#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 -0.65 -0.25 1.61 1.04 -1.26 -5.17 113.70 109.02 1x4r s SER 2 Ca 0.00 1.04 -0.26 0.00 0.48 0.00 0.00 55.95 57.21 1x4r s SER 2 Cb 0.00 1.27 0.07 0.00 0.10 0.00 0.00 66.02 67.46 1x4r s SER 2 CO 0.00 -0.16 0.72 -0.55 0.98 0.00 0.00 173.24 174.23 1x4r s SER 3 N 1.45 -0.74 0.00 7.02 0.15 -1.26 -5.18 113.70 115.15 1x4r s SER 3 Ca -0.09 1.38 0.00 0.00 0.70 0.00 0.00 55.95 57.94 1x4r s SER 3 Cb -0.04 1.38 0.00 0.00 -1.71 0.00 0.00 66.02 65.65 1x4r s SER 3 CO -0.17 -0.28 0.00 0.61 1.20 0.00 0.00 173.24 174.60 1x4r n GLY 4 N 2.53 1.71 3.15 9.45 0.00 -1.26 -5.14 105.19 115.63 1x4r n GLY 4 Ca -0.14 -1.81 -0.12 0.00 0.00 0.00 0.00 46.02 43.95 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 -1.00 -0.37 0.17 1.61 1.04 -1.26 -5.16 113.70 108.72 1x4r s SER 5 Ca 0.00 0.68 -0.23 0.00 0.48 0.00 0.00 55.95 56.88 1x4r s SER 5 Cb 0.00 0.57 0.06 0.00 0.10 0.00 0.00 66.02 66.75 1x4r s SER 5 CO 0.00 -0.17 0.69 -0.94 0.98 0.00 0.00 173.24 173.79 1x4r s SER 6 N 1.24 -0.45 0.39 7.02 1.04 -1.26 -5.18 113.70 116.50 1x4r s SER 6 Ca -0.09 -0.17 0.00 0.00 0.48 0.00 0.00 55.95 56.18 1x4r s SER 6 Cb -0.09 0.60 0.00 0.00 0.10 0.00 0.00 66.02 66.63 1x4r s SER 6 CO -0.10 -1.01 0.00 0.61 0.98 0.00 0.00 173.24 173.72 1x4r n GLY 7 N -0.39 0.41 3.59 7.32 0.00 -1.26 -5.14 105.19 109.73 1x4r n GLY 7 Ca -0.12 -1.88 -0.05 0.00 0.00 0.00 0.00 46.02 43.97 1x4r n GLY 7 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1x4r s LYS 8 N -1.56 0.33 0.41 1.61 0.00 -1.26 -5.15 119.74 114.12 1x4r s LYS 8 Ca 0.00 -0.10 -0.26 0.00 0.00 0.00 0.00 55.97 55.61 1x4r s LYS 8 Cb 0.00 0.15 -0.09 0.00 0.00 0.00 0.00 37.83 37.90 1x4r s LYS 8 CO 0.00 -0.14 1.33 0.45 0.00 0.00 0.00 175.35 176.99 1x4r s SER 9 N -2.09 6.24 -0.00 0.03 0.15 -1.26 -4.95 113.70 111.82 1x4r s SER 9 Ca 0.09 2.71 -0.25 0.00 0.70 0.00 0.00 55.95 59.20 1x4r s SER 9 Cb -0.01 -2.64 -0.19 0.00 -1.71 0.00 0.00 66.02 61.46 1x4r s SER 9 CO -0.05 -0.91 1.35 0.40 1.20 0.00 0.00 173.24 175.23 1x4r h ILE 10 N 2.46 1.31 -3.25 6.45 1.08 -2.08 -3.46 117.51 120.02 1x4r h ILE 10 Ca -0.50 -0.94 -0.14 0.00 -0.39 0.00 0.00 64.86 62.90 1x4r h ILE 10 Cb 1.25 1.94 -0.22 0.00 -3.07 0.00 0.00 36.82 36.72 1x4r h ILE 10 CO 0.62 0.24 -0.40 -0.60 -0.69 0.00 0.00 178.15 177.33 1x4r s ARG 11 N -4.60 0.50 0.29 2.37 6.06 -1.26 -5.17 118.95 117.13 1x4r s ARG 11 Ca -0.15 -0.14 0.09 0.00 -2.50 0.00 0.00 55.73 53.03 1x4r s ARG 11 Cb 0.02 0.22 -0.04 0.00 0.06 0.00 0.00 34.95 35.21 1x4r s ARG 11 CO 0.67 -0.12 0.05 -0.48 -2.50 0.00 0.00 175.30 172.92 1x4r s LEU 12 N -0.98 3.26 -0.90 -0.88 0.05 -1.26 -5.08 118.68 112.89 1x4r s LEU 12 Ca -0.11 -0.66 -0.04 0.00 0.05 0.00 0.00 54.13 53.38 1x4r s LEU 12 Cb -0.05 -1.76 0.22 0.00 -2.05 0.00 0.00 46.19 42.55 1x4r s LEU 12 CO 0.02 -0.09 0.80 0.00 -0.55 0.00 0.00 176.35 176.53 1x4r s ALA 13 N -2.34 4.25 -1.59 1.48 0.00 -1.26 -4.78 121.76 117.52 1x4r s ALA 13 Ca 0.33 -3.74 -0.05 0.00 0.00 0.00 0.00 51.96 48.51 1x4r s ALA 13 Cb -0.05 -2.99 0.04 0.00 0.00 0.00 0.00 23.12 20.12 1x4r s ALA 13 CO 0.21 -2.16 0.19 1.17 0.00 0.00 0.00 175.76 175.17 1x4r n LYS 14 N 2.64 -1.34 -0.39 0.00 4.81 -1.26 -4.71 118.16 117.92 1x4r n LYS 14 Ca 0.20 0.16 0.38 0.00 -0.87 0.00 0.00 58.31 58.17 1x4r n LYS 14 Cb 0.38 -3.96 0.68 0.00 0.02 0.00 0.00 35.03 32.15 1x4r n LYS 14 CO 0.00 0.00 0.00 1.49 1.17 0.00 0.00 177.40 180.06 1x4r h GLU 15 N -1.64 0.00 -1.60 1.64 4.81 -2.02 0.17 114.58 115.94 1x4r h GLU 15 Ca -0.64 0.00 0.46 0.00 -0.13 0.00 0.00 59.36 59.05 1x4r h GLU 15 Cb 1.39 0.00 -0.06 0.00 0.63 0.00 0.00 28.75 30.71 1x4r h GLU 15 CO 0.73 0.00 1.19 0.87 -0.73 0.00 0.00 179.01 181.07 1x4r h LYS 16 N 0.00 0.00 -1.82 1.92 1.57 -2.01 0.10 116.57 116.34 1x4r h LYS 16 Ca 0.64 0.00 0.54 0.00 -1.87 0.00 0.00 60.65 59.96 1x4r h LYS 16 Cb 2.91 0.00 -0.09 0.00 0.08 0.00 0.00 32.23 35.13 1x4r h LYS 16 CO -0.01 0.00 1.29 1.05 -0.57 0.00 0.00 179.45 181.21 1x4r h GLU 17 N 0.00 0.01 -0.78 3.15 9.09 -0.98 0.51 114.58 125.58 1x4r h GLU 17 Ca 0.76 -0.00 0.17 0.00 0.05 0.00 0.00 59.36 60.34 1x4r h GLU 17 Cb 3.14 -0.00 -0.11 0.00 -1.65 0.00 0.00 28.75 30.13 1x4r h GLU 17 CO -0.01 0.00 0.26 1.03 0.05 0.00 0.00 179.01 180.35 1x4r h SER 18 N 0.01 0.16 0.02 3.06 0.87 -1.05 -2.13 113.55 114.48 1x4r h SER 18 Ca 0.91 0.14 0.02 0.00 -1.23 0.00 0.00 61.79 61.63 1x4r h SER 18 Cb 3.51 0.16 -0.05 0.00 -0.44 0.00 0.00 62.40 65.57 1x4r h SER 18 CO -0.10 0.01 -0.48 -0.61 -0.53 0.00 0.00 176.83 175.11 1x4r h GLN 19 N 0.35 -0.59 -0.71 2.24 4.15 -0.21 -1.19 115.11 119.14 1x4r h GLN 19 Ca 0.45 0.04 0.12 0.00 0.77 0.00 0.00 58.65 60.04 1x4r h GLN 19 Cb 0.78 0.13 -0.12 0.00 0.21 0.00 0.00 27.48 28.48 1x4r h GLN 19 CO -0.49 -0.40 -0.24 0.00 -1.93 0.00 0.00 178.83 175.78 1x4r n ALA 20 N -2.91 0.02 0.35 3.38 0.00 -0.81 -0.18 120.51 120.37 1x4r n ALA 20 Ca -0.07 0.74 -0.16 0.00 0.00 0.00 0.00 53.44 53.95 1x4r n ALA 20 Cb 0.36 -0.38 -0.08 0.00 0.00 0.00 0.00 19.45 19.34 1x4r n ALA 20 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1x4r h ASP 21 N 0.00 -0.76 -0.76 0.00 3.32 -1.39 -0.47 116.42 116.36 1x4r h ASP 21 Ca 0.29 -0.01 0.32 0.00 0.02 0.00 0.00 57.03 57.65 1x4r h ASP 21 Cb 0.47 0.20 -0.14 0.00 0.22 0.00 0.00 39.33 40.07 1x4r h ASP 21 CO -0.72 -0.43 0.41 0.00 -1.72 0.00 0.00 179.24 176.79 1x4r n TYR 22 N -5.41 0.89 -0.07 4.55 9.36 0.74 0.08 117.16 127.30 1x4r n TYR 22 Ca -0.13 0.90 -0.11 0.00 3.32 0.00 0.00 57.90 61.88 1x4r n TYR 22 Cb 0.37 -1.32 -0.09 0.00 -0.63 0.00 0.00 39.34 37.67 1x4r n TYR 22 CO 0.00 0.00 0.00 0.82 0.22 0.00 0.00 176.86 177.90 1x4r h ILE 23 N 0.00 1.07 -0.94 2.97 2.04 -1.20 -3.35 117.51 118.09 1x4r h ILE 23 Ca 0.65 -1.89 0.27 0.00 1.00 0.00 0.00 64.86 64.89 1x4r h ILE 23 Cb 1.71 2.10 -0.14 0.00 -0.74 0.00 0.00 36.82 39.75 1x4r h ILE 23 CO -0.59 0.36 0.41 0.28 0.00 0.00 0.00 178.15 178.62 1x4r h SER 24 N -1.00 0.29 -0.95 1.72 0.02 0.14 0.12 113.55 113.89 1x4r h SER 24 Ca -0.06 0.19 0.39 0.00 -0.84 0.00 0.00 61.79 61.47 1x4r h SER 24 Cb 0.77 0.18 -0.17 0.00 0.14 0.00 0.00 62.40 63.33 1x4r h SER 24 CO -0.04 -0.11 0.49 0.35 -1.14 0.00 0.00 176.83 176.38 1x4r n THR 25 N -5.11 -0.40 -3.82 -2.27 -2.24 0.54 -3.41 114.28 97.57 1x4r n THR 25 Ca 0.26 1.93 -0.30 0.00 -2.27 0.00 0.00 64.05 63.68 1x4r n THR 25 Cb 0.81 -3.13 -0.15 0.00 -2.10 0.00 0.00 70.33 65.76 1x4r n THR 25 CO 0.00 0.00 0.00 -0.72 -0.57 0.00 0.00 175.07 173.78 1x4r s TYR 26 N -5.47 2.10 0.04 4.78 1.13 0.42 -5.11 117.35 115.24 1x4r s TYR 26 Ca -0.09 -1.84 -0.19 0.00 -1.41 0.00 0.00 57.07 53.54 1x4r s TYR 26 Cb 0.32 -1.80 0.04 0.00 -1.10 0.00 0.00 41.96 39.42 1x4r s TYR 26 CO 0.74 -0.84 0.44 0.54 -2.51 0.00 0.00 175.55 173.92 1x4r s VAL 27 N 1.49 0.05 0.04 -3.49 0.11 -1.22 -4.26 120.40 113.12 1x4r s VAL 27 Ca 0.06 -0.40 0.03 0.00 -2.93 0.00 0.00 61.98 58.74 1x4r s VAL 27 Cb -0.18 -0.94 -0.02 0.00 -1.53 0.00 0.00 36.38 33.71 1x4r s VAL 27 CO -0.17 -0.22 -0.10 -0.70 -3.33 0.00 0.00 175.10 170.59 1x4r s GLU 28 N -2.39 0.63 -0.08 1.54 2.56 -1.16 -4.92 118.70 114.89 1x4r s GLU 28 Ca -0.06 -0.73 -0.01 0.00 0.00 0.00 0.00 54.97 54.18 1x4r s GLU 28 Cb -0.01 -0.51 0.03 0.00 2.00 0.00 0.00 34.13 35.64 1x4r s GLU 28 CO -0.02 0.11 -0.03 -1.58 -0.56 0.00 0.00 175.26 173.18 1x4r s TRP 29 N -1.13 0.98 0.15 5.30 0.52 -1.26 -2.01 118.94 121.49 1x4r s TRP 29 Ca -0.05 -0.38 0.09 0.00 0.02 0.00 0.00 56.10 55.78 1x4r s TRP 29 Cb -0.09 -0.94 -0.04 0.00 -1.15 0.00 0.00 33.47 31.25 1x4r s TRP 29 CO 0.01 -0.38 -0.19 -0.65 0.02 0.00 0.00 176.95 175.76 1x4r s GLN 30 N 1.73 1.26 0.08 4.98 -0.21 -1.10 -1.99 119.66 124.42 1x4r s GLN 30 Ca 0.03 -1.37 0.09 0.00 0.02 0.00 0.00 55.36 54.13 1x4r s GLN 30 Cb -0.13 -1.39 -0.03 0.00 1.00 0.00 0.00 33.01 32.46 1x4r s GLN 30 CO -0.05 0.29 -0.23 1.52 -2.12 0.00 0.00 175.29 174.69 1x4r s TYR 31 N -1.82 2.03 -0.43 0.91 1.13 -0.48 -1.27 117.35 117.42 1x4r s TYR 31 Ca 0.14 -0.39 -0.15 0.00 -1.41 0.00 0.00 57.07 55.26 1x4r s TYR 31 Cb -0.07 -1.16 0.04 0.00 -1.10 0.00 0.00 41.96 39.67 1x4r s TYR 31 CO 0.06 0.18 0.33 0.42 -2.51 0.00 0.00 175.55 174.03 1x4r s ILE 32 N -0.94 5.24 0.88 -3.49 1.09 0.11 -2.10 121.20 121.99 1x4r s ILE 32 Ca 0.10 -0.80 -0.12 0.00 -1.10 0.00 0.00 60.65 58.73 1x4r s ILE 32 Cb -0.10 -3.99 0.12 0.00 -1.06 0.00 0.00 42.46 37.44 1x4r s ILE 32 CO 0.03 -0.40 1.11 -0.62 -0.10 0.00 0.00 174.94 174.97 1x4r s ASP 33 N 1.98 3.72 0.00 3.58 -1.08 0.72 -2.82 116.67 122.76 1x4r s ASP 33 Ca 0.05 1.15 0.00 0.00 -0.52 0.00 0.00 52.55 53.22 1x4r s ASP 33 Cb -0.21 -1.80 0.00 0.00 -1.46 0.00 0.00 42.92 39.46 1x4r s ASP 33 CO 0.09 -2.44 0.43 0.29 0.52 0.00 0.00 175.17 174.06 1x4r n LYS 34 N -3.72 0.00 -0.13 4.34 5.02 -1.26 -2.44 118.16 119.97 1x4r n LYS 34 Ca 0.07 0.43 0.07 0.00 -2.02 0.00 0.00 58.31 56.86 1x4r n LYS 34 Cb 0.58 -0.66 0.10 0.00 -0.02 0.00 0.00 35.03 35.02 1x4r n LYS 34 CO 0.00 0.00 0.00 -1.71 -0.52 0.00 0.00 177.40 175.17 1x4r n ASN 35 N -2.30 1.85 -4.18 4.39 2.85 -1.26 -5.04 115.26 111.57 1x4r n ASN 35 Ca 0.00 -2.74 -0.15 0.00 -0.11 0.00 0.00 54.58 51.58 1x4r n ASN 35 Cb 0.00 -0.33 -0.11 0.00 1.24 0.00 0.00 39.78 40.57 1x4r n ASN 35 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1x4r s ILE 36 N -2.12 1.00 -0.34 -1.44 1.09 -1.02 -5.13 121.20 113.25 1x4r s ILE 36 Ca 0.22 -1.58 0.03 0.00 -1.10 0.00 0.00 60.65 58.23 1x4r s ILE 36 Cb 0.20 -1.31 0.10 0.00 -1.06 0.00 0.00 42.46 40.39 1x4r s ILE 36 CO 0.02 -0.48 0.06 -0.89 -0.10 0.00 0.00 174.94 173.55 1x4r s THR 37 N -2.18 2.07 0.49 2.92 2.01 -1.26 0.26 115.64 119.94 1x4r s THR 37 Ca 0.04 -2.22 0.05 0.00 0.31 0.00 0.00 61.69 59.87 1x4r s THR 37 Cb -0.05 -2.53 0.00 0.00 0.01 0.00 0.00 72.50 69.94 1x4r s THR 37 CO 0.01 -0.62 0.28 -1.10 -0.69 0.00 0.00 174.62 172.50 1x4r s GLN 38 N 0.98 2.26 0.29 4.92 -0.21 -0.89 -4.96 119.66 122.04 1x4r s GLN 38 Ca 0.11 -2.00 0.09 0.00 0.02 0.00 0.00 55.36 53.58 1x4r s GLN 38 Cb -0.19 -2.00 -0.06 0.00 1.00 0.00 0.00 33.01 31.77 1x4r s GLN 38 CO -0.10 -0.41 -0.13 0.00 -2.12 0.00 0.00 175.29 172.53 1x4r s PHE 40 N -2.73 3.46 1.08 0.00 0.08 -0.84 -4.85 117.98 114.17 1x4r s PHE 40 Ca 0.29 0.83 -0.16 0.00 0.12 0.00 0.00 56.93 58.01 1x4r s PHE 40 Cb -0.00 -2.54 0.23 0.00 -0.57 0.00 0.00 43.02 40.14 1x4r s PHE 40 CO 0.13 -0.56 1.13 0.34 -0.10 0.00 0.00 175.22 176.17 1x4r s ASP 41 N -4.19 2.01 0.43 1.36 2.15 -1.26 -4.66 116.67 112.51 1x4r s ASP 41 Ca 0.51 0.81 0.23 0.00 0.43 0.00 0.00 52.55 54.52 1x4r s ASP 41 Cb -0.10 -1.21 0.91 0.00 -0.30 0.00 0.00 42.92 42.22 1x4r s ASP 41 CO 0.46 -3.47 1.83 0.07 -0.17 0.00 0.00 175.17 173.90 1x4r h LYS 42 N -2.13 0.00 0.00 4.34 2.10 -1.99 0.24 116.57 119.13 1x4r h LYS 42 Ca -0.49 0.00 -0.21 0.00 -2.00 0.00 0.00 60.65 57.96 1x4r h LYS 42 Cb 1.31 0.00 -0.03 0.00 -0.90 0.00 0.00 32.23 32.61 1x4r h LYS 42 CO 0.46 0.26 -1.09 0.52 -2.00 0.00 0.00 179.45 177.60 1x4r h MET 43 N 0.00 0.00 0.08 0.07 2.86 -2.02 -3.37 114.93 112.55 1x4r h MET 43 Ca -0.00 0.00 -0.29 0.00 -2.06 0.00 0.00 59.70 57.35 1x4r h MET 43 Cb 0.73 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.38 1x4r h MET 43 CO 0.03 0.76 -1.53 1.15 1.06 0.00 0.00 176.91 178.39 1x4r h THR 44 N 0.00 0.88 -0.90 2.22 2.02 -1.86 -3.33 112.91 111.93 1x4r h THR 44 Ca -0.07 -2.31 0.35 0.00 0.77 0.00 0.00 66.41 65.15 1x4r h THR 44 Cb 1.74 2.50 -0.16 0.00 -1.74 0.00 0.00 68.15 70.49 1x4r h THR 44 CO 0.10 0.64 0.39 -0.46 0.37 0.00 0.00 175.52 176.57 1x4r n ASN 45 N -3.96 0.23 0.00 4.18 6.94 0.83 0.23 115.26 123.72 1x4r n ASN 45 Ca -0.29 1.51 -0.14 0.00 -0.02 0.00 0.00 54.58 55.63 1x4r n ASN 45 Cb 0.87 -0.70 -0.03 0.00 -2.36 0.00 0.00 39.78 37.56 1x4r n ASN 45 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1x4r h MET 46 N 0.00 0.65 -0.29 -3.83 -0.00 -1.72 -2.55 114.93 107.18 1x4r h MET 46 Ca 0.72 -0.52 0.09 0.00 -0.00 0.00 0.00 59.70 59.99 1x4r h MET 46 Cb 1.85 0.11 -0.01 0.00 -0.00 0.00 0.00 31.60 33.55 1x4r h MET 46 CO -0.73 1.14 0.27 0.87 -0.00 0.00 0.00 176.91 178.46 1x4r h LYS 47 N 0.44 0.00 0.02 -0.10 1.57 0.28 0.21 116.57 118.99 1x4r h LYS 47 Ca -0.04 0.00 -0.19 0.00 -1.87 0.00 0.00 60.65 58.55 1x4r h LYS 47 Cb 1.36 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.64 1x4r h LYS 47 CO 0.15 0.00 -1.04 -0.07 -0.57 0.00 0.00 179.45 177.91 1x4r h LEU 48 N 0.00 0.05 -0.48 2.94 3.38 -1.29 -3.32 115.31 116.60 1x4r h LEU 48 Ca 0.14 -0.66 0.03 0.00 0.09 0.00 0.00 57.88 57.48 1x4r h LEU 48 Cb 0.67 -0.02 -0.03 0.00 0.09 0.00 0.00 40.66 41.37 1x4r h LEU 48 CO -0.00 1.42 0.28 1.05 0.09 0.00 0.00 178.44 181.27 1x4r h GLU 49 N -0.89 0.53 -0.74 1.13 4.11 -1.01 -1.51 114.58 116.21 1x4r h GLU 49 Ca -0.28 -0.03 0.13 0.00 0.07 0.00 0.00 59.36 59.26 1x4r h GLU 49 Cb 1.31 -0.12 -0.09 0.00 0.50 0.00 0.00 28.75 30.35 1x4r h GLU 49 CO -0.13 0.35 0.30 -0.39 0.07 0.00 0.00 179.01 179.21 1x4r h VAL 50 N 0.55 0.68 -0.17 -1.06 -1.51 -0.77 0.54 116.25 114.51 1x4r h VAL 50 Ca 0.19 -0.15 -0.12 0.00 -1.23 0.00 0.00 66.70 65.39 1x4r h VAL 50 Cb 0.04 0.19 -0.01 0.00 -2.13 0.00 0.00 31.29 29.38 1x4r h VAL 50 CO -0.10 0.08 -0.41 0.00 -1.23 0.00 0.00 177.57 175.91 1x4r h ALA 51 N 1.53 0.97 0.00 5.19 0.00 -1.53 0.13 119.26 125.54 1x4r h ALA 51 Ca 0.40 -0.43 -0.15 0.00 0.00 0.00 0.00 54.91 54.73 1x4r h ALA 51 Cb 0.58 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.25 1x4r h ALA 51 CO -0.38 0.62 -0.71 2.35 0.00 0.00 0.00 179.25 181.13 1x4r h TRP 52 N 0.33 0.00 0.10 0.00 7.01 0.02 0.79 115.95 124.20 1x4r h TRP 52 Ca 0.03 0.00 -0.28 0.00 2.11 0.00 0.00 58.89 60.75 1x4r h TRP 52 Cb 0.87 0.00 -0.01 0.00 -2.10 0.00 0.00 29.16 27.92 1x4r h TRP 52 CO 0.03 0.71 -1.37 0.87 -2.79 0.00 0.00 178.44 175.89 1x4r h LYS 53 N 0.00 0.21 -0.32 2.65 1.79 0.17 -3.24 116.57 117.83 1x4r h LYS 53 Ca -0.01 -0.35 0.00 0.00 -2.18 0.00 0.00 60.65 58.11 1x4r h LYS 53 Cb 1.29 0.13 0.00 0.00 -1.58 0.00 0.00 32.23 32.07 1x4r h LYS 53 CO 0.09 1.10 0.00 0.00 -1.08 0.00 0.00 179.45 179.56 1x4r n ALA 54 N -2.57 2.52 -3.84 3.86 0.00 0.02 -4.85 120.51 115.63 1x4r n ALA 54 Ca -0.11 -0.08 -0.30 0.00 0.00 0.00 0.00 53.44 52.95 1x4r n ALA 54 Cb 1.02 -1.00 0.02 0.00 0.00 0.00 0.00 19.45 19.50 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 -0.26 -5.26 -1.74 0.00 5.02 -1.19 -4.95 118.16 109.77 1x4r n LYS 55 Ca 0.01 0.59 -0.29 0.00 -2.02 0.00 0.00 58.31 56.61 1x4r n LYS 55 Cb 0.11 -5.47 0.11 0.00 -0.02 0.00 0.00 35.03 29.77 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 -6.55 1.53 -0.13 1.97 -0.14 0.26 -5.02 119.74 111.66 1x4r s LYS 56 Ca 0.64 0.16 0.03 0.00 -1.36 0.00 0.00 55.97 55.43 1x4r s LYS 56 Cb -0.32 -1.90 -0.24 0.00 -1.68 0.00 0.00 37.83 33.70 1x4r s LYS 56 CO 0.79 -1.91 0.30 1.17 -0.76 0.00 0.00 175.35 174.94 1x4r n LYS 57 N -3.54 0.70 -3.54 1.68 0.00 -1.26 -4.75 118.16 107.45 1x4r n LYS 57 Ca 0.08 0.22 -0.11 0.00 0.00 0.00 0.00 58.31 58.50 1x4r n LYS 57 Cb 0.60 -1.68 -0.04 0.00 0.00 0.00 0.00 35.03 33.92 1x4r n LYS 57 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 177.40 177.56 1x4r s ASP 58 N -6.52 -0.40 -0.03 3.14 1.47 -1.26 -2.53 116.67 110.53 1x4r s ASP 58 Ca -0.19 0.30 0.03 0.00 1.18 0.00 0.00 52.55 53.87 1x4r s ASP 58 Cb 0.07 0.36 0.00 0.00 -0.34 0.00 0.00 42.92 43.01 1x4r s ASP 58 CO 0.76 -0.47 -0.10 0.28 0.68 0.00 0.00 175.17 176.32 1x4r s THR 59 N -1.81 0.84 -0.02 2.11 -1.32 0.11 -4.95 115.64 110.61 1x4r s THR 59 Ca -0.01 -0.40 -0.19 0.00 -1.21 0.00 0.00 61.69 59.88 1x4r s THR 59 Cb -0.01 -0.74 -0.05 0.00 -1.51 0.00 0.00 72.50 70.19 1x4r s THR 59 CO -0.01 0.26 0.54 -0.69 -2.21 0.00 0.00 174.62 172.51 1x4r s VAL 60 N 0.14 4.97 0.04 5.08 1.01 -1.26 -0.63 120.40 129.74 1x4r s VAL 60 Ca -0.02 1.13 -0.00 0.00 0.00 0.00 0.00 61.98 63.08 1x4r s VAL 60 Cb -0.08 -3.88 -0.03 0.00 0.00 0.00 0.00 36.38 32.39 1x4r s VAL 60 CO 0.01 0.43 -0.03 0.68 0.00 0.00 0.00 175.10 176.18 1x4r s VAL 61 N -0.22 0.18 -0.60 2.92 -7.23 -0.26 -4.93 120.40 110.26 1x4r s VAL 61 Ca 0.29 -1.36 -0.25 0.00 -1.81 0.00 0.00 61.98 58.86 1x4r s VAL 61 Cb -0.17 -0.89 0.04 0.00 0.56 0.00 0.00 36.38 35.92 1x4r s VAL 61 CO 0.15 -0.74 1.03 -1.10 -0.31 0.00 0.00 175.10 174.13 1x4r s GLN 62 N -2.66 3.29 -0.25 4.82 1.11 -1.26 0.11 119.66 124.82 1x4r s GLN 62 Ca -0.05 -0.31 -0.01 0.00 0.01 0.00 0.00 55.36 55.01 1x4r s GLN 62 Cb -0.01 -4.10 0.03 0.00 -1.01 0.00 0.00 33.01 27.92 1x4r s GLN 62 CO -0.05 -1.67 -0.08 0.42 0.01 0.00 0.00 175.29 173.92 1x4r s ILE 63 N 4.35 2.70 -0.79 1.08 1.01 0.17 -4.64 121.20 125.08 1x4r s ILE 63 Ca 0.31 -1.13 -0.05 0.00 0.00 0.00 0.00 60.65 59.79 1x4r s ILE 63 Cb -0.12 -2.39 0.01 0.00 0.01 0.00 0.00 42.46 39.96 1x4r s ILE 63 CO 0.18 0.18 0.69 1.41 0.00 0.00 0.00 174.94 177.39 1x4r n HIS 64 N 4.63 -1.66 -2.10 3.97 8.25 -1.26 -2.55 115.22 124.49 1x4r n HIS 64 Ca -0.16 0.59 -0.18 0.00 -0.26 0.00 0.00 57.72 57.71 1x4r n HIS 64 Cb 0.46 -3.42 -0.03 0.00 1.12 0.00 0.00 29.99 28.13 1x4r n HIS 64 CO 0.00 0.00 0.00 0.09 0.64 0.00 0.00 176.34 177.07 1x4r n ASN 65 N -1.26 -5.24 -3.71 0.41 3.02 -1.26 -4.97 115.26 102.24 1x4r n ASN 65 Ca -0.01 0.12 -0.12 0.00 -0.03 0.00 0.00 54.58 54.53 1x4r n ASN 65 Cb 0.54 -4.32 -0.13 0.00 -0.61 0.00 0.00 39.78 35.26 1x4r n ASN 65 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1x4r s GLN 66 N -4.50 0.21 0.24 3.52 -2.07 -1.06 -5.13 119.66 110.87 1x4r s GLN 66 Ca 0.00 0.62 -0.31 0.00 -1.82 0.00 0.00 55.36 53.85 1x4r s GLN 66 Cb 0.00 -0.08 -0.11 0.00 -1.09 0.00 0.00 33.01 31.72 1x4r s GLN 66 CO 0.00 -0.19 1.60 0.16 -1.32 0.00 0.00 175.29 175.53 1x4r s ASP 67 N 1.58 6.45 0.09 12.60 1.47 -1.26 -0.66 116.67 136.94 1x4r s ASP 67 Ca -0.07 2.83 0.06 0.00 1.18 0.00 0.00 52.55 56.55 1x4r s ASP 67 Cb -0.11 -2.62 -0.03 0.00 -0.34 0.00 0.00 42.92 39.82 1x4r s ASP 67 CO -0.09 -0.88 -0.16 -0.36 0.68 0.00 0.00 175.17 174.36 1x4r s PHE 68 N 0.49 1.37 -0.45 2.11 0.40 0.12 -4.83 117.98 117.19 1x4r s PHE 68 Ca 0.67 -0.47 -0.16 0.00 -0.60 0.00 0.00 56.93 56.37 1x4r s PHE 68 Cb -0.47 -0.75 0.05 0.00 0.51 0.00 0.00 43.02 42.36 1x4r s PHE 68 CO 0.40 0.10 0.38 0.99 0.70 0.00 0.00 175.22 177.79 1x4r s THR 69 N -1.41 5.22 -0.33 0.64 2.01 0.56 -1.11 115.64 121.22 1x4r s THR 69 Ca 0.02 -0.88 -0.18 0.00 0.31 0.00 0.00 61.69 60.96 1x4r s THR 69 Cb -0.09 -4.07 -0.01 0.00 0.01 0.00 0.00 72.50 68.34 1x4r s THR 69 CO 0.03 -0.50 0.52 -0.69 -0.69 0.00 0.00 174.62 173.29 1x4r s VAL 70 N 1.72 5.02 -0.27 3.82 1.01 0.20 -1.20 120.40 130.69 1x4r s VAL 70 Ca 0.05 0.44 -0.18 0.00 0.00 0.00 0.00 61.98 62.30 1x4r s VAL 70 Cb -0.22 -3.94 -0.03 0.00 0.00 0.00 0.00 36.38 32.19 1x4r s VAL 70 CO 0.08 -0.17 0.50 -0.62 0.00 0.00 0.00 175.10 174.90 1x4r s ASP 71 N 1.73 6.40 0.10 3.32 2.15 -0.44 0.06 116.67 129.98 1x4r s ASP 71 Ca 0.19 0.43 -0.14 0.00 0.43 0.00 0.00 52.55 53.47 1x4r s ASP 71 Cb -0.15 -2.27 -0.15 0.00 -0.30 0.00 0.00 42.92 40.05 1x4r s ASP 71 CO 0.13 -0.30 1.31 -0.07 -0.17 0.00 0.00 175.17 176.07 1x4r h LEU 72 N 8.81 0.90 -0.70 -1.34 3.38 -1.80 1.12 115.31 125.68 1x4r h LEU 72 Ca -0.29 -0.61 0.11 0.00 0.09 0.00 0.00 57.88 57.18 1x4r h LEU 72 Cb 1.14 -0.26 -0.12 0.00 0.09 0.00 0.00 40.66 41.51 1x4r h LEU 72 CO 0.71 1.35 -0.40 -1.28 0.09 0.00 0.00 178.44 178.92 1x4r h SER 73 N 0.49 -1.40 0.10 -0.43 0.87 -1.86 -2.27 113.55 109.05 1x4r h SER 73 Ca -0.03 0.26 0.00 0.00 -1.23 0.00 0.00 61.79 60.78 1x4r h SER 73 Cb 1.30 0.68 0.00 0.00 -0.44 0.00 0.00 62.40 63.93 1x4r h SER 73 CO 0.14 -0.31 -1.78 1.07 -0.53 0.00 0.00 176.83 175.43 1x4r n THR 74 N -5.42 0.06 -2.52 2.23 5.66 -1.24 -5.02 114.28 108.02 1x4r n THR 74 Ca 0.04 -0.44 -0.08 0.00 -3.05 0.00 0.00 64.05 60.52 1x4r n THR 74 Cb 0.36 0.08 0.04 0.00 -1.55 0.00 0.00 70.33 69.26 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 -2.21 -3.09 -3.79 1.09 4.13 0.38 -4.92 115.26 106.86 1x4r n ASN 75 Ca -0.03 -0.32 -0.13 0.00 1.68 0.00 0.00 54.58 55.79 1x4r n ASN 75 Cb 0.54 -2.75 -0.13 0.00 -1.54 0.00 0.00 39.78 35.89 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 -3.18 -0.02 0.12 3.41 2.01 -0.56 -0.69 115.64 116.73 1x4r s THR 76 Ca 0.11 0.06 -0.10 0.00 0.31 0.00 0.00 61.69 62.07 1x4r s THR 76 Cb -0.01 -0.27 -0.06 0.00 0.01 0.00 0.00 72.50 72.17 1x4r s THR 76 CO 0.35 0.03 0.45 0.00 -0.69 0.00 0.00 174.62 174.76 1x4r s ALA 77 N 0.51 3.67 -0.02 7.40 0.00 0.19 -1.33 121.76 132.18 1x4r s ALA 77 Ca -0.03 -0.32 -0.12 0.00 0.00 0.00 0.00 51.96 51.48 1x4r s ALA 77 Cb -0.05 -2.34 0.02 0.00 0.00 0.00 0.00 23.12 20.75 1x4r s ALA 77 CO -0.02 0.54 0.26 0.99 0.00 0.00 0.00 175.76 177.52 1x4r s THR 78 N -1.50 0.06 0.03 0.00 2.01 -0.34 -1.05 115.64 114.85 1x4r s THR 78 Ca 0.37 -0.49 -0.00 0.00 0.31 0.00 0.00 61.69 61.88 1x4r s THR 78 Cb -0.14 -0.54 -0.03 0.00 0.01 0.00 0.00 72.50 71.81 1x4r s THR 78 CO 0.19 -0.27 -0.03 0.00 -0.69 0.00 0.00 174.62 173.82 1x4r s ALA 79 N -1.20 0.30 -2.00 7.40 0.00 -0.96 -0.33 121.76 124.97 1x4r s ALA 79 Ca -0.13 -0.84 0.10 0.00 0.00 0.00 0.00 51.96 51.10 1x4r s ALA 79 Cb -0.06 0.19 0.62 0.00 0.00 0.00 0.00 23.12 23.88 1x4r s ALA 79 CO 0.03 -0.23 1.06 -0.35 0.00 0.00 0.00 175.76 176.27 1x4r n PRO 80 N 1.01 0.49 0.02 0.00 -0.04 -1.26 -2.62 135.00 132.59 1x4r n PRO 80 Ca -0.20 0.00 -0.19 0.00 -0.04 0.00 0.00 63.50 63.07 1x4r n PRO 80 Cb 0.57 -1.33 -0.14 0.00 -0.04 0.00 0.00 33.50 32.56 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 0.25 0.00 0.54 4.20 -1.95 -3.48 115.11 114.66 1x4r h GLN 81 Ca 0.00 -0.43 0.00 0.00 0.06 0.00 0.00 58.65 58.28 1x4r h GLN 81 Cb 0.00 0.16 0.00 0.00 0.30 0.00 0.00 27.48 27.94 1x4r h GLN 81 CO 0.00 1.12 0.00 0.41 -0.67 0.00 0.00 178.83 179.69 1x4r n GLY 82 N 1.88 1.08 2.94 3.46 0.00 -1.08 -5.15 105.19 108.33 1x4r n GLY 82 Ca -0.27 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.57 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 0.63 0.02 1.61 1.11 -1.26 -5.04 119.66 116.74 1x4r s GLN 83 Ca 0.00 -0.17 0.01 0.00 0.01 0.00 0.00 55.36 55.21 1x4r s GLN 83 Cb 0.00 -0.63 -0.01 0.00 -1.01 0.00 0.00 33.01 31.35 1x4r s GLN 83 CO 0.00 0.04 -0.05 0.95 0.01 0.00 0.00 175.29 176.25 1x4r s THR 84 N 0.30 0.33 0.28 -0.19 -4.23 -1.26 -2.26 115.64 108.61 1x4r s THR 84 Ca -0.04 -0.57 0.03 0.00 -1.18 0.00 0.00 61.69 59.93 1x4r s THR 84 Cb -0.08 -0.35 -0.04 0.00 1.34 0.00 0.00 72.50 73.37 1x4r s THR 84 CO -0.00 -0.17 0.17 -0.36 -0.54 0.00 0.00 174.62 173.72 1x4r s PHE 85 N -0.72 1.51 -0.17 3.99 0.08 -0.21 -4.59 117.98 117.86 1x4r s PHE 85 Ca -0.05 -1.42 -0.00 0.00 0.12 0.00 0.00 56.93 55.57 1x4r s PHE 85 Cb -0.06 -0.76 -0.00 0.00 -0.57 0.00 0.00 43.02 41.64 1x4r s PHE 85 CO -0.00 -0.61 -0.14 0.99 -0.10 0.00 0.00 175.22 175.36 1x4r s THR 86 N -3.73 2.74 -0.12 0.64 2.01 -1.13 0.56 115.64 116.61 1x4r s THR 86 Ca 0.38 -0.73 -0.11 0.00 0.31 0.00 0.00 61.69 61.53 1x4r s THR 86 Cb 0.05 -2.18 -0.05 0.00 0.01 0.00 0.00 72.50 70.34 1x4r s THR 86 CO 0.18 0.50 0.24 0.68 -0.69 0.00 0.00 174.62 175.53 1x4r s VAL 87 N 0.99 5.33 -0.04 3.82 -7.23 0.13 0.09 120.40 123.49 1x4r s VAL 87 Ca -0.02 0.44 0.03 0.00 -1.81 0.00 0.00 61.98 60.62 1x4r s VAL 87 Cb -0.15 -3.55 0.01 0.00 0.56 0.00 0.00 36.38 33.25 1x4r s VAL 87 CO -0.02 0.51 -0.11 0.00 -0.31 0.00 0.00 175.10 175.17 1x4r s GLN 88 N -0.33 1.29 -0.20 4.82 -2.07 -0.39 -4.67 119.66 118.10 1x4r s GLN 88 Ca 0.16 -0.37 -0.14 0.00 -1.82 0.00 0.00 55.36 53.19 1x4r s GLN 88 Cb -0.13 -1.14 -0.04 0.00 -1.09 0.00 0.00 33.01 30.60 1x4r s GLN 88 CO 0.05 0.10 0.32 0.50 -1.32 0.00 0.00 175.29 174.94 1x4r s ARG 89 N 0.36 4.16 0.32 9.60 3.52 -1.26 -2.70 118.95 132.95 1x4r s ARG 89 Ca -0.07 0.07 0.09 0.00 -0.13 0.00 0.00 55.73 55.69 1x4r s ARG 89 Cb -0.12 -3.52 -0.05 0.00 -1.56 0.00 0.00 34.95 29.71 1x4r s ARG 89 CO 0.02 0.03 0.00 -0.51 -0.81 0.00 0.00 175.30 174.03 1x4r s LEU 90 N 1.11 3.02 -0.30 -0.88 2.01 -0.85 -5.03 118.68 117.75 1x4r s LEU 90 Ca 0.16 -0.90 0.02 0.00 0.01 0.00 0.00 54.13 53.42 1x4r s LEU 90 Cb -0.14 -1.44 0.08 0.00 0.01 0.00 0.00 46.19 44.69 1x4r s LEU 90 CO 0.06 -0.17 -0.02 0.54 1.01 0.00 0.00 176.35 177.77 1x4r s VAL 91 N -2.47 2.38 -0.32 -1.59 0.11 -1.26 -2.96 120.40 114.30 1x4r s VAL 91 Ca 0.34 -1.87 -0.11 0.00 -2.93 0.00 0.00 61.98 57.41 1x4r s VAL 91 Cb -0.02 -2.54 -0.02 0.00 -1.53 0.00 0.00 36.38 32.27 1x4r s VAL 91 CO 0.19 -0.27 0.19 -0.54 -3.33 0.00 0.00 175.10 171.34 1x4r s LYS 92 N 1.06 3.51 -0.01 1.54 -0.14 -1.26 -5.03 119.74 119.41 1x4r s LYS 92 Ca -0.01 -0.62 0.05 0.00 -1.36 0.00 0.00 55.97 54.03 1x4r s LYS 92 Cb -0.20 -3.67 -0.01 0.00 -1.68 0.00 0.00 37.83 32.27 1x4r s LYS 92 CO -0.05 -0.38 -0.15 0.00 -0.76 0.00 0.00 175.35 174.00 1x4r s ALA 93 N 1.68 1.24 0.17 5.17 0.00 -1.26 -4.54 121.76 124.21 1x4r s ALA 93 Ca 0.06 -0.66 -0.23 0.00 0.00 0.00 0.00 51.96 51.13 1x4r s ALA 93 Cb -0.17 -0.31 0.06 0.00 0.00 0.00 0.00 23.12 22.71 1x4r s ALA 93 CO 0.09 0.30 1.60 1.03 0.00 0.00 0.00 175.76 178.78 1x4r h SER 94 N 5.71 -1.06 0.00 0.00 0.87 -2.01 -3.47 113.55 113.59 1x4r h SER 94 Ca -0.35 0.19 0.00 0.00 -1.23 0.00 0.00 61.79 60.40 1x4r h SER 94 Cb 1.16 0.50 0.00 0.00 -0.44 0.00 0.00 62.40 63.62 1x4r h SER 94 CO 0.48 -0.32 0.00 0.61 -0.53 0.00 0.00 176.83 177.08 1x4r n GLY 95 N -1.42 -1.21 3.67 5.77 0.00 -1.26 -5.16 105.19 105.59 1x4r n GLY 95 Ca 0.01 0.72 -0.28 0.00 0.00 0.00 0.00 46.02 46.46 1x4r n GLY 95 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x4r s PRO 96 N 0.00 0.27 0.56 1.61 0.04 -1.26 -4.97 135.00 131.25 1x4r s PRO 96 Ca 0.00 0.48 -0.20 0.00 0.04 0.00 0.00 61.00 61.32 1x4r s PRO 96 Cb 0.00 -1.72 -0.06 0.00 0.04 0.00 0.00 34.50 32.76 1x4r s PRO 96 CO 0.00 -2.83 1.04 0.45 0.04 0.00 0.00 177.00 175.70 1x4r n SER 97 N -4.24 1.18 -4.32 6.66 2.88 -1.26 -5.02 113.62 109.50 1x4r n SER 97 Ca 0.05 0.88 -0.17 0.00 -1.33 0.00 0.00 58.87 58.30 1x4r n SER 97 Cb 0.57 -1.41 -0.10 0.00 -0.75 0.00 0.00 64.21 62.52 1x4r n SER 97 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1x4r s SER 98 N -1.09 1.80 0.00 -3.46 0.01 -1.26 -5.19 113.70 104.51 1x4r s SER 98 Ca 0.73 -1.19 0.00 0.00 1.31 0.00 0.00 55.95 56.79 1x4r s SER 98 Cb -0.44 0.01 0.00 0.00 0.21 0.00 0.00 66.02 65.80 1x4r s SER 98 CO 0.49 -0.49 0.00 0.61 0.41 0.00 0.00 173.24 174.26