 Ca 0.03 -0.32 0.06 0.00 0.31 0.00 0.00 61.69 61.77 3gxy s THR 21 Cb -0.02 -2.76 -0.03 0.00 0.01 0.00 0.00 72.50 69.70 3gxy s THR 21 CO -0.09 0.46 -0.16 0.00 -0.69 0.00 0.00 174.62 174.14 3gxy s GLU 23 N -1.43 4.28 0.95 0.00 2.02 -0.01 -1.25 118.70 123.27 3gxy s GLU 23 Ca 0.03 2.18 -0.16 0.00 0.02 0.00 0.00 54.97 57.03 3gxy s GLU 23 Cb -0.09 -3.21 0.22 0.00 0.10 0.00 0.00 34.13 31.15 3gxy s GLU 23 CO 0.02 -0.49 1.22 0.54 0.02 0.00 0.00 175.26 176.58 3gxy n ARG 24 N 3.86 -1.46 -0.05 1.61 1.74 0.24 -4.92 116.66 117.68 3gxy n ARG 24 Ca 0.12 -1.90 0.12 0.00 -0.77 0.00 0.00 57.85 55.42 3gxy n ARG 24 Cb 0.41 -1.32 0.34 0.00 -1.02 0.00 0.00 32.46 30.87 3gxy n ARG 24 CO 0.00 0.00 0.00 2.41 -1.52 0.00 0.00 177.63 178.52 3gxy n THR 25 N -3.86 0.14 -0.04 0.55 -1.04 -1.26 -3.67 114.28 105.10 3gxy n THR 25 Ca 0.15 -0.41 -0.09 0.00 -2.04 0.00 0.00 64.05 61.66 3gxy n THR 25 Cb 0.54 0.74 -0.14 0.00 -1.82 0.00 0.00 70.33 69.65 3gxy n THR 25 CO 0.00 0.00 0.00 -0.46 -0.64 0.00 0.00 175.07 173.97 3gxy n ASN 26 N 0.67 0.72 0.00 8.00 0.23 -1.26 -5.00 115.26 118.62 3gxy n ASN 26 Ca 0.17 0.31 0.00 0.00 -0.53 0.00 0.00 54.58 54.53 3gxy n ASN 26 Cb 0.44 0.16 0.00 0.00 -2.08 0.00 0.00 39.78 38.29 3gxy n ASN 26 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 3gxy n GLY 27 N 1.62 1.06 0.00 4.83 0.00 -1.24 -5.13 105.19 106.33 3gxy n GLY 27 Ca -0.21 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.81 3gxy n GLY 27 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3gxy n GLY 28 N 0.00 1.44 3.37 -0.02 0.00 -1.26 -4.85 105.19 103.86 3gxy n GLY 28 Ca 0.00 -2.01 -0.20 0.00 0.00 0.00 0.00 46.02 43.82 3gxy n GLY 28 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3gxy s TYR 29 N 1.21 1.82 -0.00 1.61 2.02 -1.26 -0.59 117.35 122.16 3gxy s TYR 29 Ca 0.00 -0.54 -0.04 0.00 -0.37 0.00 0.00 57.07 56.12 3gxy s TYR 29 Cb 0.00 -0.84 -0.00 0.00 -0.40 0.00 0.00 41.96 40.71 3gxy s TYR 29 CO 0.00 0.42 0.07 1.21 -1.57 0.00 0.00 175.55 175.68 3gxy s ASN 30 N -3.36 0.07 -0.26 2.29 2.47 -0.38 -4.86 114.94 110.91 3gxy s ASN 30 Ca 0.24 -0.21 -0.06 0.00 0.42 0.00 0.00 52.86 53.25 3gxy s ASN 30 Cb -0.01 0.16 -0.01 0.00 -1.45 0.00 0.00 41.25 39.95 3gxy s ASN 30 CO 0.08 -0.26 0.03 -0.89 -3.72 0.00 0.00 177.10 172.34 3gxy s THR 31 N -1.06 3.82 0.31 -5.21 2.01 -1.26 0.12 115.64 114.38 3gxy s THR 31 Ca -0.12 -0.51 0.03 0.00 0.31 0.00 0.00 61.69 61.40 3gxy s THR 31 Cb -0.07 -2.85 -0.04 0.00 0.01 0.00 0.00 72.50 69.55 3gxy s THR 31 CO 0.00 0.26 0.15 -0.94 -0.69 0.00 0.00 174.62 173.40 3gxy s SER 32 N 1.51 1.66 0.18 3.53 1.04 -0.98 -4.98 113.70 115.67 3gxy s SER 32 Ca 0.04 -1.56 -0.01 0.00 0.48 0.00 0.00 55.95 54.91 3gxy s SER 32 Cb -0.16 0.38 -0.04 0.00 0.10 0.00 0.00 66.02 66.30 3gxy s SER 32 CO 0.01 -0.88 0.09 -0.94 0.98 0.00 0.00 173.24 172.50 3gxy s SER 33 N -3.40 0.39 -0.12 7.02 1.04 -1.26 -2.26 113.70 115.11 3gxy s SER 33 Ca 0.35 -1.32 -0.07 0.00 0.48 0.00 0.00 55.95 55.39 3gxy s SER 33 Cb 0.05 0.31 0.05 0.00 0.10 0.00 0.00 66.02 66.53 3gxy s SER 33 CO 0.17 -0.77 0.30 -0.51 0.98 0.00 0.00 173.24 173.41 3gxy s ILE 34 N -4.05 -0.03 -0.21 -1.02 2.07 -0.25 -5.00 121.20 112.71 3gxy s ILE 34 Ca 0.33 0.12 -0.26 0.00 -1.41 0.00 0.00 60.65 59.43 3gxy s ILE 34 Cb 0.07 -0.45 -0.00 0.00 0.13 0.00 0.00 42.46 42.21 3gxy s ILE 34 CO 0.08 0.05 0.89 -0.62 -1.91 0.00 0.00 174.94 173.43 3gxy s ASP 35 N 1.23 6.96 0.00 4.50 -1.08 -1.26 -1.54 116.67 125.47 3gxy s ASP 35 Ca -0.09 1.19 0.30 0.00 -0.52 0.00 0.00 52.55 53.43 3gxy s ASP 35 Cb -0.09 -2.47 1.43 0.00 -1.46 0.00 0.00 42.92 40.32 3gxy s ASP 35 CO -0.09 -0.51 1.98 0.18 0.52 0.00 0.00 175.17 177.24 3gxy n LEU 36 N 5.80 0.27 0.10 -1.34 4.77 0.15 -4.13 117.00 122.61 3gxy n LEU 36 Ca 0.07 0.09 0.19 0.00 -0.03 0.00 0.00 56.01 56.32 3gxy n LEU 36 Cb 0.48 -0.19 0.74 0.00 -2.33 0.00 0.00 43.42 42.13 3gxy n LEU 36 CO 0.49 0.05 1.17 -0.55 -1.33 0.00 0.00 177.39 177.22 3gxy h ASN 37 N 0.34 0.00 -0.17 -1.43 -1.07 -1.89 -0.46 115.58 110.90 3gxy h ASN 37 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 56.30 56.37 3gxy h ASN 37 Cb 0.28 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 36.53 3gxy h ASN 37 CO 0.00 0.00 0.00 -1.54 0.07 0.00 0.00 177.43 175.96 3gxy n SER 38 N -4.04 2.36 -0.10 6.14 3.41 -1.26 -4.56 113.62 115.57 3gxy n SER 38 Ca 0.06 -1.84 -0.10 0.00 -0.26 0.00 0.00 58.87 56.73 3gxy n SER 38 Cb 0.50 -0.11 -0.16 0.00 -0.26 0.00 0.00 64.21 64.18 3gxy n SER 38 CO 0.00 0.00 0.00 0.52 -0.16 0.00 0.00 175.04 175.40 3gxy n VAL 39 N 0.20 1.39 -4.33 -3.33 0.31 -0.22 -4.85 118.33 107.50 3gxy n VAL 39 Ca 0.07 -0.86 -0.18 0.00 -0.01 0.00 0.00 64.34 63.36 3gxy n VAL 39 Cb 0.32 -0.47 -0.10 0.00 -0.91 0.00 0.00 33.84 32.68 3gxy n VAL 39 CO 0.00 0.00 0.00 0.27 -1.32 0.00 0.00 176.83 175.78 3gxy s ILE 40 N -2.49 1.63 0.23 2.52 -4.36 -0.98 -0.44 121.20 117.32 3gxy s ILE 40 Ca -0.10 -2.18 0.01 0.00 -0.26 0.00 0.00 60.65 58.11 3gxy s ILE 40 Cb 0.06 -2.01 -0.04 0.00 1.25 0.00 0.00 42.46 41.72 3gxy s ILE 40 CO 0.83 -0.62 0.16 -1.83 0.24 0.00 0.00 174.94 173.71 3gxy s GLU 41 N -3.66 1.33 -0.31 0.37 -1.05 -0.15 -4.79 118.70 110.43 3gxy s GLU 41 Ca 0.21 -1.72 -0.03 0.00 -0.15 0.00 0.00 54.97 53.28 3gxy s GLU 41 Cb -0.00 0.23 0.05 0.00 -0.44 0.00 0.00 34.13 33.97 3gxy s GLU 41 CO 0.06 -0.43 0.03 1.21 0.95 0.00 0.00 175.26 177.07 3gxy s ASN 42 N -3.22 5.02 -0.43 0.83 2.47 -1.26 -1.31 114.94 117.04 3gxy s ASN 42 Ca 0.39 -1.24 -0.11 0.00 0.42 0.00 0.00 52.86 52.32 3gxy s ASN 42 Cb 0.06 -1.76 0.07 0.00 -1.45 0.00 0.00 41.25 38.18 3gxy s ASN 42 CO 0.15 -0.28 0.30 -0.69 -3.72 0.00 0.00 177.10 172.86 3gxy s VAL 43 N 1.30 4.59 -1.52 -5.21 1.01 -0.28 -4.69 120.40 115.59 3gxy s VAL 43 Ca -0.04 -1.24 -0.13 0.00 0.00 0.00 0.00 61.98 60.56 3gxy s VAL 43 Cb -0.20 -3.77 0.08 0.00 0.00 0.00 0.00 36.38 32.50 3gxy s VAL 43 CO 0.00 -0.51 1.01 -0.67 0.00 0.00 0.00 175.10 174.93 3gxy n ASP 44 N 5.02 -4.99 0.00 3.32 2.03 -1.26 -1.63 116.55 119.04 3gxy n ASP 44 Ca -0.11 -0.76 0.00 0.00 0.52 0.00 0.00 54.79 54.44 3gxy n ASP 44 Cb 0.43 -3.99 0.00 0.00 -0.72 0.00 0.00 41.12 36.84 3gxy n ASP 44 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 3gxy n GLY 45 N -1.73 0.71 3.44 0.27 0.00 -1.26 -5.07 105.19 101.55 3gxy n GLY 45 Ca 0.04 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.73 3gxy n GLY 45 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 3gxy s SER 46 N -1.91 4.03 0.19 1.61 0.01 -0.64 -5.08 113.70 111.90 3gxy s SER 46 Ca 0.00 -0.25 -0.30 0.00 1.31 0.00 0.00 55.95 56.71 3gxy s SER 46 Cb 0.00 -1.15 -0.08 0.00 0.21 0.00 0.00 66.02 65.00 3gxy s SER 46 CO 0.00 0.27 1.06 -0.76 0.41 0.00 0.00 173.24 174.23 3gxy s LEU 47 N -0.30 4.52 0.16 2.44 1.43 -1.26 -1.13 118.68 124.54 3gxy s LEU 47 Ca 0.02 2.05 -0.03 0.00 -1.03 0.00 0.00 54.13 55.15 3gxy s LEU 47 Cb -0.13 -3.60 -0.03 0.00 0.03 0.00 0.00 46.19 42.45 3gxy s LEU 47 CO 0.03 -0.15 0.13 -1.59 0.23 0.00 0.00 176.35 175.00 3gxy s LYS 48 N -0.53 1.07 0.09 1.70 -2.85 -0.43 -4.95 119.74 113.85 3gxy s LYS 48 Ca 0.47 -1.45 -0.30 0.00 -1.00 0.00 0.00 55.97 53.69 3gxy s LYS 48 Cb -0.28 0.28 -0.06 0.00 -2.06 0.00 0.00 37.83 35.71 3gxy s LYS 48 CO 0.35 -0.34 1.14 -1.58 0.10 0.00 0.00 175.35 175.01 3gxy s TRP 49 N -4.07 3.51 -0.35 1.78 0.52 -1.26 -0.98 118.94 118.10 3gxy s TRP 49 Ca 0.27 1.45 -0.19 0.00 0.02 0.00 0.00 56.10 57.65 3gxy s TRP 49 Cb 0.06 -3.34 -0.00 0.00 -1.15 0.00 0.00 33.47 29.04 3gxy s TRP 49 CO 0.05 -0.91 0.55 -1.14 0.02 0.00 0.00 176.95 175.51 3gxy s GLN 50 N 0.58 3.66 0.64 4.98 0.74 0.42 -4.85 119.66 125.83 3gxy s GLN 50 Ca 0.55 -0.08 -0.11 0.00 0.05 0.00 0.00 55.36 55.77 3gxy s GLN 50 Cb -0.28 -3.80 -0.03 0.00 1.10 0.00 0.00 33.01 30.00 3gxy s GLN 50 CO 0.31 -0.65 1.04 -1.25 -0.55 0.00 0.00 175.29 174.19 3gxy s PRO 51 N 2.47 3.43 0.32 1.67 0.04 -1.26 -4.83 135.00 136.84 3gxy s PRO 51 Ca 0.20 0.71 -0.00 0.00 0.04 0.00 0.00 61.00 61.96 3gxy s PRO 51 Cb -0.15 -2.06 -0.01 0.00 0.04 0.00 0.00 34.50 32.31 3gxy s PRO 51 CO 0.13 -0.68 0.38 0.45 0.04 0.00 0.00 177.00 177.32 3gxy s SER 52 N -4.18 0.99 0.00 6.66 0.15 -1.26 -5.08 113.70 110.98 3gxy s SER 52 Ca 0.56 -1.52 0.00 0.00 0.70 0.00 0.00 55.95 55.69 3gxy s SER 52 Cb -0.11 0.60 0.00 0.00 -1.71 0.00 0.00 66.02 64.80 3gxy s SER 52 CO 0.54 -1.17 0.48 -0.46 1.20 0.00 0.00 173.24 173.82 3gxy n ASN 53 N -1.27 0.44 0.09 5.45 6.94 -1.26 -4.81 115.26 120.84 3gxy n ASN 53 Ca 0.03 -1.18 -0.12 0.00 -0.02 0.00 0.00 54.58 53.28 3gxy n ASN 53 Cb 0.62 0.00 -0.05 0.00 -2.36 0.00 0.00 39.78 37.99 3gxy n ASN 53 CO 0.00 0.00 0.00 0.15 -1.03 0.00 0.00 177.26 176.38 3gxy h PHE 54 N 0.00 -0.74 -0.08 -2.53 3.57 -1.97 0.46 116.94 115.65 3gxy h PHE 54 Ca 0.00 0.02 -0.09 0.00 3.53 0.00 0.00 57.97 61.43 3gxy h PHE 54 Cb 0.72 0.32 -0.01 0.00 2.79 0.00 0.00 35.95 39.77 3gxy h PHE 54 CO 0.00 -0.37 -0.36 0.82 -2.23 0.00 0.00 178.31 176.17 3gxy h ILE 55 N -0.45 1.28 0.00 1.41 1.08 -1.87 -1.35 117.51 117.60 3gxy h ILE 55 Ca 0.05 -1.36 0.00 0.00 -0.39 0.00 0.00 64.86 63.16 3gxy h ILE 55 Cb 0.51 1.63 0.00 0.00 -3.07 0.00 0.00 36.82 35.88 3gxy h ILE 55 CO -0.19 0.40 -0.63 -0.62 -0.69 0.00 0.00 178.15 176.42 3gxy n GLU 56 N -4.08 0.08 0.00 2.37 1.02 -0.96 -4.44 120.64 114.63 3gxy n GLU 56 Ca -0.01 0.01 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 3gxy n GLU 56 Cb 0.43 -1.54 0.00 0.00 -0.02 0.00 0.00 31.44 30.31 3gxy n GLU 56 CO 0.00 0.00 0.00 0.25 1.18 0.00 0.00 177.13 178.56 3gxy n THR 57 N -1.65 0.00 -4.40 2.62 -2.24 0.11 -5.04 114.28 103.68 3gxy n THR 57 Ca 0.05 -0.25 -0.25 0.00 -2.27 0.00 0.00 64.05 61.32 3gxy n THR 57 Cb 0.36 1.50 -0.10 0.00 -2.10 0.00 0.00 70.33 69.99 3gxy n THR 57 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3gxy s ARG 59 N -3.15 0.97 -1.18 0.00 1.70 0.16 -4.81 118.95 112.65 3gxy s ARG 59 Ca 0.26 -1.47 -0.05 0.00 -0.47 0.00 0.00 55.73 54.01 3gxy s ARG 59 Cb -0.07 0.18 -0.02 0.00 -0.57 0.00 0.00 34.95 34.47 3gxy s ARG 59 CO 0.14 -0.25 0.86 0.09 -1.08 0.00 0.00 175.30 175.05 3gxy n ASN 60 N -0.13 -3.64 -4.77 -2.89 3.02 -1.26 -1.05 115.26 104.54 3gxy n ASN 60 Ca -0.05 -0.76 -0.37 0.00 -0.03 0.00 0.00 54.58 53.36 3gxy n ASN 60 Cb 0.64 -4.59 -0.02 0.00 -0.61 0.00 0.00 39.78 35.20 3gxy n ASN 60 CO 0.00 0.00 0.00 0.42 -2.62 0.00 0.00 177.26 175.06 3gxy s THR 61 N -3.48 3.20 0.01 3.41 -4.23 -1.26 -4.34 115.64 108.95 3gxy s THR 61 Ca 0.21 0.93 -0.11 0.00 -1.18 0.00 0.00 61.69 61.54 3gxy s THR 61 Cb -0.04 -3.49 0.01 0.00 1.34 0.00 0.00 72.50 70.32 3gxy s THR 61 CO 0.78 0.02 0.23 -1.10 -0.54 0.00 0.00 174.62 174.01 3gxy s GLN 62 N -2.55 0.63 -0.28 3.99 -0.21 0.08 -4.99 119.66 116.33 3gxy s GLN 62 Ca 0.61 -0.37 -0.15 0.00 0.02 0.00 0.00 55.36 55.46 3gxy s GLN 62 Cb -0.28 0.27 -0.03 0.00 1.00 0.00 0.00 33.01 33.96 3gxy s GLN 62 CO 0.35 -0.17 0.39 -1.17 -2.12 0.00 0.00 175.29 172.56 3gxy s LEU 63 N -1.57 4.07 -0.19 2.90 2.96 -1.26 -0.42 118.68 125.17 3gxy s LEU 63 Ca -0.11 0.27 -0.13 0.00 -0.22 0.00 0.00 54.13 53.94 3gxy s LEU 63 Cb -0.05 -2.44 -0.05 0.00 0.50 0.00 0.00 46.19 44.15 3gxy s LEU 63 CO 0.01 -0.21 0.24 0.00 -1.32 0.00 0.00 176.35 175.08 3gxy s ALA 64 N 2.09 3.61 0.00 5.97 0.00 0.30 -4.96 121.76 128.78 3gxy s ALA 64 Ca 0.15 -0.60 0.00 0.00 0.00 0.00 0.00 51.96 51.51 3gxy s ALA 64 Cb -0.16 -2.36 0.00 0.00 0.00 0.00 0.00 23.12 20.60 3gxy s ALA 64 CO 0.10 0.00 0.00 0.41 0.00 0.00 0.00 175.76 176.27 3gxy n GLY 65 N 3.66 1.24 0.11 0.00 0.00 -1.26 -1.74 105.19 107.20 3gxy n GLY 65 Ca -0.13 -0.56 -0.06 0.00 0.00 0.00 0.00 46.02 45.27 3gxy n GLY 65 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 3gxy h SER 66 N 6.71 0.12 0.00 1.61 4.64 -2.05 -3.41 113.55 121.17 3gxy h SER 66 Ca 0.00 -0.09 0.00 0.00 -0.47 0.00 0.00 61.79 61.23 3gxy h SER 66 Cb 0.00 -0.04 0.00 0.00 -0.31 0.00 0.00 62.40 62.05 3gxy h SER 66 CO 0.00 0.89 -0.21 -1.54 -0.87 0.00 0.00 176.83 175.10 3gxy n SER 67 N -3.62 0.00 -4.39 4.97 3.41 -1.22 -5.07 113.62 107.70 3gxy n SER 67 Ca -0.02 -1.42 -0.34 0.00 -0.26 0.00 0.00 58.87 56.83 3gxy n SER 67 Cb 0.79 -0.08 -0.13 0.00 -0.26 0.00 0.00 64.21 64.52 3gxy n SER 67 CO 0.00 0.00 0.00 -0.70 -0.16 0.00 0.00 175.04 174.18 3gxy s GLU 68 N 0.00 3.48 -0.15 4.33 2.12 -0.71 0.23 118.70 128.01 3gxy s GLU 68 Ca 0.00 -0.60 -0.19 0.00 0.36 0.00 0.00 54.97 54.54 3gxy s GLU 68 Cb 0.00 -2.93 -0.04 0.00 0.26 0.00 0.00 34.13 31.43 3gxy s GLU 68 CO 0.00 0.01 0.53 -1.17 -0.54 0.00 0.00 175.26 174.10 3gxy s LEU 69 N 0.93 4.23 0.05 2.70 2.96 0.37 0.11 118.68 130.03 3gxy s LEU 69 Ca -0.00 0.82 0.09 0.00 -0.22 0.00 0.00 54.13 54.81 3gxy s LEU 69 Cb -0.15 -2.76 -0.03 0.00 0.50 0.00 0.00 46.19 43.75 3gxy s LEU 69 CO 0.01 -0.10 -0.24 0.00 -1.32 0.00 0.00 176.35 174.70 3gxy s ALA 70 N 1.10 2.37 0.35 5.97 0.00 0.44 -0.89 121.76 131.10 3gxy s ALA 70 Ca 0.27 -1.26 -0.14 0.00 0.00 0.00 0.00 51.96 50.83 3gxy s ALA 70 Cb -0.16 -0.56 0.03 0.00 0.00 0.00 0.00 23.12 22.44 3gxy s ALA 70 CO 0.11 0.55 0.69 0.00 0.00 0.00 0.00 175.76 177.11 3gxy s ALA 71 N -0.86 -0.51 -0.11 0.00 0.00 -0.78 -0.74 121.76 118.76 3gxy s ALA 71 Ca 0.13 -0.82 -0.00 0.00 0.00 0.00 0.00 51.96 51.26 3gxy s ALA 71 Cb -0.10 0.83 -0.02 0.00 0.00 0.00 0.00 23.12 23.83 3gxy s ALA 71 CO 0.03 -0.95 -0.10 -1.21 0.00 0.00 0.00 175.76 173.53 3gxy s GLU 72 N -2.88 3.19 0.04 0.00 2.02 -0.21 -1.95 118.70 118.90 3gxy s GLU 72 Ca 0.18 -0.63 0.05 0.00 0.02 0.00 0.00 54.97 54.59 3gxy s GLU 72 Cb -0.04 -2.64 -0.02 0.00 0.10 0.00 0.00 34.13 31.53 3gxy s GLU 72 CO 0.12 0.37 -0.14 0.00 0.02 0.00 0.00 175.26 175.63 3gxy s LYS 74 N -1.23 4.65 0.43 0.00 2.20 -0.63 -0.96 119.74 124.20 3gxy s LYS 74 Ca 0.01 1.68 0.08 0.00 -0.36 0.00 0.00 55.97 57.38 3gxy s LYS 74 Cb -0.08 -3.27 0.01 0.00 -1.51 0.00 0.00 37.83 32.98 3gxy s LYS 74 CO 0.01 0.19 0.55 0.95 -0.36 0.00 0.00 175.35 176.69 3gxy s THR 75 N -0.58 2.90 0.49 3.43 -4.23 0.26 -4.96 115.64 112.96 3gxy s THR 75 Ca 0.47 -1.06 0.17 0.00 -1.18 0.00 0.00 61.69 60.08 3gxy s THR 75 Cb -0.29 -2.96 0.31 0.00 1.34 0.00 0.00 72.50 70.90 3gxy s THR 75 CO 0.35 0.00 2.07 0.03 -0.54 0.00 0.00 174.62 176.53 3gxy h ARG 76 N 0.68 0.16 -0.10 3.99 3.08 -1.97 0.83 114.38 121.05 3gxy h ARG 76 Ca -0.40 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 59.64 3gxy h ARG 76 Cb 1.28 -0.04 0.00 0.00 0.08 0.00 0.00 29.97 31.29 3gxy h ARG 76 CO 0.47 0.10 0.00 0.00 -1.07 0.00 0.00 179.97 179.47 3gxy n ALA 77 N -2.55 2.56 -1.00 0.04 0.00 -1.26 -4.92 120.51 113.38 3gxy n ALA 77 Ca 0.04 -0.36 -0.00 0.00 0.00 0.00 0.00 53.44 53.12 3gxy n ALA 77 Cb 0.27 -1.17 -0.00 0.00 0.00 0.00 0.00 19.45 18.55 3gxy n ALA 77 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 3gxy n GLN 78 N -0.12 -0.00 -2.95 0.00 1.13 0.29 -5.05 117.38 110.67 3gxy n GLN 78 Ca 0.15 0.41 -0.20 0.00 -1.94 0.00 0.00 57.00 55.43 3gxy n GLN 78 Cb 0.22 -3.82 0.06 0.00 0.11 0.00 0.00 30.24 26.81 3gxy n GLN 78 CO 0.00 0.00 0.00 -0.65 -1.44 0.00 0.00 177.06 174.97 3gxy s GLN 79 N -1.65 2.29 -0.15 -1.09 1.11 -1.26 -4.83 119.66 114.08 3gxy s GLN 79 Ca 0.00 -1.48 -0.04 0.00 0.01 0.00 0.00 55.36 53.85 3gxy s GLN 79 Cb 0.00 -2.61 -0.03 0.00 -1.01 0.00 0.00 33.01 29.36 3gxy s GLN 79 CO 0.00 -0.86 -0.02 -0.06 0.01 0.00 0.00 175.29 174.36 3gxy s PHE 80 N -2.70 3.06 0.37 0.91 0.40 -1.26 -0.57 117.98 118.20 3gxy s PHE 80 Ca 0.61 -0.21 0.07 0.00 -0.60 0.00 0.00 56.93 56.81 3gxy s PHE 80 Cb -0.06 -1.96 -0.07 0.00 0.51 0.00 0.00 43.02 41.43 3gxy s PHE 80 CO 0.39 0.03 -0.01 0.14 0.70 0.00 0.00 175.22 176.47 3gxy s VAL 81 N 0.27 1.91 0.11 -0.44 -7.23 -0.13 -4.88 120.40 110.02 3gxy s VAL 81 Ca -0.02 -2.05 -0.17 0.00 -1.81 0.00 0.00 61.98 57.93 3gxy s VAL 81 Cb -0.14 -2.86 -0.07 0.00 0.56 0.00 0.00 36.38 33.88 3gxy s VAL 81 CO 0.02 -0.06 0.57 -0.44 -0.31 0.00 0.00 175.10 174.88 3gxy s SER 82 N -3.64 6.96 0.10 4.85 0.01 -1.26 -1.01 113.70 119.71 3gxy s SER 82 Ca 0.34 1.19 -0.08 0.00 1.31 0.00 0.00 55.95 58.71 3gxy s SER 82 Cb 0.08 -2.33 -0.01 0.00 0.21 0.00 0.00 66.02 63.97 3gxy s SER 82 CO 0.17 0.19 0.19 0.28 0.41 0.00 0.00 173.24 174.48 3gxy s THR 83 N -1.28 0.13 -0.05 1.44 -1.32 -0.82 -4.95 115.64 108.79 3gxy s THR 83 Ca 0.33 -1.27 -0.16 0.00 -1.21 0.00 0.00 61.69 59.39 3gxy s THR 83 Cb -0.17 -1.45 0.03 0.00 -1.51 0.00 0.00 72.50 69.39 3gxy s THR 83 CO 0.19 -0.60 0.37 -0.75 -2.21 0.00 0.00 174.62 171.61 3gxy s LYS 84 N -3.89 0.64 -0.07 7.08 2.47 -1.26 -1.86 119.74 122.85 3gxy s LYS 84 Ca 0.08 0.06 -0.06 0.00 -1.56 0.00 0.00 55.97 54.48 3gxy s LYS 84 Cb 0.05 0.29 0.02 0.00 -1.46 0.00 0.00 37.83 36.73 3gxy s LYS 84 CO -0.09 -0.16 0.18 -1.50 0.16 0.00 0.00 175.35 173.95 3gxy s ILE 85 N -0.88 -0.00 -0.58 5.43 2.07 -0.07 -4.99 121.20 122.19 3gxy s ILE 85 Ca -0.09 0.01 -0.25 0.00 -1.41 0.00 0.00 60.65 58.90 3gxy s ILE 85 Cb -0.04 -0.26 0.04 0.00 0.13 0.00 0.00 42.46 42.33 3gxy s ILE 85 CO 0.04 0.00 1.02 0.21 -1.91 0.00 0.00 174.94 174.30 3gxy s ASN 86 N 0.14 6.34 0.59 4.50 3.84 -1.26 -0.48 114.94 128.61 3gxy s ASN 86 Ca -0.00 -0.31 0.30 0.00 0.21 0.00 0.00 52.86 53.05 3gxy s ASN 86 Cb -0.02 -2.47 1.79 0.00 -0.55 0.00 0.00 41.25 40.01 3gxy s ASN 86 CO -0.00 -1.34 2.21 -0.07 -2.79 0.00 0.00 177.10 175.11 3gxy h LEU 87 N 11.34 0.00 -2.61 3.21 3.38 -0.59 -0.14 115.31 129.91 3gxy h LEU 87 Ca -0.26 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.71 3gxy h LEU 87 Cb 1.07 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.82 3gxy h LEU 87 CO 1.13 0.00 0.01 0.44 0.09 0.00 0.00 178.44 180.11 3gxy h ASP 88 N 0.00 0.00 -0.56 -0.43 3.32 -1.83 -0.90 116.42 116.02 3gxy h ASP 88 Ca 0.03 0.00 0.11 0.00 0.02 0.00 0.00 57.03 57.19 3gxy h ASP 88 Cb 0.17 0.00 -0.09 0.00 0.22 0.00 0.00 39.33 39.63 3gxy h ASP 88 CO -0.00 0.00 0.04 0.44 -1.72 0.00 0.00 179.24 178.00 3gxy h ASP 89 N 0.00 -0.16 0.00 6.45 3.32 -1.38 -3.37 116.42 121.28 3gxy h ASP 89 Ca 0.00 0.13 0.00 0.00 0.02 0.00 0.00 57.03 57.18 3gxy h ASP 89 Cb 0.03 0.21 0.00 0.00 0.22 0.00 0.00 39.33 39.79 3gxy h ASP 89 CO -0.00 -0.06 0.00 1.41 -1.72 0.00 0.00 179.24 178.87 3gxy n HIS 90 N -5.21 0.00 -3.61 4.55 8.25 -1.00 -5.00 115.22 113.19 3gxy n HIS 90 Ca 0.07 -0.01 -0.38 0.00 -0.26 0.00 0.00 57.72 57.14 3gxy n HIS 90 Cb 0.31 -0.00 -0.11 0.00 1.12 0.00 0.00 29.99 31.31 3gxy n HIS 90 CO 0.00 0.00 0.00 0.42 0.64 0.00 0.00 176.34 177.40 3gxy s ILE 91 N -0.03 5.15 0.30 1.59 -1.09 -0.38 -1.38 121.20 125.37 3gxy s ILE 91 Ca 0.00 0.10 0.09 0.00 -2.23 0.00 0.00 60.65 58.61 3gxy s ILE 91 Cb 0.00 -3.45 -0.04 0.00 -1.58 0.00 0.00 42.46 37.38 3gxy s ILE 91 CO 0.00 0.26 0.07 0.00 -1.23 0.00 0.00 174.94 174.04 3gxy s ALA 92 N 1.74 3.34 -0.46 9.38 0.00 0.66 -4.66 121.76 131.75 3gxy s ALA 92 Ca 0.07 -1.73 -0.15 0.00 0.00 0.00 0.00 51.96 50.15 3gxy s ALA 92 Cb -0.16 -0.76 0.07 0.00 0.00 0.00 0.00 23.12 22.27 3gxy s ALA 92 CO 0.10 0.15 0.38 1.21 0.00 0.00 0.00 175.76 177.60 3gxy s ASN 93 N -3.76 6.09 -0.96 0.00 2.47 -1.26 -0.70 114.94 116.82 3gxy s ASN 93 Ca 0.34 -1.33 -0.09 0.00 0.42 0.00 0.00 52.86 52.21 3gxy s ASN 93 Cb -0.04 -2.16 0.24 0.00 -1.45 0.00 0.00 41.25 37.84 3gxy s ASN 93 CO 0.21 -0.63 0.91 -0.63 -3.72 0.00 0.00 177.10 173.25 3gxy s ILE 94 N 1.62 5.43 -0.66 -5.21 -1.09 0.90 -4.66 121.20 117.54 3gxy s ILE 94 Ca 0.04 -3.23 -0.00 0.00 -2.23 0.00 0.00 60.65 55.23 3gxy s ILE 94 Cb -0.24 -4.32 0.00 0.00 -1.58 0.00 0.00 42.46 36.32 3gxy s ILE 94 CO 0.06 -1.10 0.55 -0.67 -1.23 0.00 0.00 174.94 172.55 3gxy n ASP 95 N 3.02 -2.19 0.00 3.58 2.03 -1.26 -2.82 116.55 118.91 3gxy n ASP 95 Ca 0.20 -0.33 0.00 0.00 0.52 0.00 0.00 54.79 55.17 3gxy n ASP 95 Cb 0.41 -3.01 0.00 0.00 -0.72 0.00 0.00 41.12 37.80 3gxy n ASP 95 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 3gxy n GLY 96 N -1.09 0.35 3.35 0.27 0.00 -1.26 -5.02 105.19 101.78 3gxy n GLY 96 Ca -0.15 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.54 3gxy n GLY 96 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3gxy s THR 97 N -1.81 2.99 0.08 2.61 2.01 -1.13 -5.10 115.64 115.30 3gxy s THR 97 Ca 0.00 -0.67 -0.31 0.00 0.31 0.00 0.00 61.69 61.02 3gxy s THR 97 Cb 0.00 -2.26 -0.08 0.00 0.01 0.00 0.00 72.50 70.17 3gxy s THR 97 CO 0.00 0.52 1.53 -0.76 -0.69 0.00 0.00 174.62 175.22 3gxy s LEU 98 N 0.49 4.36 0.05 4.42 1.43 -1.26 -0.07 118.68 128.11 3gxy s LEU 98 Ca -0.09 2.39 0.03 0.00 -1.03 0.00 0.00 54.13 55.44 3gxy s LEU 98 Cb -0.16 -3.57 -0.03 0.00 0.03 0.00 0.00 46.19 42.46 3gxy s LEU 98 CO 0.04 -0.79 -0.11 -0.54 0.23 0.00 0.00 176.35 175.19 3gxy s LYS 99 N 2.02 0.66 -0.40 1.70 1.02 0.13 -4.91 119.74 119.94 3gxy s LYS 99 Ca 0.69 -0.82 -0.19 0.00 0.02 0.00 0.00 55.97 55.67 3gxy s LYS 99 Cb -0.38 -0.53 0.01 0.00 -0.52 0.00 0.00 37.83 36.41 3gxy s LYS 99 CO 0.30 0.11 0.56 -0.47 -0.92 0.00 0.00 175.35 174.93 3gxy s TYR 100 N -1.29 3.13 0.00 3.18 5.04 -1.26 -0.25 117.35 125.90 3gxy s TYR 100 Ca -0.06 -0.03 0.00 0.00 -2.44 0.00 0.00 57.07 54.53 3gxy s TYR 100 Cb -0.10 -3.11 0.00 0.00 0.35 0.00 0.00 41.96 39.10 3gxy s TYR 100 CO 0.01 -0.72 0.48 -0.85 -1.34 0.00 0.00 175.55 173.13