#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x4r s SER 2 N 0.00 5.61 0.11 1.61 1.04 -1.26 -5.03 113.70 115.78 1x4r s SER 2 Ca 0.00 0.04 -0.27 0.00 0.48 0.00 0.00 55.95 56.20 1x4r s SER 2 Cb 0.00 -1.54 -0.08 0.00 0.10 0.00 0.00 66.02 64.49 1x4r s SER 2 CO 0.00 0.19 1.45 0.28 0.98 0.00 0.00 173.24 176.14 1x4r h SER 3 N 3.42 -1.59 0.00 7.02 0.02 -2.10 -3.44 113.55 116.89 1x4r h SER 3 Ca -0.47 0.21 0.00 0.00 -0.84 0.00 0.00 61.79 60.70 1x4r h SER 3 Cb 1.17 0.66 0.00 0.00 0.14 0.00 0.00 62.40 64.37 1x4r h SER 3 CO 0.66 -0.30 0.00 0.61 -1.14 0.00 0.00 176.83 176.66 1x4r n GLY 4 N -1.29 1.37 3.76 -3.77 0.00 -1.26 -4.70 105.19 99.30 1x4r n GLY 4 Ca -0.02 -0.32 -0.24 0.00 0.00 0.00 0.00 46.02 45.45 1x4r n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1x4r s SER 5 N -4.00 4.59 -0.29 1.61 1.04 -1.26 -5.10 113.70 110.29 1x4r s SER 5 Ca 0.00 -0.93 -0.18 0.00 0.48 0.00 0.00 55.95 55.32 1x4r s SER 5 Cb 0.00 -0.57 -0.02 0.00 0.10 0.00 0.00 66.02 65.53 1x4r s SER 5 CO 0.00 -0.48 0.53 -0.55 0.98 0.00 0.00 173.24 173.73 1x4r s SER 6 N -3.92 6.41 0.00 7.02 0.15 -1.26 -4.99 113.70 117.11 1x4r s SER 6 Ca 0.41 0.37 0.00 0.00 0.70 0.00 0.00 55.95 57.43 1x4r s SER 6 Cb 0.01 -2.29 0.00 0.00 -1.71 0.00 0.00 66.02 62.03 1x4r s SER 6 CO 0.23 -0.37 0.00 0.61 1.20 0.00 0.00 173.24 174.91 1x4r n GLY 7 N 4.51 3.50 3.77 9.45 0.00 -1.26 -5.12 105.19 120.04 1x4r n GLY 7 Ca -0.04 -0.35 -0.38 0.00 0.00 0.00 0.00 46.02 45.25 1x4r n GLY 7 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1x4r s LYS 8 N 3.91 4.31 -0.41 1.61 1.02 -1.26 -5.02 119.74 123.90 1x4r s LYS 8 Ca 0.00 1.61 -0.07 0.00 0.02 0.00 0.00 55.97 57.53 1x4r s LYS 8 Cb 0.00 -2.75 0.09 0.00 -0.52 0.00 0.00 37.83 34.65 1x4r s LYS 8 CO 0.00 -0.03 0.23 -1.12 -0.92 0.00 0.00 175.35 173.52 1x4r s SER 9 N -1.34 5.47 -0.12 2.83 0.01 -1.26 -5.07 113.70 114.22 1x4r s SER 9 Ca 0.53 -1.71 -0.30 0.00 1.31 0.00 0.00 55.95 55.79 1x4r s SER 9 Cb -0.25 -1.92 -0.02 0.00 0.21 0.00 0.00 66.02 64.04 1x4r s SER 9 CO 0.32 -0.54 1.14 -0.51 0.41 0.00 0.00 173.24 174.05 1x4r s ILE 10 N 1.32 4.47 -0.24 1.44 2.07 -1.26 -5.01 121.20 123.99 1x4r s ILE 10 Ca 0.04 1.77 -0.26 0.00 -1.41 0.00 0.00 60.65 60.79 1x4r s ILE 10 Cb -0.23 -4.14 0.07 0.00 0.13 0.00 0.00 42.46 38.29 1x4r s ILE 10 CO -0.01 -0.06 0.73 0.00 -1.91 0.00 0.00 174.94 173.70 1x4r s ARG 11 N 2.60 0.86 -0.10 3.50 1.70 -1.26 -5.16 118.95 121.09 1x4r s ARG 11 Ca 0.52 0.86 0.02 0.00 -0.47 0.00 0.00 55.73 56.65 1x4r s ARG 11 Cb -0.21 0.41 0.02 0.00 -0.57 0.00 0.00 34.95 34.60 1x4r s ARG 11 CO 0.17 -0.13 -0.13 -0.51 -1.08 0.00 0.00 175.30 173.61 1x4r s LEU 12 N 0.11 1.61 0.52 -1.89 1.02 -1.26 -5.13 118.68 113.66 1x4r s LEU 12 Ca -0.02 -0.37 -0.17 0.00 0.02 0.00 0.00 54.13 53.60 1x4r s LEU 12 Cb -0.04 -0.97 -0.08 0.00 0.02 0.00 0.00 46.19 45.12 1x4r s LEU 12 CO 0.02 -0.00 0.99 0.00 0.02 0.00 0.00 176.35 177.38 1x4r s ALA 13 N 1.00 3.01 -1.40 4.21 0.00 -1.26 -3.90 121.76 123.43 1x4r s ALA 13 Ca -0.07 0.24 -0.08 0.00 0.00 0.00 0.00 51.96 52.04 1x4r s ALA 13 Cb -0.15 -3.14 0.04 0.00 0.00 0.00 0.00 23.12 19.87 1x4r s ALA 13 CO -0.01 -0.29 1.02 1.63 0.00 0.00 0.00 175.76 178.10 1x4r n LYS 14 N -1.56 -6.45 -0.04 0.00 4.76 -1.26 -4.91 118.16 108.70 1x4r n LYS 14 Ca 0.07 0.71 -0.14 0.00 -2.87 0.00 0.00 58.31 56.09 1x4r n LYS 14 Cb 0.54 -5.63 -0.08 0.00 -1.84 0.00 0.00 35.03 28.01 1x4r n LYS 14 CO 0.00 0.00 0.00 1.05 -1.37 0.00 0.00 177.40 177.08 1x4r h GLU 15 N -2.26 0.32 -0.10 1.97 4.11 -2.04 -3.09 114.58 113.50 1x4r h GLU 15 Ca -0.58 -0.21 0.03 0.00 0.07 0.00 0.00 59.36 58.67 1x4r h GLU 15 Cb 1.37 0.03 -0.00 0.00 0.50 0.00 0.00 28.75 30.64 1x4r h GLU 15 CO 0.59 0.81 0.09 1.57 0.07 0.00 0.00 179.01 182.14 1x4r h LYS 16 N -0.13 0.00 -1.39 1.06 5.09 -1.92 -2.53 116.57 116.76 1x4r h LYS 16 Ca 0.00 0.00 0.48 0.00 0.09 0.00 0.00 60.65 61.22 1x4r h LYS 16 Cb 0.80 0.00 -0.14 0.00 0.10 0.00 0.00 32.23 32.99 1x4r h LYS 16 CO 0.05 0.00 0.89 -1.91 -2.09 0.00 0.00 179.45 176.39 1x4r n GLU 17 N -4.21 -0.04 -0.29 0.07 4.07 -1.17 0.66 120.64 119.74 1x4r n GLU 17 Ca -0.01 1.25 0.11 0.00 -0.06 0.00 0.00 57.16 58.46 1x4r n GLU 17 Cb 0.20 -2.48 0.26 0.00 -0.06 0.00 0.00 31.44 29.36 1x4r n GLU 17 CO 0.00 0.00 0.00 1.03 -0.06 0.00 0.00 177.13 178.10 1x4r h SER 18 N 0.00 0.07 0.00 4.31 0.87 -1.66 -0.18 113.55 116.96 1x4r h SER 18 Ca 0.88 0.18 -0.21 0.00 -1.23 0.00 0.00 61.79 61.41 1x4r h SER 18 Cb 2.86 0.22 -0.03 0.00 -0.44 0.00 0.00 62.40 65.01 1x4r h SER 18 CO -0.46 -0.09 -1.19 -0.61 -0.53 0.00 0.00 176.83 173.94 1x4r h GLN 19 N 0.26 0.00 -0.97 2.24 4.15 -0.03 -3.26 115.11 117.51 1x4r h GLN 19 Ca 0.52 0.00 0.17 0.00 0.77 0.00 0.00 58.65 60.11 1x4r h GLN 19 Cb 1.00 0.00 -0.17 0.00 0.21 0.00 0.00 27.48 28.52 1x4r h GLN 19 CO -0.59 0.90 -0.33 0.00 -1.93 0.00 0.00 178.83 176.87 1x4r h ALA 20 N -0.55 0.33 -0.57 3.38 0.00 -1.11 0.48 119.26 121.23 1x4r h ALA 20 Ca -0.32 0.31 -0.07 0.00 0.00 0.00 0.00 54.91 54.83 1x4r h ALA 20 Cb 1.23 0.90 -0.02 0.00 0.00 0.00 0.00 17.79 19.90 1x4r h ALA 20 CO -0.19 -0.54 0.07 0.22 0.00 0.00 0.00 179.25 178.81 1x4r h ASP 21 N -0.01 0.92 -0.54 0.00 3.58 -1.23 -0.69 116.42 118.45 1x4r h ASP 21 Ca 0.39 -0.27 0.16 0.00 0.42 0.00 0.00 57.03 57.72 1x4r h ASP 21 Cb 0.64 -0.24 -0.02 0.00 1.72 0.00 0.00 39.33 41.42 1x4r h ASP 21 CO -0.98 0.96 0.51 0.22 -2.88 0.00 0.00 179.24 177.06 1x4r h TYR 22 N 0.84 0.00 0.00 0.28 3.20 -0.11 0.37 116.97 121.56 1x4r h TYR 22 Ca 0.17 0.00 0.00 0.00 3.14 0.00 0.00 58.73 62.04 1x4r h TYR 22 Cb 0.44 0.00 0.00 0.00 1.54 0.00 0.00 36.73 38.71 1x4r h TYR 22 CO 0.03 0.00 -0.74 -0.89 -1.64 0.00 0.00 178.16 174.92 1x4r n ILE 23 N -3.86 1.45 -0.27 1.81 5.41 -0.65 -4.40 119.36 118.83 1x4r n ILE 23 Ca 0.10 0.18 0.22 0.00 1.00 0.00 0.00 62.75 64.26 1x4r n ILE 23 Cb 0.72 -2.37 0.55 0.00 -0.71 0.00 0.00 39.64 37.83 1x4r n ILE 23 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 176.55 176.83 1x4r h SER 24 N -0.99 0.36 -1.40 4.38 0.02 -0.95 -1.50 113.55 113.46 1x4r h SER 24 Ca 0.00 0.05 0.42 0.00 -0.84 0.00 0.00 61.79 61.42 1x4r h SER 24 Cb 0.74 -0.01 -0.07 0.00 0.14 0.00 0.00 62.40 63.19 1x4r h SER 24 CO 0.00 0.11 0.99 1.07 -1.14 0.00 0.00 176.83 177.86 1x4r n THR 25 N -4.51 -0.05 -4.01 -2.27 5.66 0.13 -3.01 114.28 106.23 1x4r n THR 25 Ca 0.22 1.20 -0.31 0.00 -3.05 0.00 0.00 64.05 62.11 1x4r n THR 25 Cb 0.83 -1.99 -0.15 0.00 -1.55 0.00 0.00 70.33 67.47 1x4r n THR 25 CO 0.00 0.00 0.00 -0.72 -3.05 0.00 0.00 175.07 171.30 1x4r s TYR 26 N -4.52 3.40 -0.08 1.09 -0.85 -0.57 -5.08 117.35 110.73 1x4r s TYR 26 Ca -0.04 -2.65 -0.21 0.00 -0.52 0.00 0.00 57.07 53.65 1x4r s TYR 26 Cb 0.21 -2.49 0.05 0.00 0.38 0.00 0.00 41.96 40.11 1x4r s TYR 26 CO 0.67 -0.91 0.48 0.54 -1.52 0.00 0.00 175.55 174.81 1x4r s VAL 27 N 1.04 0.02 -0.12 -3.49 0.11 -1.16 -3.76 120.40 113.04 1x4r s VAL 27 Ca 0.04 -0.18 0.00 0.00 -2.93 0.00 0.00 61.98 58.91 1x4r s VAL 27 Cb -0.19 -0.76 0.02 0.00 -1.53 0.00 0.00 36.38 33.92 1x4r s VAL 27 CO -0.08 -0.10 -0.10 -0.70 -3.33 0.00 0.00 175.10 170.79 1x4r s GLU 28 N -0.79 1.76 -0.21 1.54 2.56 -0.92 -4.92 118.70 117.74 1x4r s GLU 28 Ca -0.09 -0.36 -0.02 0.00 0.00 0.00 0.00 54.97 54.51 1x4r s GLU 28 Cb -0.03 -1.71 0.01 0.00 2.00 0.00 0.00 34.13 34.39 1x4r s GLU 28 CO 0.05 -0.22 -0.10 -1.58 -0.56 0.00 0.00 175.26 172.84 1x4r s TRP 29 N 1.53 2.90 0.12 5.30 0.52 -1.26 -2.13 118.94 125.92 1x4r s TRP 29 Ca 0.03 -1.25 0.08 0.00 0.02 0.00 0.00 56.10 54.98 1x4r s TRP 29 Cb -0.13 -2.03 -0.04 0.00 -1.15 0.00 0.00 33.47 30.12 1x4r s TRP 29 CO -0.07 -0.66 -0.20 -0.65 0.02 0.00 0.00 176.95 175.39 1x4r s GLN 30 N 1.40 1.16 -0.03 4.98 -0.21 -1.14 -2.68 119.66 123.13 1x4r s GLN 30 Ca 0.05 -1.23 0.07 0.00 0.02 0.00 0.00 55.36 54.26 1x4r s GLN 30 Cb -0.14 -1.34 -0.02 0.00 1.00 0.00 0.00 33.01 32.51 1x4r s GLN 30 CO -0.07 0.30 -0.24 1.52 -2.12 0.00 0.00 175.29 174.68 1x4r s TYR 31 N -1.46 2.41 -0.46 0.91 1.13 -0.46 -1.30 117.35 118.12 1x4r s TYR 31 Ca 0.09 -0.47 -0.20 0.00 -1.41 0.00 0.00 57.07 55.08 1x4r s TYR 31 Cb -0.09 -1.54 0.03 0.00 -1.10 0.00 0.00 41.96 39.26 1x4r s TYR 31 CO 0.05 -0.05 0.65 0.42 -2.51 0.00 0.00 175.55 174.10 1x4r s ILE 32 N -0.51 4.82 0.88 -3.49 1.09 0.72 -2.21 121.20 122.50 1x4r s ILE 32 Ca 0.07 -0.06 -0.12 0.00 -1.10 0.00 0.00 60.65 59.44 1x4r s ILE 32 Cb -0.11 -4.24 0.12 0.00 -1.06 0.00 0.00 42.46 37.16 1x4r s ILE 32 CO 0.00 -0.68 1.11 -0.62 -0.10 0.00 0.00 174.94 174.66 1x4r s ASP 33 N 2.22 3.77 0.00 3.58 2.15 0.76 -3.17 116.67 125.97 1x4r s ASP 33 Ca 0.21 1.17 0.00 0.00 0.43 0.00 0.00 52.55 54.35 1x4r s ASP 33 Cb -0.15 -1.82 0.00 0.00 -0.30 0.00 0.00 42.92 40.65 1x4r s ASP 33 CO 0.17 -2.41 0.48 0.29 -0.17 0.00 0.00 175.17 173.53 1x4r n LYS 34 N -3.70 0.00 -0.10 4.34 4.76 -1.26 -2.50 118.16 119.70 1x4r n LYS 34 Ca 0.07 0.48 0.06 0.00 -2.87 0.00 0.00 58.31 56.05 1x4r n LYS 34 Cb 0.58 -0.73 0.09 0.00 -1.84 0.00 0.00 35.03 33.12 1x4r n LYS 34 CO 0.00 0.00 0.00 -1.71 -1.37 0.00 0.00 177.40 174.32 1x4r n ASN 35 N -2.33 1.95 -4.18 4.39 5.15 -1.26 -5.04 115.26 113.94 1x4r n ASN 35 Ca 0.00 -2.67 -0.15 0.00 -0.60 0.00 0.00 54.58 51.15 1x4r n ASN 35 Cb 0.00 -0.30 -0.11 0.00 -0.53 0.00 0.00 39.78 38.84 1x4r n ASN 35 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 1x4r s ILE 36 N -2.08 1.00 -0.37 -1.44 1.09 -1.04 -5.12 121.20 113.23 1x4r s ILE 36 Ca 0.21 -1.56 0.04 0.00 -1.10 0.00 0.00 60.65 58.23 1x4r s ILE 36 Cb 0.18 -1.29 0.11 0.00 -1.06 0.00 0.00 42.46 40.40 1x4r s ILE 36 CO 0.02 -0.47 0.10 -0.89 -0.10 0.00 0.00 174.94 173.59 1x4r s THR 37 N -2.15 2.21 0.52 2.92 2.01 -1.26 0.27 115.64 120.16 1x4r s THR 37 Ca 0.04 -2.46 0.05 0.00 0.31 0.00 0.00 61.69 59.62 1x4r s THR 37 Cb -0.05 -2.62 0.02 0.00 0.01 0.00 0.00 72.50 69.86 1x4r s THR 37 CO 0.01 -0.65 0.32 -1.10 -0.69 0.00 0.00 174.62 172.51 1x4r s GLN 38 N 0.72 2.26 0.14 4.92 -0.21 -0.94 -4.96 119.66 121.59 1x4r s GLN 38 Ca 0.12 -2.04 0.07 0.00 0.02 0.00 0.00 55.36 53.53 1x4r s GLN 38 Cb -0.20 -2.01 -0.04 0.00 1.00 0.00 0.00 33.01 31.76 1x4r s GLN 38 CO -0.08 -0.52 -0.16 0.00 -2.12 0.00 0.00 175.29 172.42 1x4r s PHE 40 N -2.08 2.43 1.12 0.00 0.08 -1.09 -4.88 117.98 113.55 1x4r s PHE 40 Ca 0.12 1.09 -0.18 0.00 0.12 0.00 0.00 56.93 58.08 1x4r s PHE 40 Cb -0.05 -3.22 0.26 0.00 -0.57 0.00 0.00 43.02 39.44 1x4r s PHE 40 CO 0.05 -2.35 1.21 0.34 -0.10 0.00 0.00 175.22 174.36 1x4r s ASP 41 N -3.66 1.69 0.28 1.36 2.15 -1.26 -4.67 116.67 112.55 1x4r s ASP 41 Ca 0.63 0.43 0.06 0.00 0.43 0.00 0.00 52.55 54.10 1x4r s ASP 41 Cb -0.17 -0.54 0.41 0.00 -0.30 0.00 0.00 42.92 42.32 1x4r s ASP 41 CO 0.56 -3.63 1.67 0.07 -0.17 0.00 0.00 175.17 173.66 1x4r h LYS 42 N -2.25 0.23 0.07 4.34 2.10 -1.99 0.30 116.57 119.38 1x4r h LYS 42 Ca -0.44 -0.12 -0.18 0.00 -2.00 0.00 0.00 60.65 57.91 1x4r h LYS 42 Cb 1.26 0.00 0.02 0.00 -0.90 0.00 0.00 32.23 32.61 1x4r h LYS 42 CO 0.33 0.65 -0.76 0.52 -2.00 0.00 0.00 179.45 178.19 1x4r h MET 43 N 0.19 0.39 -0.12 0.07 2.86 -2.02 -3.33 114.93 112.97 1x4r h MET 43 Ca 0.01 -0.52 -0.20 0.00 -2.06 0.00 0.00 59.70 56.94 1x4r h MET 43 Cb 0.89 0.17 0.00 0.00 0.06 0.00 0.00 31.60 32.72 1x4r h MET 43 CO 0.07 1.19 -0.74 1.15 1.06 0.00 0.00 176.91 179.64 1x4r h THR 44 N -0.17 1.33 -0.94 2.22 2.02 -1.92 -3.14 112.91 112.31 1x4r h THR 44 Ca -0.12 -2.04 0.27 0.00 0.77 0.00 0.00 66.41 65.29 1x4r h THR 44 Cb 1.52 2.03 -0.17 0.00 -1.74 0.00 0.00 68.15 69.79 1x4r h THR 44 CO 0.15 0.63 0.17 -1.13 0.37 0.00 0.00 175.52 175.71 1x4r h ASN 45 N 0.41 -0.20 0.39 4.18 -1.24 -0.51 0.61 115.58 119.22 1x4r h ASN 45 Ca -0.04 0.24 -0.24 0.00 0.71 0.00 0.00 56.30 56.98 1x4r h ASN 45 Cb 1.34 0.37 0.00 0.00 0.73 0.00 0.00 38.32 40.77 1x4r h ASN 45 CO 0.14 -0.29 -1.00 0.00 -1.29 0.00 0.00 177.43 174.99 1x4r h MET 46 N 0.08 0.38 -0.01 6.67 -0.00 -1.69 -3.03 114.93 117.35 1x4r h MET 46 Ca 0.61 -0.45 0.00 0.00 -0.00 0.00 0.00 59.70 59.86 1x4r h MET 46 Cb 1.30 0.14 -0.00 0.00 -0.00 0.00 0.00 31.60 33.04 1x4r h MET 46 CO -0.80 1.13 0.35 0.87 -0.00 0.00 0.00 176.91 178.46 1x4r h LYS 47 N 0.20 0.00 0.00 -0.10 1.57 0.26 0.08 116.57 118.58 1x4r h LYS 47 Ca -0.09 0.00 -0.12 0.00 -1.87 0.00 0.00 60.65 58.57 1x4r h LYS 47 Cb 1.65 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.95 1x4r h LYS 47 CO 0.17 0.00 -1.19 1.28 -0.57 0.00 0.00 179.45 179.14 1x4r n LEU 48 N -2.90 1.90 -0.25 2.94 4.77 -0.89 -4.16 117.00 118.40 1x4r n LEU 48 Ca -0.02 0.43 0.06 0.00 -0.03 0.00 0.00 56.01 56.45 1x4r n LEU 48 Cb 0.39 -0.82 0.19 0.00 -2.33 0.00 0.00 43.42 40.85 1x4r n LEU 48 CO 0.13 -0.10 0.95 1.05 -1.33 0.00 0.00 177.39 178.10 1x4r h GLU 49 N -1.00 0.30 -0.99 3.23 4.11 -1.33 0.14 114.58 119.04 1x4r h GLU 49 Ca -0.18 -0.02 0.14 0.00 0.07 0.00 0.00 59.36 59.38 1x4r h GLU 49 Cb 1.02 -0.07 -0.09 0.00 0.50 0.00 0.00 28.75 30.11 1x4r h GLU 49 CO -0.11 0.20 0.62 -0.39 0.07 0.00 0.00 179.01 179.40 1x4r h VAL 50 N 0.31 0.85 -0.12 -1.06 -1.51 -1.21 0.16 116.25 113.65 1x4r h VAL 50 Ca 0.42 -0.30 -0.14 0.00 -1.23 0.00 0.00 66.70 65.46 1x4r h VAL 50 Cb 0.71 -0.11 -0.01 0.00 -2.13 0.00 0.00 31.29 29.75 1x4r h VAL 50 CO -0.49 0.16 -0.51 0.00 -1.23 0.00 0.00 177.57 175.50 1x4r h ALA 51 N 1.58 0.90 -0.10 5.19 0.00 -0.91 -0.36 119.26 125.56 1x4r h ALA 51 Ca 0.51 -0.49 -0.19 0.00 0.00 0.00 0.00 54.91 54.75 1x4r h ALA 51 Cb 0.65 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.35 1x4r h ALA 51 CO -0.28 0.67 -0.73 2.35 0.00 0.00 0.00 179.25 181.25 1x4r h TRP 52 N 0.26 0.65 0.05 0.00 7.01 -0.18 0.23 115.95 123.97 1x4r h TRP 52 Ca 0.01 -0.29 -0.27 0.00 2.11 0.00 0.00 58.89 60.46 1x4r h TRP 52 Cb 0.99 -0.10 0.02 0.00 -2.10 0.00 0.00 29.16 27.97 1x4r h TRP 52 CO 0.03 1.06 -1.09 0.87 -2.79 0.00 0.00 178.44 176.51 1x4r h LYS 53 N 0.33 0.56 0.00 2.65 1.79 -0.71 -3.09 116.57 118.10 1x4r h LYS 53 Ca -0.03 -0.66 0.00 0.00 -2.18 0.00 0.00 60.65 57.77 1x4r h LYS 53 Cb 1.32 0.20 0.00 0.00 -1.58 0.00 0.00 32.23 32.17 1x4r h LYS 53 CO 0.13 1.27 0.00 0.00 -1.08 0.00 0.00 179.45 179.77 1x4r n ALA 54 N -2.62 2.27 -3.10 3.86 0.00 -0.15 -4.84 120.51 115.93 1x4r n ALA 54 Ca -0.10 -0.08 -0.21 0.00 0.00 0.00 0.00 53.44 53.05 1x4r n ALA 54 Cb 0.91 -1.21 0.04 0.00 0.00 0.00 0.00 19.45 19.20 1x4r n ALA 54 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1x4r n LYS 55 N -0.79 -5.28 -1.67 0.00 5.02 -1.16 -4.98 118.16 109.30 1x4r n LYS 55 Ca 0.10 0.82 -0.30 0.00 -2.02 0.00 0.00 58.31 56.91 1x4r n LYS 55 Cb 0.04 -5.58 0.06 0.00 -0.02 0.00 0.00 35.03 29.53 1x4r n LYS 55 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 1x4r s LYS 56 N -5.77 2.76 -0.04 1.97 -0.14 0.79 -5.00 119.74 114.31 1x4r s LYS 56 Ca 0.35 0.73 0.03 0.00 -1.36 0.00 0.00 55.97 55.71 1x4r s LYS 56 Cb -0.15 -1.99 -0.25 0.00 -1.68 0.00 0.00 37.83 33.76 1x4r s LYS 56 CO 0.43 -1.17 0.67 -0.22 -0.76 0.00 0.00 175.35 174.30 1x4r h LYS 57 N -0.76 0.14 -1.57 1.68 1.63 -1.94 -3.43 116.57 112.32 1x4r h LYS 57 Ca -0.45 -0.25 0.07 0.00 -0.85 0.00 0.00 60.65 59.17 1x4r h LYS 57 Cb 1.23 0.09 -0.25 0.00 -0.60 0.00 0.00 32.23 32.71 1x4r h LYS 57 CO 0.60 0.89 0.50 0.16 -3.45 0.00 0.00 179.45 178.16 1x4r s ASP 58 N -6.64 -0.41 -0.08 4.20 1.47 -1.26 -2.69 116.67 111.27 1x4r s ASP 58 Ca -0.10 0.63 0.04 0.00 1.18 0.00 0.00 52.55 54.29 1x4r s ASP 58 Cb 0.07 0.58 0.00 0.00 -0.34 0.00 0.00 42.92 43.24 1x4r s ASP 58 CO 0.82 -0.25 -0.20 0.28 0.68 0.00 0.00 175.17 176.50 1x4r s THR 59 N -0.44 1.72 0.13 2.11 -1.32 0.60 -4.92 115.64 113.53 1x4r s THR 59 Ca 0.01 -0.83 -0.26 0.00 -1.21 0.00 0.00 61.69 59.40 1x4r s THR 59 Cb -0.03 -1.51 -0.07 0.00 -1.51 0.00 0.00 72.50 69.38 1x4r s THR 59 CO -0.02 0.49 0.79 -0.69 -2.21 0.00 0.00 174.62 172.97 1x4r s VAL 60 N 0.41 4.46 -0.01 5.08 1.01 -1.26 -0.91 120.40 129.18 1x4r s VAL 60 Ca -0.16 1.72 -0.06 0.00 0.00 0.00 0.00 61.98 63.47 1x4r s VAL 60 Cb -0.17 -4.15 0.00 0.00 0.00 0.00 0.00 36.38 32.07 1x4r s VAL 60 CO 0.07 0.47 0.12 0.68 0.00 0.00 0.00 175.10 176.44 1x4r s VAL 61 N -0.82 0.07 -0.56 2.92 -7.23 -0.14 -4.94 120.40 109.70 1x4r s VAL 61 Ca 0.37 -0.59 -0.28 0.00 -1.81 0.00 0.00 61.98 59.67 1x4r s VAL 61 Cb -0.23 -0.38 0.03 0.00 0.56 0.00 0.00 36.38 36.36 1x4r s VAL 61 CO 0.26 -0.32 1.22 -1.10 -0.31 0.00 0.00 175.10 174.85 1x4r s GLN 62 N -1.13 3.52 -0.09 4.82 1.11 -1.26 -0.45 119.66 126.17 1x4r s GLN 62 Ca -0.12 0.35 0.04 0.00 0.01 0.00 0.00 55.36 55.63 1x4r s GLN 62 Cb -0.07 -4.01 -0.01 0.00 -1.01 0.00 0.00 33.01 27.91 1x4r s GLN 62 CO 0.01 -1.67 -0.22 0.42 0.01 0.00 0.00 175.29 173.84 1x4r s ILE 63 N 5.05 2.25 -1.46 1.08 1.01 0.56 -4.64 121.20 125.05 1x4r s ILE 63 Ca 0.46 -0.96 0.00 0.00 0.00 0.00 0.00 60.65 60.14 1x4r s ILE 63 Cb -0.08 -1.86 0.00 0.00 0.01 0.00 0.00 42.46 40.53 1x4r s ILE 63 CO 0.27 0.56 0.00 1.41 0.00 0.00 0.00 174.94 177.17 1x4r n HIS 64 N 3.35 -1.17 -1.68 3.97 8.25 -1.26 -0.21 115.22 126.48 1x4r n HIS 64 Ca -0.18 0.00 -0.07 0.00 -0.26 0.00 0.00 57.72 57.21 1x4r n HIS 64 Cb 0.53 -3.41 -0.02 0.00 1.12 0.00 0.00 29.99 28.21 1x4r n HIS 64 CO 0.00 0.00 0.00 -1.71 0.64 0.00 0.00 176.34 175.27 1x4r n ASN 65 N -1.90 -3.19 -3.76 0.41 2.85 -1.26 -5.02 115.26 103.39 1x4r n ASN 65 Ca -0.20 0.08 -0.13 0.00 -0.11 0.00 0.00 54.58 54.22 1x4r n ASN 65 Cb 0.65 -1.93 -0.13 0.00 1.24 0.00 0.00 39.78 39.61 1x4r n ASN 65 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1x4r s GLN 66 N -3.49 0.18 0.20 1.20 -2.07 0.71 -5.13 119.66 111.27 1x4r s GLN 66 Ca 0.00 0.41 -0.32 0.00 -1.82 0.00 0.00 55.36 53.63 1x4r s GLN 66 Cb 0.00 -0.07 -0.11 0.00 -1.09 0.00 0.00 33.01 31.74 1x4r s GLN 66 CO 0.00 -0.12 1.64 -0.51 -1.32 0.00 0.00 175.29 174.98 1x4r s ASP 67 N 0.90 6.47 0.09 12.60 1.11 -1.26 -0.32 116.67 136.25 1x4r s ASP 67 Ca -0.07 2.77 0.06 0.00 0.18 0.00 0.00 52.55 55.50 1x4r s ASP 67 Cb -0.08 -2.60 -0.03 0.00 1.07 0.00 0.00 42.92 41.27 1x4r s ASP 67 CO -0.05 -0.90 -0.16 -0.36 1.18 0.00 0.00 175.17 174.88 1x4r s PHE 68 N 0.99 1.40 -0.44 4.23 0.40 0.40 -4.75 117.98 120.21 1x4r s PHE 68 Ca 0.71 -0.47 -0.15 0.00 -0.60 0.00 0.00 56.93 56.42 1x4r s PHE 68 Cb -0.47 -0.77 0.05 0.00 0.51 0.00 0.00 43.02 42.35 1x4r s PHE 68 CO 0.34 0.11 0.34 0.99 0.70 0.00 0.00 175.22 177.70 1x4r s THR 69 N -1.45 5.12 -0.51 0.64 2.01 0.68 -0.97 115.64 121.16 1x4r s THR 69 Ca 0.03 -0.94 -0.21 0.00 0.31 0.00 0.00 61.69 60.88 1x4r s THR 69 Cb -0.09 -3.98 0.05 0.00 0.01 0.00 0.00 72.50 68.49 1x4r s THR 69 CO 0.03 -0.46 0.71 -0.69 -0.69 0.00 0.00 174.62 173.52 1x4r s VAL 70 N 1.63 4.74 -0.33 3.82 1.01 -0.09 -1.47 120.40 129.71 1x4r s VAL 70 Ca 0.04 -0.20 -0.26 0.00 0.00 0.00 0.00 61.98 61.57 1x4r s VAL 70 Cb -0.22 -4.35 0.01 0.00 0.00 0.00 0.00 36.38 31.82 1x4r s VAL 70 CO 0.07 -0.85 0.92 -0.62 0.00 0.00 0.00 175.10 174.62 1x4r s ASP 71 N 2.62 6.75 0.06 3.32 2.15 -0.38 -0.29 116.67 130.91 1x4r s ASP 71 Ca 0.20 0.75 -0.16 0.00 0.43 0.00 0.00 52.55 53.77 1x4r s ASP 71 Cb -0.17 -2.47 -0.17 0.00 -0.30 0.00 0.00 42.92 39.82 1x4r s ASP 71 CO 0.15 -0.78 1.26 -0.07 -0.17 0.00 0.00 175.17 175.57 1x4r h LEU 72 N 9.85 0.73 -0.81 -1.34 3.38 -1.80 1.95 115.31 127.27 1x4r h LEU 72 Ca -0.23 -0.63 0.19 0.00 0.09 0.00 0.00 57.88 57.31 1x4r h LEU 72 Cb 1.08 -0.21 -0.14 0.00 0.09 0.00 0.00 40.66 41.48 1x4r h LEU 72 CO 0.96 1.23 0.06 0.28 0.09 0.00 0.00 178.44 181.07 1x4r h SER 73 N 0.27 -0.27 0.00 -0.43 0.02 -1.83 -2.09 113.55 109.22 1x4r h SER 73 Ca -0.03 0.20 0.00 0.00 -0.84 0.00 0.00 61.79 61.12 1x4r h SER 73 Cb 1.20 0.34 0.00 0.00 0.14 0.00 0.00 62.40 64.08 1x4r h SER 73 CO 0.12 -0.18 -1.52 1.07 -1.14 0.00 0.00 176.83 175.17 1x4r n THR 74 N -5.33 0.00 -2.75 -2.27 5.66 -1.23 -5.03 114.28 103.33 1x4r n THR 74 Ca 0.16 -0.32 -0.10 0.00 -3.05 0.00 0.00 64.05 60.75 1x4r n THR 74 Cb 0.54 0.31 0.05 0.00 -1.55 0.00 0.00 70.33 69.68 1x4r n THR 74 CO 0.00 0.00 0.00 0.59 -3.05 0.00 0.00 175.07 172.61 1x4r n ASN 75 N -1.91 -2.83 -3.78 1.09 4.13 0.65 -4.92 115.26 107.69 1x4r n ASN 75 Ca -0.02 -0.38 -0.13 0.00 1.68 0.00 0.00 54.58 55.73 1x4r n ASN 75 Cb 0.38 -3.25 -0.14 0.00 -1.54 0.00 0.00 39.78 35.22 1x4r n ASN 75 CO 0.00 0.00 0.00 -0.89 0.28 0.00 0.00 177.26 176.65 1x4r s THR 76 N -3.22 -0.04 0.15 3.41 2.01 -0.38 -0.75 115.64 116.82 1x4r s THR 76 Ca 0.08 0.13 -0.09 0.00 0.31 0.00 0.00 61.69 62.12 1x4r s THR 76 Cb -0.01 -0.18 -0.06 0.00 0.01 0.00 0.00 72.50 72.26 1x4r s THR 76 CO 0.43 0.05 0.46 0.00 -0.69 0.00 0.00 174.62 174.88 1x4r s ALA 77 N 0.79 3.67 -0.04 7.40 0.00 0.18 -1.24 121.76 132.53 1x4r s ALA 77 Ca -0.06 -0.36 -0.16 0.00 0.00 0.00 0.00 51.96 51.37 1x4r s ALA 77 Cb -0.08 -2.32 0.03 0.00 0.00 0.00 0.00 23.12 20.75 1x4r s ALA 77 CO -0.03 0.56 0.36 0.99 0.00 0.00 0.00 175.76 177.64 1x4r s THR 78 N -1.61 0.04 0.04 0.00 2.01 -0.54 -1.04 115.64 114.54 1x4r s THR 78 Ca 0.40 -0.35 0.00 0.00 0.31 0.00 0.00 61.69 62.05 1x4r s THR 78 Cb -0.13 -0.65 -0.03 0.00 0.01 0.00 0.00 72.50 71.71 1x4r s THR 78 CO 0.21 -0.19 -0.04 0.00 -0.69 0.00 0.00 174.62 173.90 1x4r s ALA 79 N -1.09 0.35 -2.00 7.40 0.00 -0.87 -0.23 121.76 125.32 1x4r s ALA 79 Ca -0.11 -0.83 0.12 0.00 0.00 0.00 0.00 51.96 51.14 1x4r s ALA 79 Cb -0.04 0.17 0.70 0.00 0.00 0.00 0.00 23.12 23.95 1x4r s ALA 79 CO 0.04 -0.20 1.13 -0.35 0.00 0.00 0.00 175.76 176.39 1x4r n PRO 80 N 1.08 0.49 0.04 0.00 -0.04 -1.26 -2.59 135.00 132.72 1x4r n PRO 80 Ca -0.20 0.00 -0.17 0.00 -0.04 0.00 0.00 63.50 63.08 1x4r n PRO 80 Cb 0.57 -1.38 -0.14 0.00 -0.04 0.00 0.00 33.50 32.51 1x4r n PRO 80 CO 0.00 0.00 0.00 1.96 -0.04 0.00 0.00 175.50 177.42 1x4r h GLN 81 N 0.00 0.23 0.00 0.54 1.08 -1.95 -3.48 115.11 111.53 1x4r h GLN 81 Ca 0.00 -0.40 0.00 0.00 -1.45 0.00 0.00 58.65 56.80 1x4r h GLN 81 Cb 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 27.48 27.58 1x4r h GLN 81 CO 0.00 1.07 0.00 0.41 -0.95 0.00 0.00 178.83 179.36 1x4r n GLY 82 N 1.75 1.01 2.91 3.46 0.00 -1.07 -5.15 105.19 108.10 1x4r n GLY 82 Ca -0.21 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.68 1x4r n GLY 82 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1x4r s GLN 83 N 0.00 0.15 -0.00 1.61 1.11 -1.26 -5.04 119.66 116.23 1x4r s GLN 83 Ca 0.00 -0.12 -0.02 0.00 0.01 0.00 0.00 55.36 55.24 1x4r s GLN 83 Cb 0.00 -0.11 -0.00 0.00 -1.01 0.00 0.00 33.01 31.89 1x4r s GLN 83 CO 0.00 0.03 0.03 0.95 0.01 0.00 0.00 175.29 176.31 1x4r s THR 84 N -0.18 0.04 0.31 -0.19 -4.23 -1.26 -2.05 115.64 108.08 1x4r s THR 84 Ca -0.01 -0.37 0.04 0.00 -1.18 0.00 0.00 61.69 60.17 1x4r s THR 84 Cb -0.02 -0.17 -0.04 0.00 1.34 0.00 0.00 72.50 73.62 1x4r s THR 84 CO -0.00 -0.20 0.17 -0.36 -0.54 0.00 0.00 174.62 173.69 1x4r s PHE 85 N -0.60 1.62 -0.15 3.99 0.08 -0.20 -4.68 117.98 118.02 1x4r s PHE 85 Ca -0.07 -1.40 0.02 0.00 0.12 0.00 0.00 56.93 55.61 1x4r s PHE 85 Cb -0.04 -0.85 0.01 0.00 -0.57 0.00 0.00 43.02 41.57 1x4r s PHE 85 CO -0.00 -0.55 -0.21 0.99 -0.10 0.00 0.00 175.22 175.36 1x4r s THR 86 N -3.58 2.14 -0.08 0.64 2.01 -1.19 0.51 115.64 116.09 1x4r s THR 86 Ca 0.35 -0.94 -0.10 0.00 0.31 0.00 0.00 61.69 61.31 1x4r s THR 86 Cb 0.05 -1.87 -0.05 0.00 0.01 0.00 0.00 72.50 70.64 1x4r s THR 86 CO 0.18 0.54 0.25 0.68 -0.69 0.00 0.00 174.62 175.58 1x4r s VAL 87 N 0.92 5.32 0.02 3.82 -7.23 0.07 -0.20 120.40 123.11 1x4r s VAL 87 Ca -0.04 0.46 0.06 0.00 -1.81 0.00 0.00 61.98 60.65 1x4r s VAL 87 Cb -0.15 -3.53 -0.02 0.00 0.56 0.00 0.00 36.38 33.24 1x4r s VAL 87 CO -0.04 0.59 -0.18 0.00 -0.31 0.00 0.00 175.10 175.16 1x4r s GLN 88 N -0.92 1.33 -0.21 4.82 -2.07 -0.42 -4.68 119.66 117.52 1x4r s GLN 88 Ca 0.18 -0.76 -0.04 0.00 -1.82 0.00 0.00 55.36 52.92 1x4r s GLN 88 Cb -0.14 -1.35 -0.02 0.00 -1.09 0.00 0.00 33.01 30.41 1x4r s GLN 88 CO 0.07 0.36 -0.02 0.50 -1.32 0.00 0.00 175.29 174.88 1x4r s ARG 89 N -0.80 3.49 -0.06 9.60 3.52 -1.26 -2.89 118.95 130.55 1x4r s ARG 89 Ca 0.06 -0.58 0.05 0.00 -0.13 0.00 0.00 55.73 55.14 1x4r s ARG 89 Cb -0.08 -3.04 -0.01 0.00 -1.56 0.00 0.00 34.95 30.26 1x4r s ARG 89 CO 0.00 -0.09 -0.23 -0.51 -0.81 0.00 0.00 175.30 173.66 1x4r s LEU 90 N 1.25 2.03 -0.43 -0.88 1.02 -0.91 -5.03 118.68 115.74 1x4r s LEU 90 Ca 0.03 -0.48 -0.25 0.00 0.02 0.00 0.00 54.13 53.44 1x4r s LEU 90 Cb -0.14 -1.29 0.02 0.00 0.02 0.00 0.00 46.19 44.80 1x4r s LEU 90 CO -0.00 0.21 0.92 -0.69 0.02 0.00 0.00 176.35 176.80 1x4r s VAL 91 N -0.02 4.52 0.34 -1.59 1.01 -1.26 -2.15 120.40 121.26 1x4r s VAL 91 Ca -0.07 0.90 0.07 0.00 0.00 0.00 0.00 61.98 62.88 1x4r s VAL 91 Cb -0.14 -4.39 -0.01 0.00 0.00 0.00 0.00 36.38 31.84 1x4r s VAL 91 CO 0.04 -0.72 0.45 -0.54 0.00 0.00 0.00 175.10 174.34 1x4r s LYS 92 N 3.63 3.02 -0.30 2.72 -0.14 -1.25 -5.01 119.74 122.41 1x4r s LYS 92 Ca 0.37 -1.09 -0.17 0.00 -1.36 0.00 0.00 55.97 53.72 1x4r s LYS 92 Cb -0.11 -2.75 0.18 0.00 -1.68 0.00 0.00 37.83 33.47 1x4r s LYS 92 CO 0.23 0.03 1.15 0.00 -0.76 0.00 0.00 175.35 176.01 1x4r s ALA 93 N -2.22 -2.88 0.12 5.17 0.00 -1.26 -4.66 121.76 116.03 1x4r s ALA 93 Ca 0.45 1.95 -0.20 0.00 0.00 0.00 0.00 51.96 54.16 1x4r s ALA 93 Cb -0.09 -2.10 -0.05 0.00 0.00 0.00 0.00 23.12 20.88 1x4r s ALA 93 CO 0.30 -0.78 1.72 1.03 0.00 0.00 0.00 175.76 178.04 1x4r h SER 94 N 6.74 -0.07 -4.13 0.00 0.87 -2.00 -3.43 113.55 111.53 1x4r h SER 94 Ca -0.18 0.04 -0.46 0.00 -1.23 0.00 0.00 61.79 59.95 1x4r h SER 94 Cb 1.14 0.06 0.01 0.00 -0.44 0.00 0.00 62.40 63.17 1x4r h SER 94 CO 0.11 -0.01 0.37 -0.83 -0.53 0.00 0.00 176.83 175.94 1x4r s GLY 95 N -2.48 2.25 -0.51 5.77 0.00 -1.26 -4.97 107.32 106.12 1x4r s GLY 95 Ca -0.13 0.35 -0.27 0.00 0.00 0.00 0.00 44.72 44.66 1x4r s GLY 95 CO 0.68 0.64 1.80 2.56 0.00 0.00 0.00 173.10 178.78 1x4r s PRO 96 N -3.65 2.92 0.78 2.90 0.04 -1.26 -4.99 135.00 131.74 1x4r s PRO 96 Ca 0.62 0.88 -0.11 0.00 0.04 0.00 0.00 61.00 62.42 1x4r s PRO 96 Cb -0.11 -4.30 0.06 0.00 0.04 0.00 0.00 34.50 30.18 1x4r s PRO 96 CO 0.24 -2.38 1.10 -1.12 0.04 0.00 0.00 177.00 174.89 1x4r s SER 97 N 7.15 4.69 -0.21 6.66 0.01 -1.26 -5.02 113.70 125.72 1x4r s SER 97 Ca 0.70 1.25 -0.09 0.00 1.31 0.00 0.00 55.95 59.12 1x4r s SER 97 Cb -0.16 -1.99 -0.20 0.00 0.21 0.00 0.00 66.02 63.89 1x4r s SER 97 CO 0.25 -1.84 0.04 -1.20 0.41 0.00 0.00 173.24 170.90 1x4r n SER 98 N -3.34 2.00 0.00 2.44 7.64 -1.26 -5.24 113.62 115.86 1x4r n SER 98 Ca 0.07 0.19 0.00 0.00 1.01 0.00 0.00 58.87 60.14 1x4r n SER 98 Cb 0.57 -0.76 0.00 0.00 -1.01 0.00 0.00 64.21 63.01 1x4r n SER 98 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64