#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 2.47 2.48 -0.72 0.00 -1.26 -4.89 105.19 103.26 3gxy n GLY 2 Ca 0.00 -0.36 -0.12 0.00 0.00 0.00 0.00 46.02 45.54 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 13.38 -1.09 -0.34 1.61 5.02 -1.26 -4.86 118.16 130.62 3gxy n LYS 3 Ca 0.00 0.88 0.31 0.00 -2.02 0.00 0.00 58.31 57.48 3gxy n LYS 3 Cb 0.00 -4.98 0.65 0.00 -0.02 0.00 0.00 35.03 30.68 3gxy n LYS 3 CO 0.00 0.00 0.00 0.27 -0.52 0.00 0.00 177.40 177.15 3gxy h PHE 4 N 0.00 0.29 -0.52 2.13 -0.00 -2.00 0.09 116.94 116.94 3gxy h PHE 4 Ca -0.24 0.01 0.10 0.00 -0.00 0.00 0.00 57.97 57.84 3gxy h PHE 4 Cb 0.90 -0.08 -0.11 0.00 -0.00 0.00 0.00 35.95 36.66 3gxy h PHE 4 CO 0.42 0.01 -0.25 1.03 -0.00 0.00 0.00 178.31 179.51 3gxy h SER 5 N 0.16 -0.88 0.00 -0.68 0.87 -1.90 -1.75 113.55 109.37 3gxy h SER 5 Ca 0.60 0.19 0.00 0.00 -1.23 0.00 0.00 61.79 61.35 3gxy h SER 5 Cb 2.01 0.46 0.00 0.00 -0.44 0.00 0.00 62.40 64.44 3gxy h SER 5 CO -0.15 -0.27 0.21 1.56 -0.53 0.00 0.00 176.83 177.65 3gxy h GLN 6 N -0.13 0.00 0.00 2.24 4.20 -1.37 -2.74 115.11 117.31 3gxy h GLN 6 Ca 0.23 0.00 -0.09 0.00 0.06 0.00 0.00 58.65 58.86 3gxy h GLN 6 Cb 0.50 0.00 -0.19 0.00 0.30 0.00 0.00 27.48 28.10 3gxy h GLN 6 CO -0.60 0.00 -0.71 0.25 -0.67 0.00 0.00 178.83 177.10 3gxy n THR 7 N -2.78 0.69 -4.25 -0.54 -2.24 -0.68 -5.07 114.28 99.41 3gxy n THR 7 Ca -0.02 -1.44 -0.16 0.00 -2.27 0.00 0.00 64.05 60.16 3gxy n THR 7 Cb 0.26 0.50 -0.10 0.00 -2.10 0.00 0.00 70.33 68.88 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 -2.76 1.11 -1.41 0.00 1.51 0.51 -4.88 117.35 111.44 3gxy s TYR 9 Ca 0.13 -0.88 -0.08 0.00 -1.01 0.00 0.00 57.07 55.23 3gxy s TYR 9 Cb -0.01 -0.61 0.04 0.00 -0.11 0.00 0.00 41.96 41.27 3gxy s TYR 9 CO 0.02 -0.07 0.92 0.09 -1.11 0.00 0.00 175.55 175.40 3gxy n ASN 10 N -0.15 -3.67 -4.77 2.29 4.13 -1.26 -2.09 115.26 109.74 3gxy n ASN 10 Ca -0.10 -0.75 -0.37 0.00 1.68 0.00 0.00 54.58 55.04 3gxy n ASN 10 Cb 0.61 -4.20 -0.02 0.00 -1.54 0.00 0.00 39.78 34.63 3gxy n ASN 10 CO 0.00 0.00 0.00 -0.44 0.28 0.00 0.00 177.26 177.10 3gxy s SER 11 N -3.73 6.49 -0.00 6.41 0.01 -1.26 -4.47 113.70 117.16 3gxy s SER 11 Ca 0.39 2.22 -0.02 0.00 1.31 0.00 0.00 55.95 59.85 3gxy s SER 11 Cb -0.19 -2.60 -0.01 0.00 0.21 0.00 0.00 66.02 63.43 3gxy s SER 11 CO 0.80 -0.69 0.02 0.00 0.41 0.00 0.00 173.24 173.79 3gxy s ALA 12 N -1.55 -0.04 -0.10 1.44 0.00 0.14 -4.98 121.76 116.66 3gxy s ALA 12 Ca 0.59 -0.17 0.01 0.00 0.00 0.00 0.00 51.96 52.40 3gxy s ALA 12 Cb -0.27 0.03 -0.02 0.00 0.00 0.00 0.00 23.12 22.87 3gxy s ALA 12 CO 0.33 -0.09 -0.13 0.42 0.00 0.00 0.00 175.76 176.29 3gxy s ILE 13 N -0.67 3.08 -0.06 0.00 -1.09 -1.26 0.05 121.20 121.25 3gxy s ILE 13 Ca -0.07 -0.68 -0.02 0.00 -2.23 0.00 0.00 60.65 57.65 3gxy s ILE 13 Cb -0.05 -2.26 0.03 0.00 -1.58 0.00 0.00 42.46 38.61 3gxy s ILE 13 CO -0.00 0.55 0.06 -1.58 -1.23 0.00 0.00 174.94 172.74 3gxy s GLN 14 N -0.01 -0.04 7.78 2.79 0.74 0.09 -4.99 119.66 126.02 3gxy s GLN 14 Ca -0.03 0.31 0.00 0.00 0.05 0.00 0.00 55.36 55.69 3gxy s GLN 14 Cb -0.14 -0.69 0.00 0.00 1.10 0.00 0.00 33.01 33.28 3gxy s GLN 14 CO 0.04 -0.37 0.00 0.41 -0.55 0.00 0.00 175.29 174.82 3gxy n GLY 15 N 5.29 3.42 0.55 2.59 0.00 -1.26 -1.25 105.19 114.53 3gxy n GLY 15 Ca -0.04 -0.03 0.07 0.00 0.00 0.00 0.00 46.02 46.02 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 9.26 2.14 -4.70 1.61 3.41 -1.26 -4.98 113.62 119.10 3gxy n SER 16 Ca 0.00 -1.57 -0.40 0.00 -0.26 0.00 0.00 58.87 56.64 3gxy n SER 16 Cb 0.00 0.01 -0.05 0.00 -0.26 0.00 0.00 64.21 63.91 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 -1.17 5.04 -0.21 -3.33 1.01 -0.38 -0.55 120.40 120.81 3gxy s VAL 17 Ca 0.16 1.35 -0.11 0.00 0.00 0.00 0.00 61.98 63.39 3gxy s VAL 17 Cb 0.12 -4.00 -0.05 0.00 0.00 0.00 0.00 36.38 32.44 3gxy s VAL 17 CO 0.18 0.20 0.16 -0.22 0.00 0.00 0.00 175.10 175.43 3gxy s LEU 18 N 1.17 4.18 -0.04 3.92 2.96 0.42 -0.73 118.68 130.56 3gxy s LEU 18 Ca 0.34 0.22 0.04 0.00 -0.22 0.00 0.00 54.13 54.52 3gxy s LEU 18 Cb -0.17 -2.13 -0.03 0.00 0.50 0.00 0.00 46.19 44.36 3gxy s LEU 18 CO 0.15 0.12 -0.15 -0.89 -1.32 0.00 0.00 176.35 174.27 3gxy s THR 19 N 0.64 3.03 0.13 3.68 2.01 0.11 -0.58 115.64 124.66 3gxy s THR 19 Ca 0.09 -0.79 -0.12 0.00 0.31 0.00 0.00 61.69 61.18 3gxy s THR 19 Cb -0.12 -2.20 0.01 0.00 0.01 0.00 0.00 72.50 70.20 3gxy s THR 19 CO 0.01 0.55 0.31 -0.55 -0.69 0.00 0.00 174.62 174.25 3gxy s SER 20 N -0.84 -0.04 -0.20 3.53 0.15 -0.82 0.29 113.70 115.77 3gxy s SER 20 Ca 0.12 -0.58 -0.04 0.00 0.70 0.00 0.00 55.95 56.16 3gxy s SER 20 Cb -0.11 0.42 -0.02 0.00 -1.71 0.00 0.00 66.02 64.61 3gxy s SER 20 CO 0.01 -0.83 -0.04 -0.89 1.20 0.00 0.00 173.24 172.69 3gxy s THR 21 N -3.87 3.57 0.13 6.45 2.01 -0.89 -1.96 115.64 121.09 3gxy s THR 21 Ca 0.07 -0.44 0.08 0.00 0.31 0.00 0.00 61.69 61.72 3gxy s THR 21 Cb 0.03 -2.61 -0.04 0.00 0.01 0.00 0.00 72.50 69.90 3gxy s THR 21 CO -0.08 0.44 -0.20 0.00 -0.69 0.00 0.00 174.62 174.09 3gxy s GLU 23 N -2.30 4.45 0.68 0.00 -1.05 -0.51 -1.37 118.70 118.61 3gxy s GLU 23 Ca 0.10 1.15 -0.11 0.00 -0.15 0.00 0.00 54.97 55.96 3gxy s GLU 23 Cb -0.08 -2.82 -0.00 0.00 -0.44 0.00 0.00 34.13 30.79 3gxy s GLU 23 CO 0.05 0.32 1.07 1.03 0.95 0.00 0.00 175.26 178.68 3gxy s ARG 24 N -2.04 3.07 0.54 -4.83 0.52 -0.60 -4.89 118.95 110.71 3gxy s ARG 24 Ca 0.48 0.59 0.18 0.00 -0.52 0.00 0.00 55.73 56.46 3gxy s ARG 24 Cb -0.18 -2.03 0.96 0.00 0.52 0.00 0.00 34.95 34.22 3gxy s ARG 24 CO 0.23 -0.91 1.49 1.15 0.02 0.00 0.00 175.30 177.28 3gxy h THR 25 N -0.57 0.00 -0.95 0.02 2.02 -1.96 -3.10 112.91 108.36 3gxy h THR 25 Ca -0.45 0.00 -0.24 0.00 0.77 0.00 0.00 66.41 66.49 3gxy h THR 25 Cb 1.23 0.39 -0.19 0.00 -1.74 0.00 0.00 68.15 67.84 3gxy h THR 25 CO 0.63 0.00 -0.58 -0.46 0.37 0.00 0.00 175.52 175.48 3gxy n ASN 26 N -2.48 -2.79 -1.16 4.18 0.23 -1.26 -5.14 115.26 106.84 3gxy n ASN 26 Ca -0.01 -2.94 0.15 0.00 -0.53 0.00 0.00 54.58 51.24 3gxy n ASN 26 Cb 0.49 1.39 -0.06 0.00 -2.08 0.00 0.00 39.78 39.51 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 2.52 -2.69 0.00 4.83 0.00 -1.18 -5.06 105.19 103.62 3gxy n GLY 27 Ca 0.17 -1.17 0.00 0.00 0.00 0.00 0.00 46.02 45.03 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 -3.94 -2.13 3.04 -0.02 0.00 -1.26 -4.19 105.19 96.68 3gxy n GLY 28 Ca -0.04 -1.39 -0.10 0.00 0.00 0.00 0.00 46.02 44.49 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 -3.59 0.50 -0.01 1.61 1.51 -1.26 -1.56 117.35 114.55 3gxy s TYR 29 Ca 0.00 -0.61 0.01 0.00 -1.01 0.00 0.00 57.07 55.46 3gxy s TYR 29 Cb 0.00 -0.32 0.01 0.00 -0.11 0.00 0.00 41.96 41.54 3gxy s TYR 29 CO 0.00 -0.17 -0.02 1.21 -1.11 0.00 0.00 175.55 175.46 3gxy s ASN 30 N -1.81 0.42 -0.01 2.29 2.47 -0.47 -4.91 114.94 112.92 3gxy s ASN 30 Ca -0.09 -0.05 -0.14 0.00 0.42 0.00 0.00 52.86 53.00 3gxy s ASN 30 Cb -0.07 -0.13 -0.06 0.00 -1.45 0.00 0.00 41.25 39.55 3gxy s ASN 30 CO -0.02 -0.02 0.39 -0.89 -3.72 0.00 0.00 177.10 172.85 3gxy s THR 31 N 0.37 5.07 0.31 -5.21 2.01 -1.26 -0.11 115.64 116.82 3gxy s THR 31 Ca -0.04 0.80 -0.18 0.00 0.31 0.00 0.00 61.69 62.58 3gxy s THR 31 Cb -0.07 -3.69 0.03 0.00 0.01 0.00 0.00 72.50 68.78 3gxy s THR 31 CO -0.01 0.57 0.70 -0.94 -0.69 0.00 0.00 174.62 174.26 3gxy s SER 32 N -0.99 -0.13 0.06 3.53 1.04 -0.83 -4.99 113.70 111.39 3gxy s SER 32 Ca 0.23 -0.83 -0.09 0.00 0.48 0.00 0.00 55.95 55.74 3gxy s SER 32 Cb -0.16 0.75 0.00 0.00 0.10 0.00 0.00 66.02 66.71 3gxy s SER 32 CO 0.13 -1.42 0.20 -0.94 0.98 0.00 0.00 173.24 172.19 3gxy s SER 33 N -2.98 0.06 -0.00 7.02 1.04 -1.26 -1.94 113.70 115.63 3gxy s SER 33 Ca 0.14 -0.48 0.01 0.00 0.48 0.00 0.00 55.95 56.10 3gxy s SER 33 Cb -0.05 0.32 -0.00 0.00 0.10 0.00 0.00 66.02 66.39 3gxy s SER 33 CO 0.09 -0.64 -0.02 -0.51 0.98 0.00 0.00 173.24 173.14 3gxy s ILE 34 N -3.13 0.14 -0.41 -1.02 2.07 0.25 -4.98 121.20 114.13 3gxy s ILE 34 Ca -0.01 -0.08 -0.20 0.00 -1.41 0.00 0.00 60.65 58.95 3gxy s ILE 34 Cb 0.02 -0.13 0.02 0.00 0.13 0.00 0.00 42.46 42.49 3gxy s ILE 34 CO -0.07 0.04 0.61 -0.62 -1.91 0.00 0.00 174.94 172.98 3gxy s ASP 35 N -0.05 6.33 0.00 4.50 -1.08 -1.26 -0.44 116.67 124.67 3gxy s ASP 35 Ca 0.01 -0.22 0.22 0.00 -0.52 0.00 0.00 52.55 52.03 3gxy s ASP 35 Cb -0.01 -2.31 1.28 0.00 -1.46 0.00 0.00 42.92 40.43 3gxy s ASP 35 CO -0.00 -0.68 1.68 0.18 0.52 0.00 0.00 175.17 176.86 3gxy n LEU 36 N 6.09 0.00 -0.21 -1.34 4.77 0.29 -3.66 117.00 122.94 3gxy n LEU 36 Ca -0.02 0.02 0.29 0.00 -0.03 0.00 0.00 56.01 56.26 3gxy n LEU 36 Cb 0.48 -0.02 0.71 0.00 -2.33 0.00 0.00 43.42 42.26 3gxy n LEU 36 CO 0.51 -0.01 1.27 -0.55 -1.33 0.00 0.00 177.39 177.28 3gxy h ASN 37 N 0.00 0.04 -0.01 -1.43 -1.07 -1.91 -0.73 115.58 110.47 3gxy h ASN 37 Ca 0.00 0.01 0.00 0.00 0.07 0.00 0.00 56.30 56.38 3gxy h ASN 37 Cb 0.01 -0.00 0.00 0.00 -2.07 0.00 0.00 38.32 36.26 3gxy h ASN 37 CO 0.00 0.01 -0.02 -1.54 0.07 0.00 0.00 177.43 175.96 3gxy n SER 38 N -4.28 1.86 -0.01 6.14 3.41 -1.24 -4.48 113.62 115.02 3gxy n SER 38 Ca 0.20 -1.43 0.09 0.00 -0.26 0.00 0.00 58.87 57.47 3gxy n SER 38 Cb 0.98 0.04 -0.13 0.00 -0.26 0.00 0.00 64.21 64.84 3gxy n SER 38 CO 0.00 0.00 0.00 1.33 -0.16 0.00 0.00 175.04 176.21 3gxy n VAL 39 N 0.55 0.00 -4.29 -3.33 0.24 -0.31 -4.83 118.33 106.36 3gxy n VAL 39 Ca 0.06 -0.35 -0.28 0.00 -2.04 0.00 0.00 64.34 61.73 3gxy n VAL 39 Cb 0.27 0.25 -0.10 0.00 -1.47 0.00 0.00 33.84 32.78 3gxy n VAL 39 CO 0.00 0.00 0.00 -0.63 -2.14 0.00 0.00 176.83 174.06 3gxy s ILE 40 N -3.13 3.08 -0.01 1.34 1.09 -1.04 -0.38 121.20 122.15 3gxy s ILE 40 Ca -0.04 -1.57 -0.06 0.00 -1.10 0.00 0.00 60.65 57.87 3gxy s ILE 40 Cb 0.12 -2.48 0.00 0.00 -1.06 0.00 0.00 42.46 39.04 3gxy s ILE 40 CO 0.73 -0.02 0.13 -0.70 -0.10 0.00 0.00 174.94 174.99 3gxy s GLU 41 N -2.53 0.39 -0.25 2.79 2.12 0.24 -4.77 118.70 116.69 3gxy s GLU 41 Ca 0.22 -0.25 -0.17 0.00 0.36 0.00 0.00 54.97 55.13 3gxy s GLU 41 Cb -0.10 0.17 -0.03 0.00 0.26 0.00 0.00 34.13 34.43 3gxy s GLU 41 CO 0.13 -0.09 0.49 1.21 -0.54 0.00 0.00 175.26 176.47 3gxy s ASN 42 N -1.00 6.42 -0.28 -1.70 2.47 -1.26 0.16 114.94 119.76 3gxy s ASN 42 Ca -0.11 0.51 -0.01 0.00 0.42 0.00 0.00 52.86 53.66 3gxy s ASN 42 Cb -0.06 -2.27 0.04 0.00 -1.45 0.00 0.00 41.25 37.51 3gxy s ASN 42 CO 0.01 -0.25 -0.03 -0.69 -3.72 0.00 0.00 177.10 172.42 3gxy s VAL 43 N 2.15 2.89 -1.44 -5.21 1.01 -0.28 -4.76 120.40 114.76 3gxy s VAL 43 Ca 0.21 -1.27 -0.13 0.00 0.00 0.00 0.00 61.98 60.79 3gxy s VAL 43 Cb -0.16 -2.59 0.10 0.00 0.00 0.00 0.00 36.38 33.73 3gxy s VAL 43 CO 0.09 0.01 0.66 -0.67 0.00 0.00 0.00 175.10 175.19 3gxy n ASP 44 N 4.63 -3.85 0.00 3.32 2.03 -1.26 -1.65 116.55 119.77 3gxy n ASP 44 Ca -0.14 -0.61 0.00 0.00 0.52 0.00 0.00 54.79 54.55 3gxy n ASP 44 Cb 0.45 -3.15 0.00 0.00 -0.72 0.00 0.00 41.12 37.69 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 -1.32 1.04 3.55 0.27 0.00 -1.26 -5.07 105.19 102.39 3gxy n GLY 45 Ca 0.02 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.70 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 -1.83 4.68 -0.01 1.61 0.01 -0.66 -5.06 113.70 112.43 3gxy s SER 46 Ca 0.00 -0.07 -0.30 0.00 1.31 0.00 0.00 55.95 56.89 3gxy s SER 46 Cb 0.00 -1.41 -0.05 0.00 0.21 0.00 0.00 66.02 64.77 3gxy s SER 46 CO 0.00 0.29 1.42 -0.76 0.41 0.00 0.00 173.24 174.60 3gxy s LEU 47 N -0.37 4.31 0.04 2.44 1.43 -1.26 -1.12 118.68 124.15 3gxy s LEU 47 Ca 0.06 2.11 0.09 0.00 -1.03 0.00 0.00 54.13 55.35 3gxy s LEU 47 Cb -0.12 -3.56 -0.03 0.00 0.03 0.00 0.00 46.19 42.51 3gxy s LEU 47 CO 0.02 -0.74 -0.25 -0.54 0.23 0.00 0.00 176.35 175.08 3gxy s LYS 48 N 2.55 1.72 0.02 1.70 -0.14 0.43 -4.92 119.74 121.09 3gxy s LYS 48 Ca 0.64 -1.05 -0.30 0.00 -1.36 0.00 0.00 55.97 53.90 3gxy s LYS 48 Cb -0.31 -1.87 -0.07 0.00 -1.68 0.00 0.00 37.83 33.90 3gxy s LYS 48 CO 0.26 0.48 1.74 -1.58 -0.76 0.00 0.00 175.35 175.50 3gxy s TRP 49 N -0.78 1.94 -0.16 3.18 0.52 -1.26 0.80 118.94 123.17 3gxy s TRP 49 Ca 0.11 0.05 -0.23 0.00 0.02 0.00 0.00 56.10 56.04 3gxy s TRP 49 Cb -0.10 -4.03 -0.02 0.00 -1.15 0.00 0.00 33.47 28.17 3gxy s TRP 49 CO 0.02 -4.35 0.74 -1.14 0.02 0.00 0.00 176.95 172.23 3gxy s GLN 50 N 3.66 4.29 0.37 4.98 0.74 0.49 -4.84 119.66 129.35 3gxy s GLN 50 Ca 0.78 0.85 -0.12 0.00 0.05 0.00 0.00 55.36 56.92 3gxy s GLN 50 Cb -0.38 -3.56 -0.07 0.00 1.10 0.00 0.00 33.01 30.10 3gxy s GLN 50 CO 0.34 -0.23 0.74 -1.25 -0.55 0.00 0.00 175.29 174.34 3gxy s PRO 51 N 1.85 3.85 0.02 1.67 0.04 -1.26 -4.88 135.00 136.28 3gxy s PRO 51 Ca 0.35 0.51 0.00 0.00 0.04 0.00 0.00 61.00 61.90 3gxy s PRO 51 Cb -0.16 -2.42 -0.02 0.00 0.04 0.00 0.00 34.50 31.93 3gxy s PRO 51 CO 0.12 0.05 -0.04 0.45 0.04 0.00 0.00 177.00 177.62 3gxy s SER 52 N -2.84 0.37 -0.03 6.66 0.15 -1.26 -5.04 113.70 111.71 3gxy s SER 52 Ca 0.52 -0.51 0.20 0.00 0.70 0.00 0.00 55.95 56.87 3gxy s SER 52 Cb -0.10 0.09 0.63 0.00 -1.71 0.00 0.00 66.02 64.92 3gxy s SER 52 CO 0.26 -0.28 1.53 -0.46 1.20 0.00 0.00 173.24 175.50 3gxy n ASN 53 N 1.59 4.07 0.44 5.45 6.94 -1.26 -4.60 115.26 127.88 3gxy n ASN 53 Ca -0.24 -2.13 -0.19 0.00 -0.02 0.00 0.00 54.58 52.01 3gxy n ASN 53 Cb 0.55 -0.49 -0.09 0.00 -2.36 0.00 0.00 39.78 37.39 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 3.99 -1.08 -0.39 -2.53 3.57 -1.96 0.19 116.94 118.73 3gxy h PHE 54 Ca 0.00 -0.02 0.08 0.00 3.53 0.00 0.00 57.97 61.55 3gxy h PHE 54 Cb 1.09 0.37 -0.07 0.00 2.79 0.00 0.00 35.95 40.13 3gxy h PHE 54 CO 0.54 -0.66 -0.04 0.82 -2.23 0.00 0.00 178.31 176.74 3gxy h ILE 55 N -1.12 0.66 -0.26 1.41 1.08 -1.88 -1.13 117.51 116.27 3gxy h ILE 55 Ca -0.11 -0.02 -0.10 0.00 -0.39 0.00 0.00 64.86 64.24 3gxy h ILE 55 Cb 0.87 0.60 -0.01 0.00 -3.07 0.00 0.00 36.82 35.21 3gxy h ILE 55 CO 0.16 0.01 -0.27 -0.33 -0.69 0.00 0.00 178.15 177.04 3gxy h GLU 56 N 0.06 0.51 -0.09 2.37 3.07 -1.75 -3.29 114.58 115.46 3gxy h GLU 56 Ca 0.19 -0.20 0.00 0.00 -0.50 0.00 0.00 59.36 58.85 3gxy h GLU 56 Cb 0.28 -0.03 0.00 0.00 -0.84 0.00 0.00 28.75 28.17 3gxy h GLU 56 CO -0.36 0.73 0.00 0.25 -1.40 0.00 0.00 179.01 178.24 3gxy n THR 57 N -4.11 0.38 -4.35 1.13 -2.24 0.64 -5.02 114.28 100.70 3gxy n THR 57 Ca -0.00 -0.69 -0.18 0.00 -2.27 0.00 0.00 64.05 60.90 3gxy n THR 57 Cb 0.42 0.90 -0.10 0.00 -2.10 0.00 0.00 70.33 69.45 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 -3.69 1.93 -1.02 0.00 1.04 0.13 -4.84 118.95 112.51 3gxy s ARG 59 Ca 0.24 -1.58 -0.03 0.00 -1.04 0.00 0.00 55.73 53.32 3gxy s ARG 59 Cb 0.01 0.50 0.00 0.00 -2.04 0.00 0.00 34.95 33.42 3gxy s ARG 59 CO 0.07 -0.83 0.87 0.09 -0.04 0.00 0.00 175.30 175.46 3gxy n ASN 60 N -1.21 -3.43 -4.78 -2.89 3.02 -1.26 -0.71 115.26 104.00 3gxy n ASN 60 Ca -0.02 -0.47 -0.34 0.00 -0.03 0.00 0.00 54.58 53.72 3gxy n ASN 60 Cb 0.61 -4.20 0.02 0.00 -0.61 0.00 0.00 39.78 35.60 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 -3.28 3.35 -0.28 3.41 -4.23 -1.26 -4.33 115.64 109.03 3gxy s THR 61 Ca 0.19 0.73 -0.24 0.00 -1.18 0.00 0.00 61.69 61.19 3gxy s THR 61 Cb -0.08 -3.25 0.10 0.00 1.34 0.00 0.00 72.50 70.61 3gxy s THR 61 CO 0.59 -0.29 0.89 -1.58 -0.54 0.00 0.00 174.62 173.69 3gxy s GLN 62 N -3.68 0.64 -0.06 3.99 0.74 -0.56 -4.97 119.66 115.77 3gxy s GLN 62 Ca 0.69 0.79 -0.23 0.00 0.05 0.00 0.00 55.36 56.66 3gxy s GLN 62 Cb -0.21 0.30 -0.04 0.00 1.10 0.00 0.00 33.01 34.16 3gxy s GLN 62 CO 0.33 -0.08 0.69 -1.17 -0.55 0.00 0.00 175.29 174.51 3gxy s LEU 63 N 0.42 4.33 -0.07 3.68 2.96 -1.26 -0.69 118.68 128.05 3gxy s LEU 63 Ca 0.01 1.19 0.05 0.00 -0.22 0.00 0.00 54.13 55.16 3gxy s LEU 63 Cb -0.05 -3.07 -0.01 0.00 0.50 0.00 0.00 46.19 43.56 3gxy s LEU 63 CO -0.05 -0.09 -0.24 0.00 -1.32 0.00 0.00 176.35 174.65 3gxy s ALA 64 N 0.70 2.08 0.00 5.97 0.00 0.10 -4.95 121.76 125.66 3gxy s ALA 64 Ca 0.37 -0.98 0.00 0.00 0.00 0.00 0.00 51.96 51.35 3gxy s ALA 64 Cb -0.18 -0.68 0.00 0.00 0.00 0.00 0.00 23.12 22.26 3gxy s ALA 64 CO 0.18 0.37 0.00 0.41 0.00 0.00 0.00 175.76 176.72 3gxy n GLY 65 N 3.10 1.01 0.01 0.00 0.00 -1.26 -2.53 105.19 105.51 3gxy n GLY 65 Ca -0.18 -0.64 0.12 0.00 0.00 0.00 0.00 46.02 45.32 3gxy n GLY 65 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3gxy n SER 66 N -3.07 0.53 0.00 1.61 3.41 -1.26 -4.68 113.62 110.16 3gxy n SER 66 Ca 0.00 -0.24 0.00 0.00 -0.26 0.00 0.00 58.87 58.37 3gxy n SER 66 Cb 0.00 0.28 0.00 0.00 -0.26 0.00 0.00 64.21 64.23 3gxy n SER 66 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 3gxy n SER 67 N -1.56 0.00 -4.73 4.04 3.41 -1.23 -5.04 113.62 108.51 3gxy n SER 67 Ca 0.05 -0.46 -0.40 0.00 -0.26 0.00 0.00 58.87 57.80 3gxy n SER 67 Cb 0.35 0.00 -0.05 0.00 -0.26 0.00 0.00 64.21 64.25 3gxy n SER 67 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 3gxy s GLU 68 N 0.00 4.49 -0.05 4.33 2.02 -1.05 -0.25 118.70 128.19 3gxy s GLU 68 Ca 0.00 1.06 -0.14 0.00 0.02 0.00 0.00 54.97 55.92 3gxy s GLU 68 Cb 0.00 -3.40 -0.05 0.00 0.10 0.00 0.00 34.13 30.78 3gxy s GLU 68 CO 0.00 0.19 0.36 -1.17 0.02 0.00 0.00 175.26 174.65 3gxy s LEU 69 N 0.29 4.42 0.05 1.80 2.96 0.12 0.03 118.68 128.36 3gxy s LEU 69 Ca 0.40 0.82 0.06 0.00 -0.22 0.00 0.00 54.13 55.20 3gxy s LEU 69 Cb -0.20 -2.49 -0.03 0.00 0.50 0.00 0.00 46.19 43.98 3gxy s LEU 69 CO 0.22 0.29 -0.18 0.00 -1.32 0.00 0.00 176.35 175.36 3gxy s ALA 70 N -0.78 1.54 0.30 5.97 0.00 0.14 -1.46 121.76 127.47 3gxy s ALA 70 Ca 0.22 -1.00 -0.20 0.00 0.00 0.00 0.00 51.96 50.98 3gxy s ALA 70 Cb -0.15 -0.27 0.03 0.00 0.00 0.00 0.00 23.12 22.73 3gxy s ALA 70 CO 0.11 0.32 0.76 0.00 0.00 0.00 0.00 175.76 176.94 3gxy s ALA 71 N -0.88 -1.13 -0.08 0.00 0.00 -0.69 -1.49 121.76 117.49 3gxy s ALA 71 Ca 0.05 -0.39 0.00 0.00 0.00 0.00 0.00 51.96 51.62 3gxy s ALA 71 Cb -0.09 0.79 -0.03 0.00 0.00 0.00 0.00 23.12 23.80 3gxy s ALA 71 CO 0.02 -1.03 -0.08 -1.21 0.00 0.00 0.00 175.76 173.47 3gxy s GLU 72 N -3.46 2.88 0.08 0.00 2.02 0.11 -0.60 118.70 119.72 3gxy s GLU 72 Ca 0.12 -0.57 0.07 0.00 0.02 0.00 0.00 54.97 54.61 3gxy s GLU 72 Cb -0.05 -2.61 -0.03 0.00 0.10 0.00 0.00 34.13 31.53 3gxy s GLU 72 CO 0.08 0.58 -0.18 0.00 0.02 0.00 0.00 175.26 175.75 3gxy s LYS 74 N -1.64 4.40 0.93 0.00 1.02 -0.63 -1.37 119.74 122.46 3gxy s LYS 74 Ca 0.04 1.76 -0.12 0.00 0.02 0.00 0.00 55.97 57.67 3gxy s LYS 74 Cb -0.09 -3.41 0.15 0.00 -0.52 0.00 0.00 37.83 33.95 3gxy s LYS 74 CO 0.03 -0.32 1.10 0.95 -0.92 0.00 0.00 175.35 176.19 3gxy s THR 75 N 1.42 2.38 0.58 2.17 -4.23 -0.09 -4.83 115.64 113.04 3gxy s THR 75 Ca 0.58 0.12 0.28 0.00 -1.18 0.00 0.00 61.69 61.50 3gxy s THR 75 Cb -0.28 -2.67 0.37 0.00 1.34 0.00 0.00 72.50 71.25 3gxy s THR 75 CO 0.27 -0.16 2.02 0.03 -0.54 0.00 0.00 174.62 176.24 3gxy h ARG 76 N -1.64 0.00 -0.00 3.99 3.08 -1.97 0.27 114.38 118.12 3gxy h ARG 76 Ca -0.51 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.54 3gxy h ARG 76 Cb 1.31 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.36 3gxy h ARG 76 CO 0.57 0.00 -0.03 0.00 -1.07 0.00 0.00 179.97 179.44 3gxy n ALA 77 N -2.36 2.60 -0.63 0.04 0.00 -1.26 -4.90 120.51 114.01 3gxy n ALA 77 Ca 0.04 -0.19 0.00 0.00 0.00 0.00 0.00 53.44 53.29 3gxy n ALA 77 Cb 0.46 -1.45 0.00 0.00 0.00 0.00 0.00 19.45 18.46 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 -1.11 0.00 -3.59 0.00 1.13 0.96 -5.06 117.38 109.71 3gxy n GLN 78 Ca 0.17 0.06 -0.37 0.00 -1.94 0.00 0.00 57.00 54.92 3gxy n GLN 78 Cb 0.22 -2.00 -0.06 0.00 0.11 0.00 0.00 30.24 28.51 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 -0.55 3.80 0.33 -1.09 -1.52 -1.26 -4.78 119.66 114.59 3gxy s GLN 79 Ca 0.00 0.26 -0.27 0.00 -1.95 0.00 0.00 55.36 53.40 3gxy s GLN 79 Cb 0.00 -3.17 -0.09 0.00 -0.22 0.00 0.00 33.01 29.53 3gxy s GLN 79 CO 0.00 0.68 1.05 -0.06 -0.25 0.00 0.00 175.29 176.71 3gxy s PHE 80 N -1.13 3.49 -0.04 0.91 0.08 -1.26 -0.92 117.98 119.11 3gxy s PHE 80 Ca 0.24 1.70 -0.11 0.00 0.12 0.00 0.00 56.93 58.88 3gxy s PHE 80 Cb -0.15 -3.15 0.02 0.00 -0.57 0.00 0.00 43.02 39.16 3gxy s PHE 80 CO 0.13 -0.42 0.25 0.14 -0.10 0.00 0.00 175.22 175.22 3gxy s VAL 81 N -1.42 0.05 0.57 -0.44 -7.23 -0.47 -4.93 120.40 106.52 3gxy s VAL 81 Ca 0.51 -0.37 -0.12 0.00 -1.81 0.00 0.00 61.98 60.18 3gxy s VAL 81 Cb -0.26 -0.49 -0.05 0.00 0.56 0.00 0.00 36.38 36.14 3gxy s VAL 81 CO 0.33 -0.21 0.99 -0.94 -0.31 0.00 0.00 175.10 174.96 3gxy s SER 82 N -0.85 6.35 0.10 4.85 1.04 -1.26 -1.27 113.70 122.67 3gxy s SER 82 Ca -0.09 1.42 -0.25 0.00 0.48 0.00 0.00 55.95 57.51 3gxy s SER 82 Cb -0.05 -2.46 0.08 0.00 0.10 0.00 0.00 66.02 63.69 3gxy s SER 82 CO 0.02 -0.76 0.69 0.28 0.98 0.00 0.00 173.24 174.46 3gxy s THR 83 N -2.97 0.00 0.09 2.02 -1.32 0.23 -4.87 115.64 108.82 3gxy s THR 83 Ca 0.55 0.00 -0.21 0.00 -1.21 0.00 0.00 61.69 60.83 3gxy s THR 83 Cb -0.11 -1.00 0.05 0.00 -1.51 0.00 0.00 72.50 69.93 3gxy s THR 83 CO 0.46 0.00 0.50 -1.59 -2.21 0.00 0.00 174.62 171.79 3gxy s LYS 84 N -3.45 1.09 -0.10 7.08 -2.85 -1.26 -1.71 119.74 118.54 3gxy s LYS 84 Ca 0.02 -0.40 -0.13 0.00 -1.00 0.00 0.00 55.97 54.46 3gxy s LYS 84 Cb -0.01 0.49 0.03 0.00 -2.06 0.00 0.00 37.83 36.28 3gxy s LYS 84 CO -0.11 -0.42 0.33 -1.50 0.10 0.00 0.00 175.35 173.76 3gxy s ILE 85 N -3.04 0.01 -0.51 3.79 2.07 -0.53 -5.00 121.20 117.99 3gxy s ILE 85 Ca -0.02 -0.11 -0.22 0.00 -1.41 0.00 0.00 60.65 58.89 3gxy s ILE 85 Cb -0.00 -0.51 0.04 0.00 0.13 0.00 0.00 42.46 42.12 3gxy s ILE 85 CO -0.06 -0.06 0.81 0.21 -1.91 0.00 0.00 174.94 173.93 3gxy s ASN 86 N -0.16 6.33 0.65 4.50 3.84 -1.26 -0.70 114.94 128.15 3gxy s ASN 86 Ca -0.03 -0.43 0.40 0.00 0.21 0.00 0.00 52.86 53.01 3gxy s ASN 86 Cb -0.03 -2.38 2.21 0.00 -0.55 0.00 0.00 41.25 40.50 3gxy s ASN 86 CO 0.01 -1.04 2.28 -0.07 -2.79 0.00 0.00 177.10 175.49 3gxy h LEU 87 N 10.39 0.00 -1.06 3.21 3.38 -0.97 -1.27 115.31 128.99 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 1.08 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.83 3gxy h LEU 87 CO 1.02 0.00 0.00 0.44 0.09 0.00 0.00 178.44 179.99 3gxy h ASP 88 N 0.00 0.00 -0.93 -0.43 3.32 -1.84 0.18 116.42 116.72 3gxy h ASP 88 Ca 0.01 0.00 0.09 0.00 0.02 0.00 0.00 57.03 57.15 3gxy h ASP 88 Cb 0.12 0.00 -0.07 0.00 0.22 0.00 0.00 39.33 39.60 3gxy h ASP 88 CO -0.00 0.00 0.57 0.44 -1.72 0.00 0.00 179.24 178.53 3gxy h ASP 89 N 0.00 0.86 0.00 6.45 3.32 -1.61 -3.37 116.42 122.07 3gxy h ASP 89 Ca 0.00 0.04 0.00 0.00 0.02 0.00 0.00 57.03 57.09 3gxy h ASP 89 Cb 0.43 -0.14 0.00 0.00 0.22 0.00 0.00 39.33 39.84 3gxy h ASP 89 CO 0.00 0.50 0.00 1.41 -1.72 0.00 0.00 179.24 179.43 3gxy n HIS 90 N -4.63 0.00 -3.21 4.55 8.25 -1.02 -5.00 115.22 114.15 3gxy n HIS 90 Ca 0.16 0.00 -0.40 0.00 -0.26 0.00 0.00 57.72 57.22 3gxy n HIS 90 Cb 0.27 0.00 -0.07 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 -0.01 5.06 0.16 1.59 -1.09 0.59 -1.31 121.20 126.20 3gxy s ILE 91 Ca 0.00 0.96 0.10 0.00 -2.23 0.00 0.00 60.65 59.48 3gxy s ILE 91 Cb 0.00 -3.86 -0.04 0.00 -1.58 0.00 0.00 42.46 36.98 3gxy s ILE 91 CO 0.00 0.11 -0.17 0.00 -1.23 0.00 0.00 174.94 173.64 3gxy s ALA 92 N 2.10 2.72 -0.46 9.38 0.00 0.26 -4.70 121.76 131.06 3gxy s ALA 92 Ca 0.23 -1.48 -0.18 0.00 0.00 0.00 0.00 51.96 50.53 3gxy s ALA 92 Cb -0.16 -0.57 0.04 0.00 0.00 0.00 0.00 23.12 22.43 3gxy s ALA 92 CO 0.09 0.50 0.51 1.21 0.00 0.00 0.00 175.76 178.07 3gxy s ASN 93 N -2.53 6.20 -0.54 0.00 2.47 -1.26 -1.09 114.94 118.20 3gxy s ASN 93 Ca 0.21 -0.84 -0.09 0.00 0.42 0.00 0.00 52.86 52.56 3gxy s ASN 93 Cb -0.09 -2.25 0.14 0.00 -1.45 0.00 0.00 41.25 37.60 3gxy s ASN 93 CO 0.12 -0.71 0.41 -0.63 -3.72 0.00 0.00 177.10 172.57 3gxy s ILE 94 N 2.26 4.34 -1.52 -5.21 -1.09 0.75 -4.67 121.20 116.07 3gxy s ILE 94 Ca 0.12 -2.01 -0.09 0.00 -2.23 0.00 0.00 60.65 56.44 3gxy s ILE 94 Cb -0.19 -3.83 0.07 0.00 -1.58 0.00 0.00 42.46 36.93 3gxy s ILE 94 CO 0.12 -0.82 0.69 -0.67 -1.23 0.00 0.00 174.94 173.03 3gxy n ASP 95 N 4.62 -2.36 0.00 3.58 2.03 -1.26 -2.10 116.55 121.07 3gxy n ASP 95 Ca -0.04 -0.94 0.00 0.00 0.52 0.00 0.00 54.79 54.34 3gxy n ASP 95 Cb 0.41 -3.26 0.00 0.00 -0.72 0.00 0.00 41.12 37.55 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 -1.69 0.69 2.94 0.27 0.00 -1.26 -5.05 105.19 101.09 3gxy n GLY 96 Ca -0.11 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.66 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 -2.21 0.99 0.18 2.61 2.01 -0.89 -5.11 115.64 113.22 3gxy s THR 97 Ca 0.00 -0.32 -0.31 0.00 0.31 0.00 0.00 61.69 61.36 3gxy s THR 97 Cb 0.00 -0.98 -0.10 0.00 0.01 0.00 0.00 72.50 71.43 3gxy s THR 97 CO 0.00 0.35 1.52 -0.76 -0.69 0.00 0.00 174.62 175.03 3gxy s LEU 98 N 1.28 4.37 0.05 4.42 1.43 -1.26 -0.18 118.68 128.80 3gxy s LEU 98 Ca -0.03 2.59 0.03 0.00 -1.03 0.00 0.00 54.13 55.68 3gxy s LEU 98 Cb -0.14 -3.60 -0.03 0.00 0.03 0.00 0.00 46.19 42.46 3gxy s LEU 98 CO -0.03 -0.78 -0.09 -0.54 0.23 0.00 0.00 176.35 175.14 3gxy s LYS 99 N 0.82 0.60 -0.33 1.70 -0.14 -0.25 -4.91 119.74 117.22 3gxy s LYS 99 Ca 0.67 -0.83 -0.16 0.00 -1.36 0.00 0.00 55.97 54.29 3gxy s LYS 99 Cb -0.42 -0.37 -0.01 0.00 -1.68 0.00 0.00 37.83 35.34 3gxy s LYS 99 CO 0.34 0.07 0.41 -0.47 -0.76 0.00 0.00 175.35 174.93 3gxy s TYR 100 N -1.54 3.21 0.00 3.18 5.04 -1.26 -0.57 117.35 125.41 3gxy s TYR 100 Ca -0.07 0.12 0.00 0.00 -2.44 0.00 0.00 57.07 54.68 3gxy s TYR 100 Cb -0.09 -2.73 0.00 0.00 0.35 0.00 0.00 41.96 39.49 3gxy s TYR 100 CO 0.00 -0.43 0.07 -0.85 -1.34 0.00 0.00 175.55 173.01