#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 3.58 -0.04 1.61 0.01 -1.26 -5.10 113.70 112.51 1x4r s SER 2 Ca 0.00 -2.61 0.05 0.00 1.31 0.00 0.00 55.95 54.71 1x4r s SER 2 Cb 0.00 -0.98 -0.01 0.00 0.21 0.00 0.00 66.02 65.24 1x4r s SER 2 CO 0.00 -0.27 -0.19 -0.44 0.41 0.00 0.00 173.24 172.75 1x4r s SER 3 N 0.39 2.37 0.00 2.44 0.01 -1.26 -5.10 113.70 112.55 1x4r s SER 3 Ca 0.18 -0.38 0.00 0.00 1.31 0.00 0.00 55.95 57.06 1x4r s SER 3 Cb -0.24 -0.51 0.00 0.00 0.21 0.00 0.00 66.02 65.48 1x4r s SER 3 CO -0.00 0.20 0.00 0.61 0.41 0.00 0.00 173.24 174.46 1x4r n GLY 4 N 2.91 1.27 3.56 3.44 0.00 -1.26 -5.07 105.19 110.04 1x4r n GLY 4 Ca -0.17 -1.63 -0.43 0.00 0.00 0.00 0.00 46.02 43.80 1x4r n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1x4r s SER 5 N 0.00 6.49 -0.14 1.61 0.01 -1.26 -5.03 113.70 115.38 1x4r s SER 5 Ca 0.00 0.12 -0.01 0.00 1.31 0.00 0.00 55.95 57.36 1x4r s SER 5 Cb 0.00 -2.41 -0.02 0.00 0.21 0.00 0.00 66.02 63.80 1x4r s SER 5 CO 0.00 -0.89 -0.09 -0.44 0.41 0.00 0.00 173.24 172.22 1x4r s SER 6 N 2.07 4.34 0.00 2.44 0.01 -1.26 -5.11 113.70 116.19 1x4r s SER 6 Ca 0.33 -0.24 0.00 0.00 1.31 0.00 0.00 55.95 57.35 1x4r s SER 6 Cb -0.12 -1.66 0.00 0.00 0.21 0.00 0.00 66.02 64.45 1x4r s SER 6 CO 0.22 0.17 0.00 0.61 0.41 0.00 0.00 173.24 174.65 1x4r n GLY 7 N 3.48 4.90 2.38 3.44 0.00 -1.26 -5.02 105.19 113.12 1x4r n GLY 7 Ca -0.18 -2.03 -0.34 0.00 0.00 0.00 0.00 46.02 43.47 1x4r n GLY 7 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1x4r n LYS 8 N 0.00 2.62 -3.43 1.61 2.85 -1.26 -4.84 118.16 115.71 1x4r n LYS 8 Ca 0.00 -3.16 -0.43 0.00 -1.05 0.00 0.00 58.31 53.66 1x4r n LYS 8 Cb 0.00 -2.23 -0.03 0.00 -0.65 0.00 0.00 35.03 32.12 1x4r n LYS 8 CO 0.00 0.00 0.00 -1.12 -0.05 0.00 0.00 177.40 176.23 1x4r s SER 9 N -1.52 6.61 -0.67 -5.58 0.01 -1.26 -4.88 113.70 106.40 1x4r s SER 9 Ca 0.60 -3.15 -0.02 0.00 1.31 0.00 0.00 55.95 54.70 1x4r s SER 9 Cb 0.48 -2.12 0.45 0.00 0.21 0.00 0.00 66.02 65.04 1x4r s SER 9 CO -0.07 -0.40 2.03 2.30 0.41 0.00 0.00 173.24 177.51 1x4r n ILE 10 N 3.27 3.63 -3.73 1.44 -5.35 -1.26 -4.96 119.36 112.39 1x4r n ILE 10 Ca 0.17 -2.96 -0.37 0.00 -0.27 0.00 0.00 62.75 59.33 1x4r n ILE 10 Cb 0.42 -1.16 -0.06 0.00 -1.74 0.00 0.00 39.64 37.09 1x4r n ILE 10 CO 0.00 0.00 0.00 -0.13 -1.76 0.00 0.00 176.55 174.66 1x4r s ARG 11 N -3.83 3.75 -0.36 6.28 1.81 -1.26 -5.07 118.95 120.27 1x4r s ARG 11 Ca 0.65 0.00 0.01 0.00 -1.72 0.00 0.00 55.73 54.67 1x4r s ARG 11 Cb 0.51 -3.26 0.10 0.00 -0.45 0.00 0.00 34.95 31.85 1x4r s ARG 11 CO -0.01 0.62 0.10 -0.51 -0.68 0.00 0.00 175.30 174.82 1x4r s LEU 12 N -0.64 4.86 -0.26 2.53 1.43 -1.26 -5.04 118.68 120.30 1x4r s LEU 12 Ca 0.16 -2.04 -0.13 0.00 -1.03 0.00 0.00 54.13 51.09 1x4r s LEU 12 Cb -0.13 -1.71 0.09 0.00 0.03 0.00 0.00 46.19 44.48 1x4r s LEU 12 CO 0.05 -0.43 0.61 0.00 0.23 0.00 0.00 176.35 176.81 1x4r s ALA 13 N 1.02 -1.74 -1.59 4.21 0.00 -1.26 -4.93 121.76 117.47 1x4r s ALA 13 Ca 0.08 2.19 -0.14 0.00 0.00 0.00 0.00 51.96 54.10 1x4r s ALA 13 Cb -0.21 -1.44 0.11 0.00 0.00 0.00 0.00 23.12 21.58 1x4r s ALA 13 CO -0.06 -0.55 0.84 1.63 0.00 0.00 0.00 175.76 177.62 1x4r n LYS 14 N 4.71 -4.28 -0.07 0.00 5.02 -1.26 -4.88 118.16 117.40 1x4r n LYS 14 Ca -0.17 0.48 -0.17 0.00 -2.02 0.00 0.00 58.31 56.43 1x4r n LYS 14 Cb 0.55 -5.22 -0.13 0.00 -0.02 0.00 0.00 35.03 30.21 1x4r n LYS 14 CO 0.00 0.00 0.00 1.49 -0.52 0.00 0.00 177.40 178.37 1x4r h GLU 15 N -1.80 0.02 -1.28 1.97 4.22 -1.96 -3.32 114.58 112.42 1x4r h GLU 15 Ca -0.59 -0.03 0.37 0.00 0.08 0.00 0.00 59.36 59.19 1x4r h GLU 15 Cb 1.38 0.01 -0.05 0.00 0.50 0.00 0.00 28.75 30.59 1x4r h GLU 15 CO 0.71 1.02 1.27 0.87 -2.18 0.00 0.00 179.01 180.70 1x4r h LYS 16 N -0.95 0.00 -1.00 1.92 1.57 -2.02 0.84 116.57 116.94 1x4r h LYS 16 Ca -0.13 0.00 0.39 0.00 -1.87 0.00 0.00 60.65 59.04 1x4r h LYS 16 Cb 1.15 0.00 -0.17 0.00 0.08 0.00 0.00 32.23 33.29 1x4r h LYS 16 CO -0.06 0.00 0.52 0.93 -0.57 0.00 0.00 179.45 180.27 1x4r h GLU 17 N 0.00 0.06 -0.95 3.15 5.08 -1.96 0.51 114.58 120.48 1x4r h GLU 17 Ca 0.61 -0.00 0.29 0.00 -1.00 0.00 0.00 59.36 59.26 1x4r h GLU 17 Cb 3.15 -0.01 -0.16 0.00 0.50 0.00 0.00 28.75 32.23 1x4r h GLU 17 CO -0.01 0.04 0.33 0.66 -1.00 0.00 0.00 179.01 179.04 1x4r h SER 18 N 0.07 0.11 -0.89 1.42 4.64 -1.11 0.18 113.55 117.97 1x4r h SER 18 Ca 0.81 0.22 0.33 0.00 -0.47 0.00 0.00 61.79 62.68 1x4r h SER 18 Cb 2.07 0.27 -0.16 0.00 -0.31 0.00 0.00 62.40 64.27 1x4r h SER 18 CO -0.74 -0.23 0.33 0.00 -0.87 0.00 0.00 176.83 175.32 1x4r n GLN 19 N -5.23 -0.06 -0.26 4.77 10.64 0.18 0.16 117.38 127.58 1x4r n GLN 19 Ca 0.27 1.26 0.17 0.00 -1.83 0.00 0.00 57.00 56.86 1x4r n GLN 19 Cb 0.87 -2.17 0.32 0.00 -0.86 0.00 0.00 30.24 28.39 1x4r n GLN 19 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 1x4r n ALA 20 N -2.62 0.55 0.06 2.61 0.00 0.65 0.03 120.51 121.80 1x4r n ALA 20 Ca 0.30 0.82 -0.10 0.00 0.00 0.00 0.00 53.44 54.46 1x4r n ALA 20 Cb 1.00 -0.68 -0.07 0.00 0.00 0.00 0.00 19.45 19.70 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 -0.21 -0.86 0.00 5.19 -0.50 -2.18 116.42 117.86 1x4r h ASP 21 Ca 0.54 -0.30 0.33 0.00 -0.62 0.00 0.00 57.03 56.99 1x4r h ASP 21 Cb 1.27 0.05 -0.12 0.00 0.18 0.00 0.00 39.33 40.71 1x4r h ASP 21 CO -0.68 0.34 0.50 0.00 -3.12 0.00 0.00 179.24 176.29 1x4r n TYR 22 N -4.93 0.74 -0.06 4.55 9.36 0.11 -0.32 117.16 126.60 1x4r n TYR 22 Ca -0.07 0.75 -0.05 0.00 3.32 0.00 0.00 57.90 61.84 1x4r n TYR 22 Cb 0.25 -1.17 -0.03 0.00 -0.63 0.00 0.00 39.34 37.76 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 0.31 -0.98 2.97 2.04 -1.45 -3.36 117.51 117.03 1x4r h ILE 23 Ca 0.65 -1.28 0.34 0.00 1.00 0.00 0.00 64.86 65.57 1x4r h ILE 23 Cb 1.86 0.62 -0.16 0.00 -0.74 0.00 0.00 36.82 38.40 1x4r h ILE 23 CO -0.49 0.10 0.43 0.28 0.00 0.00 0.00 178.15 178.47 1x4r h SER 24 N -1.00 0.21 -0.75 1.72 0.02 -0.07 0.14 113.55 113.82 1x4r h SER 24 Ca -0.03 0.23 0.31 0.00 -0.84 0.00 0.00 61.79 61.46 1x4r h SER 24 Cb 0.42 0.26 -0.14 0.00 0.14 0.00 0.00 62.40 63.08 1x4r h SER 24 CO -0.02 -0.28 0.38 0.35 -1.14 0.00 0.00 176.83 176.12 1x4r n THR 25 N -5.22 -0.31 -3.96 -2.27 -2.24 0.56 -3.09 114.28 97.75 1x4r n THR 25 Ca 0.31 1.53 -0.31 0.00 -2.27 0.00 0.00 64.05 63.31 1x4r n THR 25 Cb 1.02 -2.47 -0.15 0.00 -2.10 0.00 0.00 70.33 66.63 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 -5.17 3.11 0.09 4.78 -0.85 0.47 -5.09 117.35 114.69 1x4r s TYR 26 Ca -0.07 -2.49 -0.18 0.00 -0.52 0.00 0.00 57.07 53.81 1x4r s TYR 26 Cb 0.25 -2.37 0.04 0.00 0.38 0.00 0.00 41.96 40.26 1x4r s TYR 26 CO 0.58 -0.90 0.43 0.54 -1.52 0.00 0.00 175.55 174.69 1x4r s VAL 27 N 1.14 0.06 -0.14 -3.49 0.11 -1.18 -4.12 120.40 112.78 1x4r s VAL 27 Ca 0.06 -0.45 -0.04 0.00 -2.93 0.00 0.00 61.98 58.62 1x4r s VAL 27 Cb -0.19 -1.06 0.06 0.00 -1.53 0.00 0.00 36.38 33.67 1x4r s VAL 27 CO -0.11 -0.25 0.16 -0.70 -3.33 0.00 0.00 175.10 170.87 1x4r s GLU 28 N -3.16 0.08 -0.23 1.54 2.56 0.17 -4.86 118.70 114.80 1x4r s GLU 28 Ca -0.01 0.32 -0.06 0.00 0.00 0.00 0.00 54.97 55.21 1x4r s GLU 28 Cb 0.00 -0.88 -0.02 0.00 2.00 0.00 0.00 34.13 35.23 1x4r s GLU 28 CO -0.07 -0.49 0.04 -1.58 -0.56 0.00 0.00 175.26 172.60 1x4r s TRP 29 N 2.27 3.06 0.09 5.30 0.52 -1.26 -1.72 118.94 127.19 1x4r s TRP 29 Ca 0.04 -0.50 0.07 0.00 0.02 0.00 0.00 56.10 55.73 1x4r s TRP 29 Cb -0.14 -2.18 -0.03 0.00 -1.15 0.00 0.00 33.47 29.97 1x4r s TRP 29 CO -0.08 -0.35 -0.19 -0.65 0.02 0.00 0.00 176.95 175.70 1x4r s GLN 30 N 1.42 1.08 -0.01 4.98 -0.21 -1.15 -2.44 119.66 123.33 1x4r s GLN 30 Ca 0.05 -1.07 0.05 0.00 0.02 0.00 0.00 55.36 54.42 1x4r s GLN 30 Cb -0.15 -1.26 -0.03 0.00 1.00 0.00 0.00 33.01 32.58 1x4r s GLN 30 CO 0.02 0.29 -0.17 1.52 -2.12 0.00 0.00 175.29 174.83 1x4r s TYR 31 N -1.13 2.59 -0.47 0.91 1.13 -0.49 -1.75 117.35 118.15 1x4r s TYR 31 Ca 0.04 -0.24 -0.18 0.00 -1.41 0.00 0.00 57.07 55.28 1x4r s TYR 31 Cb -0.10 -1.55 0.04 0.00 -1.10 0.00 0.00 41.96 39.25 1x4r s TYR 31 CO 0.03 0.17 0.54 0.42 -2.51 0.00 0.00 175.55 174.21 1x4r s ILE 32 N -0.78 4.97 0.89 -3.49 1.09 0.10 -2.17 121.20 121.81 1x4r s ILE 32 Ca 0.12 -0.41 -0.12 0.00 -1.10 0.00 0.00 60.65 59.14 1x4r s ILE 32 Cb -0.10 -4.19 0.13 0.00 -1.06 0.00 0.00 42.46 37.24 1x4r s ILE 32 CO 0.02 -0.63 1.11 -0.62 -0.10 0.00 0.00 174.94 174.72 1x4r s ASP 33 N 2.29 3.64 0.00 3.58 2.15 0.75 -2.88 116.67 126.21 1x4r s ASP 33 Ca 0.14 1.16 0.00 0.00 0.43 0.00 0.00 52.55 54.28 1x4r s ASP 33 Cb -0.18 -1.81 0.00 0.00 -0.30 0.00 0.00 42.92 40.63 1x4r s ASP 33 CO 0.13 -2.49 0.40 0.29 -0.17 0.00 0.00 175.17 173.33 1x4r n LYS 34 N -3.75 0.00 -0.10 4.34 5.02 -1.26 -2.44 118.16 119.96 1x4r n LYS 34 Ca 0.06 0.40 0.07 0.00 -2.02 0.00 0.00 58.31 56.83 1x4r n LYS 34 Cb 0.58 -0.63 0.10 0.00 -0.02 0.00 0.00 35.03 35.06 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 -2.08 2.00 -4.18 4.39 5.15 -1.26 -5.04 115.26 114.25 1x4r n ASN 35 Ca 0.00 -2.75 -0.15 0.00 -0.60 0.00 0.00 54.58 51.08 1x4r n ASN 35 Cb 0.00 -0.32 -0.11 0.00 -0.53 0.00 0.00 39.78 38.82 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 -2.21 1.01 -0.35 -1.44 1.09 -1.02 -5.12 121.20 113.15 1x4r s ILE 36 Ca 0.23 -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 0.08 -0.89 -0.10 0.00 0.00 174.94 173.58 1x4r s THR 37 N -2.17 2.00 0.50 2.92 2.01 -1.26 0.27 115.64 119.92 1x4r s THR 37 Ca 0.04 -2.26 0.05 0.00 0.31 0.00 0.00 61.69 59.84 1x4r s THR 37 Cb -0.05 -2.48 0.01 0.00 0.01 0.00 0.00 72.50 70.00 1x4r s THR 37 CO 0.01 -0.64 0.31 -1.10 -0.69 0.00 0.00 174.62 172.50 1x4r s GLN 38 N 0.92 2.27 0.27 4.92 -1.52 -0.92 -4.96 119.66 120.62 1x4r s GLN 38 Ca 0.12 -1.99 0.11 0.00 -1.95 0.00 0.00 55.36 51.64 1x4r s GLN 38 Cb -0.19 -2.03 -0.05 0.00 -0.22 0.00 0.00 33.01 30.52 1x4r s GLN 38 CO -0.10 -0.45 -0.18 0.00 -0.25 0.00 0.00 175.29 174.30 1x4r s PHE 40 N -2.63 3.18 1.10 0.00 0.08 -1.02 -4.85 117.98 113.83 1x4r s PHE 40 Ca 0.28 0.90 -0.18 0.00 0.12 0.00 0.00 56.93 58.05 1x4r s PHE 40 Cb -0.04 -3.20 0.26 0.00 -0.57 0.00 0.00 43.02 39.48 1x4r s PHE 40 CO 0.13 -1.37 1.26 -0.51 -0.10 0.00 0.00 175.22 174.64 1x4r s ASP 41 N -4.44 1.91 0.23 1.36 1.01 -1.26 -4.70 116.67 110.78 1x4r s ASP 41 Ca 0.59 0.28 0.01 0.00 0.71 0.00 0.00 52.55 54.15 1x4r s ASP 41 Cb -0.11 -0.30 0.22 0.00 1.01 0.00 0.00 42.92 43.75 1x4r s ASP 41 CO 0.50 -3.48 1.56 0.07 0.21 0.00 0.00 175.17 174.03 1x4r h LYS 42 N -2.15 0.40 -0.07 8.23 2.10 -1.98 0.38 116.57 123.47 1x4r h LYS 42 Ca -0.43 -0.24 -0.11 0.00 -2.00 0.00 0.00 60.65 57.86 1x4r h LYS 42 Cb 1.24 0.02 0.01 0.00 -0.90 0.00 0.00 32.23 32.60 1x4r h LYS 42 CO 0.30 0.83 -0.40 0.52 -2.00 0.00 0.00 179.45 178.71 1x4r h MET 43 N 0.31 0.40 -0.02 0.07 2.86 -2.02 -3.30 114.93 113.23 1x4r h MET 43 Ca 0.01 -0.33 -0.23 0.00 -2.06 0.00 0.00 59.70 57.09 1x4r h MET 43 Cb 1.03 0.07 0.01 0.00 0.06 0.00 0.00 31.60 32.77 1x4r h MET 43 CO 0.09 0.97 -0.93 1.15 1.06 0.00 0.00 176.91 179.25 1x4r h THR 44 N -0.07 1.37 -0.99 2.22 2.02 -1.93 -3.08 112.91 112.45 1x4r h THR 44 Ca -0.03 -2.35 0.33 0.00 0.77 0.00 0.00 66.41 65.13 1x4r h THR 44 Cb 1.05 2.35 -0.15 0.00 -1.74 0.00 0.00 68.15 69.66 1x4r h THR 44 CO 0.08 0.71 0.53 -1.13 0.37 0.00 0.00 175.52 176.08 1x4r h ASN 45 N 0.28 0.43 0.20 4.18 -0.73 -0.32 0.17 115.58 119.79 1x4r h ASN 45 Ca -0.08 0.20 -0.29 0.00 1.87 0.00 0.00 56.30 58.01 1x4r h ASN 45 Cb 1.56 0.17 0.03 0.00 0.27 0.00 0.00 38.32 40.35 1x4r h ASN 45 CO 0.17 -0.19 -1.31 0.00 -0.37 0.00 0.00 177.43 175.73 1x4r h MET 46 N 0.26 0.42 -0.26 6.67 -0.00 -1.65 -3.19 114.93 117.19 1x4r h MET 46 Ca 0.74 -0.71 0.08 0.00 -0.00 0.00 0.00 59.70 59.80 1x4r h MET 46 Cb 1.71 0.27 -0.01 0.00 -0.00 0.00 0.00 31.60 33.57 1x4r h MET 46 CO -0.64 1.34 0.75 0.87 -0.00 0.00 0.00 176.91 179.23 1x4r h LYS 47 N -0.07 0.00 0.00 -0.10 1.57 -0.59 0.16 116.57 117.55 1x4r h LYS 47 Ca -0.24 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.54 1x4r h LYS 47 Cb 1.96 0.00 0.00 0.00 0.08 0.00 0.00 32.23 34.27 1x4r h LYS 47 CO 0.20 0.00 -0.08 1.28 -0.57 0.00 0.00 179.45 180.28 1x4r n LEU 48 N -2.95 0.22 -0.44 2.94 4.77 -0.94 -4.08 117.00 116.52 1x4r n LEU 48 Ca 0.05 0.21 0.38 0.00 -0.03 0.00 0.00 56.01 56.61 1x4r n LEU 48 Cb 0.85 -0.54 0.65 0.00 -2.33 0.00 0.00 43.42 42.05 1x4r n LEU 48 CO 0.13 -0.49 1.20 1.05 -1.33 0.00 0.00 177.39 177.95 1x4r h GLU 49 N -0.12 0.02 -0.61 3.23 4.11 -1.44 1.07 114.58 120.84 1x4r h GLU 49 Ca 0.00 -0.00 0.02 0.00 0.07 0.00 0.00 59.36 59.44 1x4r h GLU 49 Cb 0.08 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.29 1x4r h GLU 49 CO 0.00 0.02 0.39 -0.39 0.07 0.00 0.00 179.01 179.10 1x4r h VAL 50 N 0.02 1.12 -0.16 -1.06 -1.51 -1.18 0.55 116.25 114.03 1x4r h VAL 50 Ca 0.87 -0.27 -0.17 0.00 -1.23 0.00 0.00 66.70 65.89 1x4r h VAL 50 Cb 2.66 0.26 -0.00 0.00 -2.13 0.00 0.00 31.29 32.08 1x4r h VAL 50 CO -0.52 0.14 -0.60 0.00 -1.23 0.00 0.00 177.57 175.36 1x4r h ALA 51 N 1.24 0.65 -0.23 5.19 0.00 1.00 0.24 119.26 127.34 1x4r h ALA 51 Ca 0.23 -0.54 -0.10 0.00 0.00 0.00 0.00 54.91 54.51 1x4r h ALA 51 Cb -0.04 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 1x4r h ALA 51 CO -0.07 0.70 -0.27 2.35 0.00 0.00 0.00 179.25 181.96 1x4r h TRP 52 N 0.40 0.51 0.06 0.00 7.01 -0.85 0.26 115.95 123.34 1x4r h TRP 52 Ca -0.00 -0.11 -0.27 0.00 2.11 0.00 0.00 58.89 60.61 1x4r h TRP 52 Cb 1.16 -0.12 -0.02 0.00 -2.10 0.00 0.00 29.16 28.07 1x4r h TRP 52 CO 0.05 0.68 -1.38 0.87 -2.79 0.00 0.00 178.44 175.88 1x4r h LYS 53 N 0.40 0.13 -0.22 2.65 1.79 -0.83 -3.26 116.57 117.24 1x4r h LYS 53 Ca 0.06 -0.22 0.00 0.00 -2.18 0.00 0.00 60.65 58.31 1x4r h LYS 53 Cb 0.68 0.08 0.00 0.00 -1.58 0.00 0.00 32.23 31.41 1x4r h LYS 53 CO 0.05 0.98 0.00 0.00 -1.08 0.00 0.00 179.45 179.40 1x4r n ALA 54 N -2.54 2.44 -3.80 3.86 0.00 0.07 -4.84 120.51 115.70 1x4r n ALA 54 Ca -0.11 0.00 -0.28 0.00 0.00 0.00 0.00 53.44 53.05 1x4r n ALA 54 Cb 1.01 -1.00 0.04 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 -0.38 -6.11 -1.80 0.00 5.02 -1.09 -4.97 118.16 108.83 1x4r n LYS 55 Ca 0.00 0.66 -0.29 0.00 -2.02 0.00 0.00 58.31 56.66 1x4r n LYS 55 Cb 0.05 -5.60 0.15 0.00 -0.02 0.00 0.00 35.03 29.62 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 -6.51 0.97 -0.23 1.97 -0.14 0.88 -5.03 119.74 111.65 1x4r s LYS 56 Ca 0.63 -0.12 0.08 0.00 -1.36 0.00 0.00 55.97 55.21 1x4r s LYS 56 Cb -0.31 -1.86 -0.20 0.00 -1.68 0.00 0.00 37.83 33.79 1x4r s LYS 56 CO 0.78 -2.24 -0.10 1.17 -0.76 0.00 0.00 175.35 174.21 1x4r n LYS 57 N -3.71 0.70 -3.59 1.68 3.00 -1.26 -4.76 118.16 110.22 1x4r n LYS 57 Ca 0.12 0.08 -0.09 0.00 -0.00 0.00 0.00 58.31 58.42 1x4r n LYS 57 Cb 0.60 -1.50 -0.05 0.00 0.00 0.00 0.00 35.03 34.07 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 -6.00 -0.31 -0.02 3.14 1.47 -1.26 -2.82 116.67 110.86 1x4r s ASP 58 Ca -0.24 0.36 0.05 0.00 1.18 0.00 0.00 52.55 53.90 1x4r s ASP 58 Cb 0.07 0.28 -0.01 0.00 -0.34 0.00 0.00 42.92 42.93 1x4r s ASP 58 CO 0.67 -0.28 -0.17 0.28 0.68 0.00 0.00 175.17 176.36 1x4r s THR 59 N -1.01 1.37 0.01 2.11 -1.32 0.13 -4.93 115.64 111.99 1x4r s THR 59 Ca 0.00 -0.72 -0.19 0.00 -1.21 0.00 0.00 61.69 59.58 1x4r s THR 59 Cb -0.01 -1.15 -0.06 0.00 -1.51 0.00 0.00 72.50 69.77 1x4r s THR 59 CO -0.01 0.39 0.55 -0.69 -2.21 0.00 0.00 174.62 172.65 1x4r s VAL 60 N -0.24 4.89 -0.05 5.08 1.01 -1.26 -0.27 120.40 129.56 1x4r s VAL 60 Ca 0.03 1.15 -0.05 0.00 0.00 0.00 0.00 61.98 63.11 1x4r s VAL 60 Cb -0.08 -3.88 0.01 0.00 0.00 0.00 0.00 36.38 32.43 1x4r s VAL 60 CO 0.00 0.48 0.14 0.68 0.00 0.00 0.00 175.10 176.40 1x4r s VAL 61 N -0.56 0.01 -0.58 2.92 -7.23 -0.59 -4.94 120.40 109.44 1x4r s VAL 61 Ca 0.29 -0.09 -0.28 0.00 -1.81 0.00 0.00 61.98 60.09 1x4r s VAL 61 Cb -0.18 -0.23 0.01 0.00 0.56 0.00 0.00 36.38 36.54 1x4r s VAL 61 CO 0.17 -0.05 1.41 -1.10 -0.31 0.00 0.00 175.10 175.21 1x4r s GLN 62 N -0.10 3.28 -0.17 4.82 1.11 -1.26 -0.58 119.66 126.76 1x4r s GLN 62 Ca -0.02 0.39 -0.01 0.00 0.01 0.00 0.00 55.36 55.74 1x4r s GLN 62 Cb -0.02 -4.13 -0.00 0.00 -1.01 0.00 0.00 33.01 27.85 1x4r s GLN 62 CO 0.00 -1.97 -0.13 0.42 0.01 0.00 0.00 175.29 173.63 1x4r s ILE 63 N 6.07 2.83 -1.16 1.08 1.01 0.74 -4.61 121.20 127.16 1x4r s ILE 63 Ca 0.51 -0.70 -0.05 0.00 0.00 0.00 0.00 60.65 60.41 1x4r s ILE 63 Cb -0.10 -2.22 0.01 0.00 0.01 0.00 0.00 42.46 40.15 1x4r s ILE 63 CO 0.24 0.49 0.65 1.41 0.00 0.00 0.00 174.94 177.74 1x4r n HIS 64 N 4.27 -1.81 -2.03 3.97 8.25 -1.26 -1.98 115.22 124.62 1x4r n HIS 64 Ca -0.19 0.56 -0.14 0.00 -0.26 0.00 0.00 57.72 57.68 1x4r n HIS 64 Cb 0.51 -3.90 -0.02 0.00 1.12 0.00 0.00 29.99 27.70 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 -1.74 -4.48 -3.72 0.41 4.13 -1.26 -4.99 115.26 103.61 1x4r n ASN 65 Ca -0.05 0.09 -0.12 0.00 1.68 0.00 0.00 54.58 56.18 1x4r n ASN 65 Cb 0.58 -3.52 -0.13 0.00 -1.54 0.00 0.00 39.78 35.17 1x4r n ASN 65 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1x4r s GLN 66 N -4.29 0.23 0.25 3.52 -2.07 -0.84 -5.13 119.66 111.32 1x4r s GLN 66 Ca 0.00 0.58 -0.31 0.00 -1.82 0.00 0.00 55.36 53.81 1x4r s GLN 66 Cb 0.00 -0.10 -0.11 0.00 -1.09 0.00 0.00 33.01 31.71 1x4r s GLN 66 CO 0.00 -0.17 1.59 0.16 -1.32 0.00 0.00 175.29 175.55 1x4r s ASP 67 N 1.35 6.45 0.25 12.60 1.47 -1.26 -0.18 116.67 137.35 1x4r s ASP 67 Ca -0.09 2.83 0.05 0.00 1.18 0.00 0.00 52.55 56.52 1x4r s ASP 67 Cb -0.10 -2.62 -0.05 0.00 -0.34 0.00 0.00 42.92 39.80 1x4r s ASP 67 CO -0.09 -0.88 -0.03 -0.36 0.68 0.00 0.00 175.17 174.49 1x4r s PHE 68 N 0.45 1.75 -0.32 2.11 0.40 0.26 -4.78 117.98 117.85 1x4r s PHE 68 Ca 0.66 -0.81 -0.01 0.00 -0.60 0.00 0.00 56.93 56.17 1x4r s PHE 68 Cb -0.47 -1.01 0.06 0.00 0.51 0.00 0.00 43.02 42.12 1x4r s PHE 68 CO 0.41 0.12 0.03 0.99 0.70 0.00 0.00 175.22 177.46 1x4r s THR 69 N -3.22 2.94 -0.32 0.64 2.01 0.09 -1.54 115.64 116.24 1x4r s THR 69 Ca 0.29 -1.58 -0.18 0.00 0.31 0.00 0.00 61.69 60.53 1x4r s THR 69 Cb 0.05 -2.78 -0.01 0.00 0.01 0.00 0.00 72.50 69.77 1x4r s THR 69 CO 0.10 -0.23 0.52 -0.69 -0.69 0.00 0.00 174.62 173.63 1x4r s VAL 70 N 1.20 5.02 -0.30 3.82 1.01 0.62 -1.68 120.40 130.10 1x4r s VAL 70 Ca -0.02 0.53 -0.16 0.00 0.00 0.00 0.00 61.98 62.33 1x4r s VAL 70 Cb -0.20 -3.92 -0.02 0.00 0.00 0.00 0.00 36.38 32.23 1x4r s VAL 70 CO -0.02 -0.12 0.44 -0.62 0.00 0.00 0.00 175.10 174.78 1x4r s ASP 71 N 1.70 6.29 0.11 3.32 2.15 -0.60 0.18 116.67 129.83 1x4r s ASP 71 Ca 0.20 0.15 -0.13 0.00 0.43 0.00 0.00 52.55 53.20 1x4r s ASP 71 Cb -0.15 -2.24 -0.10 0.00 -0.30 0.00 0.00 42.92 40.13 1x4r s ASP 71 CO 0.12 -0.32 1.38 -0.07 -0.17 0.00 0.00 175.17 176.12 1x4r h LEU 72 N 8.81 0.93 -0.56 -1.34 3.38 -1.84 1.66 115.31 126.34 1x4r h LEU 72 Ca -0.30 -0.54 0.10 0.00 0.09 0.00 0.00 57.88 57.23 1x4r h LEU 72 Cb 1.14 -0.27 -0.11 0.00 0.09 0.00 0.00 40.66 41.52 1x4r h LEU 72 CO 0.70 1.30 -0.35 -1.28 0.09 0.00 0.00 178.44 178.90 1x4r h SER 73 N 0.60 -1.22 0.19 -0.43 0.87 -1.86 -2.70 113.55 109.00 1x4r h SER 73 Ca 0.01 0.23 -0.14 0.00 -1.23 0.00 0.00 61.79 60.65 1x4r h SER 73 Cb 1.14 0.59 -0.03 0.00 -0.44 0.00 0.00 62.40 63.66 1x4r h SER 73 CO 0.12 -0.31 -1.95 1.07 -0.53 0.00 0.00 176.83 175.22 1x4r n THR 74 N -5.43 0.68 -2.44 2.23 5.66 -1.23 -5.01 114.28 108.74 1x4r n THR 74 Ca 0.03 -0.65 -0.05 0.00 -3.05 0.00 0.00 64.05 60.34 1x4r n THR 74 Cb 0.35 -0.29 0.02 0.00 -1.55 0.00 0.00 70.33 68.86 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 -2.55 -2.19 -3.89 1.09 4.13 0.56 -4.93 115.26 107.48 1x4r n ASN 75 Ca -0.14 -0.16 -0.14 0.00 1.68 0.00 0.00 54.58 55.82 1x4r n ASN 75 Cb 0.80 -1.70 -0.15 0.00 -1.54 0.00 0.00 39.78 37.19 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 -3.09 0.20 0.01 3.41 2.01 -0.79 -0.15 115.64 117.24 1x4r s THR 76 Ca 0.02 -0.07 -0.07 0.00 0.31 0.00 0.00 61.69 61.88 1x4r s THR 76 Cb -0.01 -0.19 -0.05 0.00 0.01 0.00 0.00 72.50 72.26 1x4r s THR 76 CO 0.19 0.07 0.29 0.00 -0.69 0.00 0.00 174.62 174.48 1x4r s ALA 77 N 0.15 3.82 -0.01 7.40 0.00 0.12 -1.56 121.76 131.69 1x4r s ALA 77 Ca -0.01 -0.53 -0.09 0.00 0.00 0.00 0.00 51.96 51.32 1x4r s ALA 77 Cb -0.03 -2.11 0.01 0.00 0.00 0.00 0.00 23.12 20.99 1x4r s ALA 77 CO -0.00 0.63 0.19 0.99 0.00 0.00 0.00 175.76 177.56 1x4r s THR 78 N -1.29 0.07 0.03 0.00 2.01 -0.67 -1.05 115.64 114.74 1x4r s THR 78 Ca 0.27 -0.60 -0.01 0.00 0.31 0.00 0.00 61.69 61.67 1x4r s THR 78 Cb -0.13 -0.48 -0.02 0.00 0.01 0.00 0.00 72.50 71.88 1x4r s THR 78 CO 0.16 -0.33 -0.01 0.00 -0.69 0.00 0.00 174.62 173.74 1x4r s ALA 79 N -1.30 0.20 -2.00 7.40 0.00 -0.96 -0.73 121.76 124.37 1x4r s ALA 79 Ca -0.14 -0.75 0.11 0.00 0.00 0.00 0.00 51.96 51.18 1x4r s ALA 79 Cb -0.07 0.19 0.63 0.00 0.00 0.00 0.00 23.12 23.87 1x4r s ALA 79 CO 0.02 -0.23 1.07 -0.35 0.00 0.00 0.00 175.76 176.26 1x4r n PRO 80 N 1.10 0.49 0.02 0.00 -0.04 -1.26 -2.59 135.00 132.72 1x4r n PRO 80 Ca -0.21 0.00 -0.18 0.00 -0.04 0.00 0.00 63.50 63.08 1x4r n PRO 80 Cb 0.57 -1.34 -0.14 0.00 -0.04 0.00 0.00 33.50 32.55 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 0.22 0.00 0.54 1.08 -1.95 -3.48 115.11 111.52 1x4r h GLN 81 Ca 0.00 -0.37 0.00 0.00 -1.45 0.00 0.00 58.65 56.83 1x4r h GLN 81 Cb 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 27.48 27.57 1x4r h GLN 81 CO 0.00 1.04 0.00 0.41 -0.95 0.00 0.00 178.83 179.33 1x4r n GLY 82 N 1.80 1.16 2.94 3.46 0.00 -1.07 -5.15 105.19 108.33 1x4r n GLY 82 Ca -0.24 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.64 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 0.33 0.01 1.61 1.11 -1.26 -5.04 119.66 116.42 1x4r s GLN 83 Ca 0.00 -0.18 0.00 0.00 0.01 0.00 0.00 55.36 55.19 1x4r s GLN 83 Cb 0.00 -0.30 -0.01 0.00 -1.01 0.00 0.00 33.01 31.69 1x4r s GLN 83 CO 0.00 0.08 -0.02 0.95 0.01 0.00 0.00 175.29 176.31 1x4r s THR 84 N -0.18 0.08 0.30 -0.19 -4.23 -1.26 -2.26 115.64 107.89 1x4r s THR 84 Ca 0.01 -0.55 0.03 0.00 -1.18 0.00 0.00 61.69 60.00 1x4r s THR 84 Cb -0.02 -0.17 -0.04 0.00 1.34 0.00 0.00 72.50 73.61 1x4r s THR 84 CO -0.00 -0.30 0.17 -0.36 -0.54 0.00 0.00 174.62 173.60 1x4r s PHE 85 N -0.88 1.58 -0.15 3.99 0.08 -0.21 -4.60 117.98 117.79 1x4r s PHE 85 Ca -0.09 -1.42 0.01 0.00 0.12 0.00 0.00 56.93 55.55 1x4r s PHE 85 Cb -0.06 -0.81 0.01 0.00 -0.57 0.00 0.00 43.02 41.59 1x4r s PHE 85 CO -0.01 -0.58 -0.19 0.99 -0.10 0.00 0.00 175.22 175.32 1x4r s THR 86 N -3.63 2.25 -0.10 0.64 2.01 -1.14 0.16 115.64 115.83 1x4r s THR 86 Ca 0.36 -0.91 -0.10 0.00 0.31 0.00 0.00 61.69 61.36 1x4r s THR 86 Cb 0.05 -1.92 -0.05 0.00 0.01 0.00 0.00 72.50 70.59 1x4r s THR 86 CO 0.18 0.54 0.23 0.68 -0.69 0.00 0.00 174.62 175.56 1x4r s VAL 87 N 0.91 5.35 0.01 3.82 -7.23 0.79 0.00 120.40 124.05 1x4r s VAL 87 Ca -0.04 0.42 0.03 0.00 -1.81 0.00 0.00 61.98 60.58 1x4r s VAL 87 Cb -0.15 -3.52 -0.01 0.00 0.56 0.00 0.00 36.38 33.26 1x4r s VAL 87 CO -0.03 0.56 -0.11 0.00 -0.31 0.00 0.00 175.10 175.21 1x4r s GLN 88 N -0.74 0.82 -0.18 4.82 -2.07 -0.72 -4.69 119.66 116.91 1x4r s GLN 88 Ca 0.17 -0.48 -0.10 0.00 -1.82 0.00 0.00 55.36 53.13 1x4r s GLN 88 Cb -0.13 -0.79 -0.05 0.00 -1.09 0.00 0.00 33.01 30.95 1x4r s GLN 88 CO 0.06 0.21 0.15 0.50 -1.32 0.00 0.00 175.29 174.88 1x4r s ARG 89 N -0.54 4.03 0.03 9.60 3.52 -1.26 -2.94 118.95 131.39 1x4r s ARG 89 Ca 0.02 -0.17 0.02 0.00 -0.13 0.00 0.00 55.73 55.47 1x4r s ARG 89 Cb -0.05 -3.37 -0.02 0.00 -1.56 0.00 0.00 34.95 29.95 1x4r s ARG 89 CO 0.00 0.41 -0.08 -0.51 -0.81 0.00 0.00 175.30 174.31 1x4r s LEU 90 N 0.05 2.21 0.05 -0.88 1.02 -0.70 -5.02 118.68 115.41 1x4r s LEU 90 Ca 0.10 -0.46 0.01 0.00 0.02 0.00 0.00 54.13 53.80 1x4r s LEU 90 Cb -0.11 -0.21 -0.04 0.00 0.02 0.00 0.00 46.19 45.85 1x4r s LEU 90 CO -0.00 -0.14 0.15 0.54 0.02 0.00 0.00 176.35 176.92 1x4r s VAL 91 N -1.11 5.02 -0.34 -1.59 0.11 -1.26 -0.66 120.40 120.57 1x4r s VAL 91 Ca -0.07 -0.51 0.07 0.00 -2.93 0.00 0.00 61.98 58.55 1x4r s VAL 91 Cb -0.08 -3.41 0.45 0.00 -1.53 0.00 0.00 36.38 31.80 1x4r s VAL 91 CO 0.00 0.17 1.15 0.29 -3.33 0.00 0.00 175.10 173.39 1x4r n LYS 92 N 0.50 3.41 -1.93 1.54 4.76 -1.26 -4.90 118.16 120.28 1x4r n LYS 92 Ca -0.08 -4.23 -0.42 0.00 -2.87 0.00 0.00 58.31 50.71 1x4r n LYS 92 Cb 0.52 -2.21 -0.03 0.00 -1.84 0.00 0.00 35.03 31.46 1x4r n LYS 92 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1x4r s ALA 93 N -3.58 2.76 -0.42 7.82 0.00 -1.26 -4.88 121.76 122.20 1x4r s ALA 93 Ca 0.48 0.27 -0.31 0.00 0.00 0.00 0.00 51.96 52.41 1x4r s ALA 93 Cb 0.40 -4.05 -0.10 0.00 0.00 0.00 0.00 23.12 19.37 1x4r s ALA 93 CO -0.04 -2.79 2.30 0.45 0.00 0.00 0.00 175.76 175.68 1x4r n SER 94 N 10.83 2.24 0.00 0.00 2.88 -1.26 -4.89 113.62 123.42 1x4r n SER 94 Ca 0.24 0.13 0.00 0.00 -1.33 0.00 0.00 58.87 57.91 1x4r n SER 94 Cb 0.47 -1.37 0.00 0.00 -0.75 0.00 0.00 64.21 62.56 1x4r n SER 94 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1x4r n GLY 95 N 6.25 4.23 0.00 0.46 0.00 -1.26 -4.96 105.19 109.91 1x4r n GLY 95 Ca 0.40 -1.78 0.06 0.00 0.00 0.00 0.00 46.02 44.70 1x4r n GLY 95 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1x4r n PRO 96 N 0.00 0.49 -3.81 1.61 -0.04 -1.26 -4.20 135.00 127.79 1x4r n PRO 96 Ca 0.00 0.00 -0.33 0.00 -0.04 0.00 0.00 63.50 63.13 1x4r n PRO 96 Cb 0.00 -1.36 -0.11 0.00 -0.04 0.00 0.00 33.50 31.99 1x4r n PRO 96 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 1x4r s SER 97 N -1.86 4.99 0.06 3.54 1.04 -1.26 -5.07 113.70 115.13 1x4r s SER 97 Ca 0.17 -3.25 -0.31 0.00 0.48 0.00 0.00 55.95 53.04 1x4r s SER 97 Cb 0.08 -1.75 -0.10 0.00 0.10 0.00 0.00 66.02 64.35 1x4r s SER 97 CO 0.13 -0.24 1.93 -1.54 0.98 0.00 0.00 173.24 174.51 1x4r n SER 98 N 2.87 4.11 0.00 7.02 3.41 -1.26 -5.01 113.62 124.77 1x4r n SER 98 Ca 0.12 0.93 0.00 0.00 -0.26 0.00 0.00 58.87 59.65 1x4r n SER 98 Cb 0.35 -1.53 0.00 0.00 -0.26 0.00 0.00 64.21 62.78 1x4r n SER 98 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49