#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 2.34 0.73 1.61 0.01 -1.26 -5.14 113.70 112.00 1x4r s SER 2 Ca 0.00 -0.64 -0.13 0.00 1.31 0.00 0.00 55.95 56.49 1x4r s SER 2 Cb 0.00 -0.13 0.04 0.00 0.21 0.00 0.00 66.02 66.14 1x4r s SER 2 CO 0.00 0.05 1.11 -0.44 0.41 0.00 0.00 173.24 174.37 1x4r s SER 3 N -1.73 4.58 0.00 2.44 0.01 -1.26 -5.00 113.70 112.73 1x4r s SER 3 Ca 0.05 1.98 0.00 0.00 1.31 0.00 0.00 55.95 59.29 1x4r s SER 3 Cb -0.10 -2.54 0.00 0.00 0.21 0.00 0.00 66.02 63.59 1x4r s SER 3 CO 0.03 -1.99 0.00 0.61 0.41 0.00 0.00 173.24 172.31 1x4r n GLY 4 N -0.65 1.44 3.59 3.44 0.00 -1.26 -5.10 105.19 106.65 1x4r n GLY 4 Ca 0.10 -0.33 -0.42 0.00 0.00 0.00 0.00 46.02 45.37 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 2.00 6.21 0.12 1.61 1.04 -1.26 -4.89 113.70 118.53 1x4r s SER 5 Ca 0.00 0.56 -0.20 0.00 0.48 0.00 0.00 55.95 56.79 1x4r s SER 5 Cb 0.00 -2.54 -0.05 0.00 0.10 0.00 0.00 66.02 63.53 1x4r s SER 5 CO 0.00 -1.59 1.73 0.28 0.98 0.00 0.00 173.24 174.64 1x4r h SER 6 N 11.00 -0.05 0.00 7.02 0.02 -2.01 -3.46 113.55 126.08 1x4r h SER 6 Ca -0.27 0.04 0.00 0.00 -0.84 0.00 0.00 61.79 60.71 1x4r h SER 6 Cb 1.10 0.06 0.00 0.00 0.14 0.00 0.00 62.40 63.70 1x4r h SER 6 CO 1.13 0.00 0.00 0.61 -1.14 0.00 0.00 176.83 177.43 1x4r n GLY 7 N -1.17 0.00 3.58 -3.77 0.00 -1.26 -5.18 105.19 97.39 1x4r n GLY 7 Ca -0.03 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.72 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 0.00 1.90 1.01 1.61 3.01 -1.26 -5.13 119.74 120.88 1x4r s LYS 8 Ca 0.00 -2.09 -0.16 0.00 -1.01 0.00 0.00 55.97 52.71 1x4r s LYS 8 Cb 0.00 -1.36 0.01 0.00 -1.01 0.00 0.00 37.83 35.47 1x4r s LYS 8 CO 0.00 -0.15 -0.02 -1.13 0.51 0.00 0.00 175.35 174.56 1x4r n SER 9 N -0.94 -2.81 -4.56 2.83 3.41 -1.26 -4.77 113.62 105.52 1x4r n SER 9 Ca -0.06 0.16 -0.34 0.00 -0.26 0.00 0.00 58.87 58.36 1x4r n SER 9 Cb 0.67 -1.02 -0.04 0.00 -0.26 0.00 0.00 64.21 63.56 1x4r n SER 9 CO 0.00 0.00 0.00 -0.51 -0.16 0.00 0.00 175.04 174.37 1x4r s ILE 10 N -2.27 3.71 0.11 -1.33 1.10 -1.26 -4.83 121.20 116.44 1x4r s ILE 10 Ca 0.53 -0.73 -0.29 0.00 -0.51 0.00 0.00 60.65 59.65 1x4r s ILE 10 Cb -0.16 -4.60 -0.09 0.00 0.15 0.00 0.00 42.46 37.76 1x4r s ILE 10 CO 0.69 -1.46 1.61 -0.09 -2.11 0.00 0.00 174.94 173.59 1x4r h ARG 11 N 10.18 -0.57 -4.53 3.50 2.43 -2.06 -3.46 114.38 119.87 1x4r h ARG 11 Ca 0.18 0.04 -0.28 0.00 -0.81 0.00 0.00 59.98 59.11 1x4r h ARG 11 Cb 0.99 0.13 -0.13 0.00 -0.42 0.00 0.00 29.97 30.53 1x4r h ARG 11 CO 1.32 -0.38 -0.50 -0.51 -1.51 0.00 0.00 179.97 178.39 1x4r s LEU 12 N -10.27 1.20 1.03 3.80 1.02 -1.26 -5.16 118.68 109.04 1x4r s LEU 12 Ca -0.16 -1.44 -0.11 0.00 0.02 0.00 0.00 54.13 52.44 1x4r s LEU 12 Cb 0.07 0.65 0.20 0.00 0.02 0.00 0.00 46.19 47.13 1x4r s LEU 12 CO 0.64 -0.96 1.03 0.00 0.02 0.00 0.00 176.35 177.08 1x4r n ALA 13 N -0.39 -1.82 -3.61 4.21 0.00 -1.26 -5.04 120.51 112.60 1x4r n ALA 13 Ca 0.03 -0.83 -0.02 0.00 0.00 0.00 0.00 53.44 52.62 1x4r n ALA 13 Cb 0.64 -2.08 -0.01 0.00 0.00 0.00 0.00 19.45 18.00 1x4r n ALA 13 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 177.50 175.91 1x4r s LYS 14 N -4.46 0.36 0.05 0.00 -2.85 -1.26 -5.04 119.74 106.53 1x4r s LYS 14 Ca 0.67 -0.17 -0.08 0.00 -1.00 0.00 0.00 55.97 55.39 1x4r s LYS 14 Cb -0.24 0.14 -0.31 0.00 -2.06 0.00 0.00 37.83 35.37 1x4r s LYS 14 CO 0.61 -0.16 1.04 0.93 0.10 0.00 0.00 175.35 177.87 1x4r h GLU 15 N 2.00 0.35 -0.53 1.78 4.39 -2.06 -3.26 114.58 117.25 1x4r h GLU 15 Ca -0.19 -0.60 0.15 0.00 0.34 0.00 0.00 59.36 59.06 1x4r h GLU 15 Cb 1.18 0.22 -0.02 0.00 -0.10 0.00 0.00 28.75 30.04 1x4r h GLU 15 CO 0.25 1.27 0.72 0.87 -1.16 0.00 0.00 179.01 180.97 1x4r h LYS 16 N 0.10 0.00 -1.72 2.33 6.56 -2.01 -1.14 116.57 120.69 1x4r h LYS 16 Ca -0.19 0.00 0.53 0.00 -1.06 0.00 0.00 60.65 59.92 1x4r h LYS 16 Cb 2.04 0.00 -0.10 0.00 -0.57 0.00 0.00 32.23 33.60 1x4r h LYS 16 CO 0.22 0.00 1.19 1.49 -2.06 0.00 0.00 179.45 180.29 1x4r h GLU 17 N 0.00 0.01 -1.10 3.15 4.81 -1.99 0.24 114.58 119.70 1x4r h GLU 17 Ca 0.25 -0.00 0.42 0.00 -0.13 0.00 0.00 59.36 59.90 1x4r h GLU 17 Cb 1.69 -0.00 -0.17 0.00 0.63 0.00 0.00 28.75 30.91 1x4r h GLU 17 CO -0.00 0.01 0.63 0.77 -0.73 0.00 0.00 179.01 179.68 1x4r h SER 18 N 0.01 0.31 -0.33 1.04 0.02 -1.50 0.99 113.55 114.09 1x4r h SER 18 Ca 0.90 0.23 -0.06 0.00 -0.84 0.00 0.00 61.79 62.02 1x4r h SER 18 Cb 3.35 0.23 -0.01 0.00 0.14 0.00 0.00 62.40 66.10 1x4r h SER 18 CO -0.19 -0.36 -0.01 0.06 -1.14 0.00 0.00 176.83 175.20 1x4r h GLN 19 N 0.04 0.59 -0.81 3.45 3.07 -0.79 -2.78 115.11 117.88 1x4r h GLN 19 Ca 0.84 -0.19 0.19 0.00 0.09 0.00 0.00 58.65 59.58 1x4r h GLN 19 Cb 2.33 -0.05 -0.12 0.00 0.08 0.00 0.00 27.48 29.71 1x4r h GLN 19 CO -0.67 0.73 0.24 0.00 0.09 0.00 0.00 178.83 179.21 1x4r h ALA 20 N 0.85 1.14 -0.38 0.06 0.00 0.87 0.19 119.26 121.98 1x4r h ALA 20 Ca 0.09 0.18 -0.12 0.00 0.00 0.00 0.00 54.91 55.07 1x4r h ALA 20 Cb 0.46 0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.48 1x4r h ALA 20 CO 0.02 -0.37 -0.25 0.22 0.00 0.00 0.00 179.25 178.87 1x4r h ASP 21 N 0.28 0.79 0.00 0.00 1.82 -1.40 -2.54 116.42 115.38 1x4r h ASP 21 Ca 0.48 -0.29 0.00 0.00 -0.39 0.00 0.00 57.03 56.83 1x4r h ASP 21 Cb 0.89 -0.22 0.00 0.00 0.68 0.00 0.00 39.33 40.68 1x4r h ASP 21 CO -0.56 1.00 0.02 0.22 -1.61 0.00 0.00 179.24 178.32 1x4r h TYR 22 N 0.66 0.00 0.00 0.28 3.20 -0.36 0.17 116.97 120.92 1x4r h TYR 22 Ca 0.09 0.00 -0.03 0.00 3.14 0.00 0.00 58.73 61.93 1x4r h TYR 22 Cb 0.76 0.00 -0.00 0.00 1.54 0.00 0.00 36.73 39.03 1x4r h TYR 22 CO 0.04 0.00 -0.35 0.82 -1.64 0.00 0.00 178.16 177.03 1x4r h ILE 23 N 0.00 0.32 -0.83 1.81 2.04 -1.00 -3.38 117.51 116.47 1x4r h ILE 23 Ca 0.00 -1.30 -0.02 0.00 1.00 0.00 0.00 64.86 64.53 1x4r h ILE 23 Cb 0.05 0.67 -0.04 0.00 -0.74 0.00 0.00 36.82 36.76 1x4r h ILE 23 CO 0.00 0.11 0.43 0.28 0.00 0.00 0.00 178.15 178.97 1x4r h SER 24 N -1.00 1.05 -1.03 1.72 0.02 -1.38 -2.83 113.55 110.10 1x4r h SER 24 Ca -0.04 -0.10 0.34 0.00 -0.84 0.00 0.00 61.79 61.15 1x4r h SER 24 Cb 0.47 -0.27 -0.09 0.00 0.14 0.00 0.00 62.40 62.65 1x4r h SER 24 CO -0.03 0.86 0.68 1.07 -1.14 0.00 0.00 176.83 178.27 1x4r n THR 25 N -4.33 -0.15 -3.96 -2.27 5.66 0.56 -2.95 114.28 106.85 1x4r n THR 25 Ca 0.08 1.22 -0.31 0.00 -3.05 0.00 0.00 64.05 62.00 1x4r n THR 25 Cb 0.12 -2.01 -0.15 0.00 -1.55 0.00 0.00 70.33 66.74 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 -4.67 3.11 0.10 1.09 1.13 -1.07 -5.09 117.35 111.95 1x4r s TYR 26 Ca -0.05 -2.49 -0.18 0.00 -1.41 0.00 0.00 57.07 52.95 1x4r s TYR 26 Cb 0.21 -2.36 0.04 0.00 -1.10 0.00 0.00 41.96 38.75 1x4r s TYR 26 CO 0.58 -0.90 0.42 0.54 -2.51 0.00 0.00 175.55 173.68 1x4r s VAL 27 N 1.14 0.06 -0.04 -3.49 0.11 -1.15 -4.28 120.40 112.74 1x4r s VAL 27 Ca 0.05 -0.48 0.03 0.00 -2.93 0.00 0.00 61.98 58.65 1x4r s VAL 27 Cb -0.19 -1.08 0.00 0.00 -1.53 0.00 0.00 36.38 33.59 1x4r s VAL 27 CO -0.10 -0.27 -0.12 -0.70 -3.33 0.00 0.00 175.10 170.58 1x4r s GLU 28 N -3.29 1.36 -0.12 1.54 2.56 -0.35 -4.86 118.70 115.55 1x4r s GLU 28 Ca -0.00 -0.42 -0.01 0.00 0.00 0.00 0.00 54.97 54.54 1x4r s GLU 28 Cb 0.01 -1.21 0.03 0.00 2.00 0.00 0.00 34.13 34.96 1x4r s GLU 28 CO -0.08 0.14 -0.05 -1.58 -0.56 0.00 0.00 175.26 173.12 1x4r s TRP 29 N 0.25 1.35 0.15 5.30 0.52 -1.26 -1.82 118.94 123.43 1x4r s TRP 29 Ca -0.06 -0.72 0.10 0.00 0.02 0.00 0.00 56.10 55.44 1x4r s TRP 29 Cb -0.11 -1.16 -0.04 0.00 -1.15 0.00 0.00 33.47 31.01 1x4r s TRP 29 CO 0.02 -0.51 -0.22 -0.65 0.02 0.00 0.00 176.95 175.60 1x4r s GLN 30 N 1.75 1.33 -0.03 4.98 -0.21 -1.17 -2.15 119.66 124.15 1x4r s GLN 30 Ca 0.04 -1.36 0.07 0.00 0.02 0.00 0.00 55.36 54.13 1x4r s GLN 30 Cb -0.13 -1.61 -0.02 0.00 1.00 0.00 0.00 33.01 32.25 1x4r s GLN 30 CO -0.07 0.36 -0.26 1.52 -2.12 0.00 0.00 175.29 174.72 1x4r s TYR 31 N -1.50 2.37 -0.49 0.91 1.13 -0.62 -1.67 117.35 117.48 1x4r s TYR 31 Ca 0.14 -0.52 -0.20 0.00 -1.41 0.00 0.00 57.07 55.09 1x4r s TYR 31 Cb -0.08 -1.53 0.05 0.00 -1.10 0.00 0.00 41.96 39.29 1x4r s TYR 31 CO 0.07 -0.09 0.64 0.42 -2.51 0.00 0.00 175.55 174.08 1x4r s ILE 32 N -0.48 4.85 0.88 -3.49 1.09 0.11 -2.31 121.20 121.85 1x4r s ILE 32 Ca 0.06 -0.33 -0.12 0.00 -1.10 0.00 0.00 60.65 59.16 1x4r s ILE 32 Cb -0.11 -4.28 0.12 0.00 -1.06 0.00 0.00 42.46 37.13 1x4r s ILE 32 CO 0.00 -0.77 1.11 -0.62 -0.10 0.00 0.00 174.94 174.57 1x4r s ASP 33 N 2.53 3.71 0.00 3.58 2.15 0.72 -2.77 116.67 126.58 1x4r s ASP 33 Ca 0.17 1.17 0.00 0.00 0.43 0.00 0.00 52.55 54.32 1x4r s ASP 33 Cb -0.18 -1.82 0.00 0.00 -0.30 0.00 0.00 42.92 40.62 1x4r s ASP 33 CO 0.14 -2.45 0.35 0.29 -0.17 0.00 0.00 175.17 173.33 1x4r n LYS 34 N -3.73 0.00 -0.11 4.34 5.02 -1.26 -2.45 118.16 119.98 1x4r n LYS 34 Ca 0.07 0.35 0.08 0.00 -2.02 0.00 0.00 58.31 56.79 1x4r n LYS 34 Cb 0.57 -0.56 0.11 0.00 -0.02 0.00 0.00 35.03 35.13 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 -1.88 2.03 -4.12 4.39 2.85 -1.26 -5.03 115.26 112.24 1x4r n ASN 35 Ca 0.00 -2.82 -0.17 0.00 -0.11 0.00 0.00 54.58 51.47 1x4r n ASN 35 Cb 0.00 -0.35 -0.12 0.00 1.24 0.00 0.00 39.78 40.54 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 -2.33 0.92 -0.40 -1.44 1.09 -1.02 -5.12 121.20 112.90 1x4r s ILE 36 Ca 0.25 -1.10 0.02 0.00 -1.10 0.00 0.00 60.65 58.72 1x4r s ILE 36 Cb 0.22 -0.89 0.11 0.00 -1.06 0.00 0.00 42.46 40.84 1x4r s ILE 36 CO 0.02 -0.19 0.13 -0.89 -0.10 0.00 0.00 174.94 173.92 1x4r s THR 37 N -1.12 2.63 0.52 2.92 2.01 -1.26 0.26 115.64 121.59 1x4r s THR 37 Ca -0.03 -2.46 0.05 0.00 0.31 0.00 0.00 61.69 59.57 1x4r s THR 37 Cb -0.09 -2.87 0.02 0.00 0.01 0.00 0.00 72.50 69.57 1x4r s THR 37 CO 0.01 -0.66 0.34 -1.10 -0.69 0.00 0.00 174.62 172.52 1x4r s GLN 38 N 0.73 2.27 0.22 4.92 -0.21 -0.98 -4.97 119.66 121.65 1x4r s GLN 38 Ca 0.12 -2.00 0.09 0.00 0.02 0.00 0.00 55.36 53.58 1x4r s GLN 38 Cb -0.21 -2.06 -0.05 0.00 1.00 0.00 0.00 33.01 31.70 1x4r s GLN 38 CO -0.06 -0.51 -0.17 0.00 -2.12 0.00 0.00 175.29 172.43 1x4r s PHE 40 N -2.74 3.48 1.19 0.00 0.08 -0.92 -4.86 117.98 114.22 1x4r s PHE 40 Ca 0.24 1.06 -0.19 0.00 0.12 0.00 0.00 56.93 58.17 1x4r s PHE 40 Cb -0.03 -2.77 0.28 0.00 -0.57 0.00 0.00 43.02 39.94 1x4r s PHE 40 CO 0.09 -0.80 1.11 -0.51 -0.10 0.00 0.00 175.22 175.02 1x4r s ASP 41 N -4.24 1.00 0.32 1.36 1.01 -1.26 -4.68 116.67 110.19 1x4r s ASP 41 Ca 0.55 0.64 0.14 0.00 0.71 0.00 0.00 52.55 54.59 1x4r s ASP 41 Cb -0.11 -0.90 0.52 0.00 1.01 0.00 0.00 42.92 43.44 1x4r s ASP 41 CO 0.51 -4.07 1.68 0.07 0.21 0.00 0.00 175.17 173.57 1x4r h LYS 42 N -2.55 0.00 0.12 8.23 2.10 -1.99 0.97 116.57 123.46 1x4r h LYS 42 Ca -0.45 0.00 -0.19 0.00 -2.00 0.00 0.00 60.65 58.01 1x4r h LYS 42 Cb 1.29 0.00 0.02 0.00 -0.90 0.00 0.00 32.23 32.65 1x4r h LYS 42 CO 0.35 0.50 -0.80 0.00 -2.00 0.00 0.00 179.45 177.49 1x4r h MET 43 N 0.00 0.33 -0.12 0.07 -0.00 -2.02 -3.35 114.93 109.85 1x4r h MET 43 Ca -0.00 -0.52 -0.20 0.00 -0.00 0.00 0.00 59.70 58.97 1x4r h MET 43 Cb 0.97 0.19 0.00 0.00 -0.00 0.00 0.00 31.60 32.76 1x4r h MET 43 CO 0.06 1.23 -0.75 1.15 -0.00 0.00 0.00 176.91 178.60 1x4r h THR 44 N -0.30 1.33 -0.95 -0.10 2.02 -1.92 -3.16 112.91 109.83 1x4r h THR 44 Ca -0.13 -2.05 0.25 0.00 0.77 0.00 0.00 66.41 65.24 1x4r h THR 44 Cb 1.61 2.04 -0.17 0.00 -1.74 0.00 0.00 68.15 69.88 1x4r h THR 44 CO 0.15 0.63 0.02 -1.13 0.37 0.00 0.00 175.52 175.57 1x4r h ASN 45 N 0.41 -0.45 0.07 4.18 -1.24 -0.92 0.55 115.58 118.17 1x4r h ASN 45 Ca -0.04 0.26 -0.23 0.00 0.71 0.00 0.00 56.30 57.01 1x4r h ASN 45 Cb 1.35 0.46 0.01 0.00 0.73 0.00 0.00 38.32 40.87 1x4r h ASN 45 CO 0.14 -0.32 -0.86 0.00 -1.29 0.00 0.00 177.43 175.11 1x4r h MET 46 N 0.03 0.61 -0.30 6.67 -0.00 -1.70 -2.84 114.93 117.41 1x4r h MET 46 Ca 0.56 -0.56 0.09 0.00 -0.00 0.00 0.00 59.70 59.78 1x4r h MET 46 Cb 1.12 0.14 -0.01 0.00 -0.00 0.00 0.00 31.60 32.85 1x4r h MET 46 CO -0.87 1.18 0.56 0.87 -0.00 0.00 0.00 176.91 178.65 1x4r h LYS 47 N 0.39 0.00 0.00 -0.10 1.57 0.12 0.18 116.57 118.73 1x4r h LYS 47 Ca -0.07 0.00 -0.38 0.00 -1.87 0.00 0.00 60.65 58.33 1x4r h LYS 47 Cb 1.49 0.00 -0.06 0.00 0.08 0.00 0.00 32.23 33.74 1x4r h LYS 47 CO 0.16 0.00 -2.06 1.28 -0.57 0.00 0.00 179.45 178.26 1x4r n LEU 48 N -3.22 1.94 -0.23 2.94 4.77 -0.89 -4.13 117.00 118.17 1x4r n LEU 48 Ca 0.05 0.36 0.11 0.00 -0.03 0.00 0.00 56.01 56.50 1x4r n LEU 48 Cb 0.69 -0.88 0.39 0.00 -2.33 0.00 0.00 43.42 41.29 1x4r n LEU 48 CO 0.19 0.47 1.22 1.05 -1.33 0.00 0.00 177.39 178.99 1x4r h GLU 49 N -0.98 0.65 -0.65 3.23 -0.00 -1.04 -1.04 114.58 114.76 1x4r h GLU 49 Ca -0.57 -0.04 0.00 0.00 -0.00 0.00 0.00 59.36 58.75 1x4r h GLU 49 Cb 1.51 -0.15 -0.03 0.00 -0.00 0.00 0.00 28.75 30.08 1x4r h GLU 49 CO -0.34 0.43 0.41 -0.39 -0.00 0.00 0.00 179.01 179.13 1x4r h VAL 50 N 0.67 1.18 -0.15 -1.06 -1.51 -0.89 -0.13 116.25 114.36 1x4r h VAL 50 Ca 0.40 -0.35 -0.10 0.00 -1.23 0.00 0.00 66.70 65.42 1x4r h VAL 50 Cb 0.62 0.25 -0.01 0.00 -2.13 0.00 0.00 31.29 30.01 1x4r h VAL 50 CO -0.16 0.18 -0.34 0.00 -1.23 0.00 0.00 177.57 176.01 1x4r h ALA 51 N 1.22 1.14 -0.01 5.19 0.00 -1.37 0.10 119.26 125.54 1x4r h ALA 51 Ca 0.24 -0.37 -0.15 0.00 0.00 0.00 0.00 54.91 54.62 1x4r h ALA 51 Cb -0.07 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 1x4r h ALA 51 CO -0.05 0.56 -0.69 2.35 0.00 0.00 0.00 179.25 181.42 1x4r h TRP 52 N 0.26 0.05 0.02 0.00 7.01 -0.79 0.30 115.95 122.80 1x4r h TRP 52 Ca 0.03 -0.02 -0.26 0.00 2.11 0.00 0.00 58.89 60.75 1x4r h TRP 52 Cb 0.74 -0.01 -0.03 0.00 -2.10 0.00 0.00 29.16 27.75 1x4r h TRP 52 CO 0.02 0.71 -1.41 0.87 -2.79 0.00 0.00 178.44 175.84 1x4r h LYS 53 N 0.02 0.05 -0.05 2.65 1.79 -0.77 -3.27 116.57 116.99 1x4r h LYS 53 Ca -0.01 -0.09 0.00 0.00 -2.18 0.00 0.00 60.65 58.37 1x4r h LYS 53 Cb 1.22 0.03 0.00 0.00 -1.58 0.00 0.00 32.23 31.90 1x4r h LYS 53 CO 0.09 0.81 0.00 0.00 -1.08 0.00 0.00 179.45 179.28 1x4r n ALA 54 N -2.50 2.44 -3.33 3.86 0.00 0.34 -4.84 120.51 116.48 1x4r n ALA 54 Ca -0.11 0.00 -0.24 0.00 0.00 0.00 0.00 53.44 53.10 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 -0.47 -5.62 -1.99 0.00 5.02 -1.20 -4.97 118.16 108.93 1x4r n LYS 55 Ca 0.00 0.80 -0.29 0.00 -2.02 0.00 0.00 58.31 56.80 1x4r n LYS 55 Cb 0.01 -5.70 0.07 0.00 -0.02 0.00 0.00 35.03 29.39 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 -6.02 2.39 -0.16 1.97 -0.14 0.09 -5.02 119.74 112.86 1x4r s LYS 56 Ca 0.44 0.17 0.07 0.00 -1.36 0.00 0.00 55.97 55.28 1x4r s LYS 56 Cb -0.20 -2.04 -0.23 0.00 -1.68 0.00 0.00 37.83 33.68 1x4r s LYS 56 CO 0.54 -1.27 0.22 1.17 -0.76 0.00 0.00 175.35 175.25 1x4r n LYS 57 N -3.08 0.68 -3.55 1.68 3.00 -1.26 -4.78 118.16 110.85 1x4r n LYS 57 Ca 0.07 0.17 -0.14 0.00 -0.00 0.00 0.00 58.31 58.41 1x4r n LYS 57 Cb 0.59 -1.63 -0.06 0.00 0.00 0.00 0.00 35.03 33.93 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 -6.24 -0.51 -0.01 3.14 1.47 -1.26 -1.96 116.67 111.30 1x4r s ASP 58 Ca -0.17 0.56 0.05 0.00 1.18 0.00 0.00 52.55 54.16 1x4r s ASP 58 Cb 0.07 0.42 -0.01 0.00 -0.34 0.00 0.00 42.92 43.06 1x4r s ASP 58 CO 0.76 -0.47 -0.17 0.28 0.68 0.00 0.00 175.17 176.25 1x4r s THR 59 N -1.15 1.31 -0.09 2.11 -1.32 0.93 -4.93 115.64 112.51 1x4r s THR 59 Ca -0.06 -0.75 -0.15 0.00 -1.21 0.00 0.00 61.69 59.51 1x4r s THR 59 Cb -0.00 -1.10 -0.05 0.00 -1.51 0.00 0.00 72.50 69.84 1x4r s THR 59 CO 0.06 0.34 0.38 -0.69 -2.21 0.00 0.00 174.62 172.50 1x4r s VAL 60 N -0.44 5.18 0.02 5.08 1.01 -1.26 -0.15 120.40 129.84 1x4r s VAL 60 Ca 0.06 0.76 -0.01 0.00 0.00 0.00 0.00 61.98 62.80 1x4r s VAL 60 Cb -0.07 -3.71 -0.02 0.00 0.00 0.00 0.00 36.38 32.59 1x4r s VAL 60 CO -0.00 0.45 -0.01 0.68 0.00 0.00 0.00 175.10 176.21 1x4r s VAL 61 N -0.11 0.12 -0.54 2.92 -7.23 -0.34 -4.94 120.40 110.27 1x4r s VAL 61 Ca 0.22 -1.02 -0.28 0.00 -1.81 0.00 0.00 61.98 59.09 1x4r s VAL 61 Cb -0.15 -0.47 0.03 0.00 0.56 0.00 0.00 36.38 36.35 1x4r s VAL 61 CO 0.09 -0.56 1.12 -1.10 -0.31 0.00 0.00 175.10 174.34 1x4r s GLN 62 N -1.83 3.54 -0.15 4.82 1.11 -1.26 -0.65 119.66 125.24 1x4r s GLN 62 Ca -0.12 0.25 0.02 0.00 0.01 0.00 0.00 55.36 55.52 1x4r s GLN 62 Cb -0.07 -3.99 0.01 0.00 -1.01 0.00 0.00 33.01 27.95 1x4r s GLN 62 CO -0.02 -1.55 -0.21 0.42 0.01 0.00 0.00 175.29 173.94 1x4r s ILE 63 N 4.60 2.15 -1.54 1.08 1.01 0.24 -4.65 121.20 124.09 1x4r s ILE 63 Ca 0.42 -0.95 -0.01 0.00 0.00 0.00 0.00 60.65 60.11 1x4r s ILE 63 Cb -0.08 -1.87 0.00 0.00 0.01 0.00 0.00 42.46 40.52 1x4r s ILE 63 CO 0.26 0.54 0.11 1.41 0.00 0.00 0.00 174.94 177.27 1x4r n HIS 64 N 4.11 -1.06 -1.97 3.97 8.25 -1.26 -1.54 115.22 125.73 1x4r n HIS 64 Ca -0.20 0.10 -0.09 0.00 -0.26 0.00 0.00 57.72 57.26 1x4r n HIS 64 Cb 0.51 -3.73 -0.01 0.00 1.12 0.00 0.00 29.99 27.88 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 -1.63 -3.45 -3.75 0.41 5.03 -1.26 -5.01 115.26 105.60 1x4r n ASN 65 Ca -0.19 0.05 -0.12 0.00 0.87 0.00 0.00 54.58 55.18 1x4r n ASN 65 Cb 0.65 -2.50 -0.12 0.00 -1.02 0.00 0.00 39.78 36.79 1x4r n ASN 65 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1x4r s GLN 66 N -4.09 0.25 0.20 3.52 -2.07 -0.59 -5.13 119.66 111.75 1x4r s GLN 66 Ca 0.00 0.47 -0.32 0.00 -1.82 0.00 0.00 55.36 53.69 1x4r s GLN 66 Cb 0.00 -0.02 -0.11 0.00 -1.09 0.00 0.00 33.01 31.79 1x4r s GLN 66 CO 0.00 -0.11 1.64 -0.51 -1.32 0.00 0.00 175.29 174.99 1x4r s ASP 67 N 0.84 6.47 0.10 12.60 1.11 -1.26 -0.59 116.67 135.94 1x4r s ASP 67 Ca -0.06 2.76 0.06 0.00 0.18 0.00 0.00 52.55 55.49 1x4r s ASP 67 Cb -0.07 -2.60 -0.03 0.00 1.07 0.00 0.00 42.92 41.29 1x4r s ASP 67 CO -0.05 -0.90 -0.15 -0.36 1.18 0.00 0.00 175.17 174.89 1x4r s PHE 68 N 1.05 1.38 -0.38 4.23 0.40 0.18 -4.75 117.98 120.10 1x4r s PHE 68 Ca 0.72 -0.51 -0.10 0.00 -0.60 0.00 0.00 56.93 56.43 1x4r s PHE 68 Cb -0.47 -0.74 0.03 0.00 0.51 0.00 0.00 43.02 42.35 1x4r s PHE 68 CO 0.33 0.12 0.20 0.99 0.70 0.00 0.00 175.22 177.56 1x4r s THR 69 N -1.74 4.44 -0.40 0.64 2.01 0.69 -1.20 115.64 120.07 1x4r s THR 69 Ca 0.05 -0.96 -0.18 0.00 0.31 0.00 0.00 61.69 60.92 1x4r s THR 69 Cb -0.07 -3.51 0.01 0.00 0.01 0.00 0.00 72.50 68.94 1x4r s THR 69 CO 0.03 -0.26 0.48 -0.69 -0.69 0.00 0.00 174.62 173.49 1x4r s VAL 70 N 1.52 5.03 -0.32 3.82 1.01 0.79 -1.03 120.40 131.21 1x4r s VAL 70 Ca 0.01 -0.10 -0.22 0.00 0.00 0.00 0.00 61.98 61.67 1x4r s VAL 70 Cb -0.20 -4.04 -0.00 0.00 0.00 0.00 0.00 36.38 32.15 1x4r s VAL 70 CO 0.06 -0.39 0.72 -0.62 0.00 0.00 0.00 175.10 174.87 1x4r s ASP 71 N 1.83 6.56 0.11 3.32 2.15 -0.34 -0.05 116.67 130.26 1x4r s ASP 71 Ca 0.15 0.47 -0.14 0.00 0.43 0.00 0.00 52.55 53.46 1x4r s ASP 71 Cb -0.16 -2.37 -0.08 0.00 -0.30 0.00 0.00 42.92 40.00 1x4r s ASP 71 CO 0.14 -0.60 1.42 -0.07 -0.17 0.00 0.00 175.17 175.89 1x4r h LEU 72 N 9.42 0.85 -0.79 -1.34 3.38 -1.71 1.67 115.31 126.79 1x4r h LEU 72 Ca -0.25 -0.49 0.15 0.00 0.09 0.00 0.00 57.88 57.37 1x4r h LEU 72 Cb 1.10 -0.24 -0.15 0.00 0.09 0.00 0.00 40.66 41.47 1x4r h LEU 72 CO 0.86 1.17 -0.27 0.28 0.09 0.00 0.00 178.44 180.57 1x4r h SER 73 N 0.54 -0.99 0.00 -0.43 0.02 -1.86 -1.92 113.55 108.91 1x4r h SER 73 Ca 0.04 0.25 0.00 0.00 -0.84 0.00 0.00 61.79 61.24 1x4r h SER 73 Cb 0.96 0.57 0.00 0.00 0.14 0.00 0.00 62.40 64.08 1x4r h SER 73 CO 0.09 -0.28 -1.48 1.07 -1.14 0.00 0.00 176.83 175.08 1x4r n THR 74 N -5.50 0.00 -2.77 -2.27 5.66 -1.22 -5.02 114.28 103.16 1x4r n THR 74 Ca 0.09 -0.29 -0.10 0.00 -3.05 0.00 0.00 64.05 60.70 1x4r n THR 74 Cb 0.40 0.42 0.05 0.00 -1.55 0.00 0.00 70.33 69.65 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 -1.88 -3.21 -3.79 1.09 4.13 0.56 -4.91 115.26 107.25 1x4r n ASN 75 Ca -0.01 -0.41 -0.13 0.00 1.68 0.00 0.00 54.58 55.71 1x4r n ASN 75 Cb 0.41 -3.42 -0.14 0.00 -1.54 0.00 0.00 39.78 35.09 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 -3.23 -0.02 0.15 3.41 2.01 -0.51 -0.42 115.64 117.02 1x4r s THR 76 Ca 0.12 0.09 -0.09 0.00 0.31 0.00 0.00 61.69 62.12 1x4r s THR 76 Cb -0.02 -0.20 -0.06 0.00 0.01 0.00 0.00 72.50 72.23 1x4r s THR 76 CO 0.46 0.04 0.46 0.00 -0.69 0.00 0.00 174.62 174.89 1x4r s ALA 77 N 0.60 3.67 -0.04 7.40 0.00 0.19 -1.20 121.76 132.39 1x4r s ALA 77 Ca -0.04 -0.35 -0.13 0.00 0.00 0.00 0.00 51.96 51.43 1x4r s ALA 77 Cb -0.06 -2.32 0.02 0.00 0.00 0.00 0.00 23.12 20.76 1x4r s ALA 77 CO -0.03 0.56 0.30 0.99 0.00 0.00 0.00 175.76 177.58 1x4r s THR 78 N -1.59 0.04 0.04 0.00 2.01 -0.20 -1.06 115.64 114.88 1x4r s THR 78 Ca 0.40 -0.36 0.01 0.00 0.31 0.00 0.00 61.69 62.04 1x4r s THR 78 Cb -0.13 -0.56 -0.03 0.00 0.01 0.00 0.00 72.50 71.80 1x4r s THR 78 CO 0.21 -0.20 -0.05 0.00 -0.69 0.00 0.00 174.62 173.89 1x4r s ALA 79 N -0.93 0.41 -2.00 7.40 0.00 -0.89 -0.22 121.76 125.52 1x4r s ALA 79 Ca -0.10 -0.85 0.11 0.00 0.00 0.00 0.00 51.96 51.12 1x4r s ALA 79 Cb -0.05 0.15 0.67 0.00 0.00 0.00 0.00 23.12 23.90 1x4r s ALA 79 CO 0.03 -0.18 1.11 -0.35 0.00 0.00 0.00 175.76 176.37 1x4r n PRO 80 N 1.07 0.49 0.03 0.00 -0.04 -1.26 -2.57 135.00 132.71 1x4r n PRO 80 Ca -0.20 0.00 -0.16 0.00 -0.04 0.00 0.00 63.50 63.09 1x4r n PRO 80 Cb 0.57 -1.36 -0.14 0.00 -0.04 0.00 0.00 33.50 32.52 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 0.20 0.00 0.54 1.08 -1.95 -3.48 115.11 111.50 1x4r h GLN 81 Ca 0.00 -0.34 0.00 0.00 -1.45 0.00 0.00 58.65 56.86 1x4r h GLN 81 Cb 0.00 0.13 0.00 0.00 -0.05 0.00 0.00 27.48 27.56 1x4r h GLN 81 CO 0.00 1.01 0.00 0.41 -0.95 0.00 0.00 178.83 179.30 1x4r n GLY 82 N 1.74 1.17 2.97 3.46 0.00 -1.06 -5.15 105.19 108.31 1x4r n GLY 82 Ca -0.21 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.66 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 0.41 -0.00 1.61 1.11 -1.26 -5.04 119.66 116.49 1x4r s GLN 83 Ca 0.00 -0.28 -0.02 0.00 0.01 0.00 0.00 55.36 55.07 1x4r s GLN 83 Cb 0.00 -0.35 -0.00 0.00 -1.01 0.00 0.00 33.01 31.64 1x4r s GLN 83 CO 0.00 0.09 0.04 0.95 0.01 0.00 0.00 175.29 176.38 1x4r s THR 84 N -0.35 0.05 0.31 -0.19 -4.23 -1.26 -2.10 115.64 107.86 1x4r s THR 84 Ca -0.00 -0.38 0.04 0.00 -1.18 0.00 0.00 61.69 60.16 1x4r s THR 84 Cb -0.03 -0.18 -0.04 0.00 1.34 0.00 0.00 72.50 73.59 1x4r s THR 84 CO -0.00 -0.21 0.18 -0.36 -0.54 0.00 0.00 174.62 173.69 1x4r s PHE 85 N -0.64 1.60 -0.15 3.99 0.08 -0.23 -4.55 117.98 118.09 1x4r s PHE 85 Ca -0.07 -1.43 0.02 0.00 0.12 0.00 0.00 56.93 55.57 1x4r s PHE 85 Cb -0.04 -0.82 0.01 0.00 -0.57 0.00 0.00 43.02 41.60 1x4r s PHE 85 CO -0.00 -0.59 -0.21 0.99 -0.10 0.00 0.00 175.22 175.31 1x4r s THR 86 N -3.60 2.14 -0.09 0.64 2.01 -1.11 0.57 115.64 116.19 1x4r s THR 86 Ca 0.36 -0.95 -0.11 0.00 0.31 0.00 0.00 61.69 61.31 1x4r s THR 86 Cb 0.04 -1.87 -0.05 0.00 0.01 0.00 0.00 72.50 70.64 1x4r s THR 86 CO 0.19 0.54 0.26 0.68 -0.69 0.00 0.00 174.62 175.60 1x4r s VAL 87 N 0.87 5.31 -0.01 3.82 -7.23 0.44 0.07 120.40 123.67 1x4r s VAL 87 Ca -0.05 0.48 0.04 0.00 -1.81 0.00 0.00 61.98 60.64 1x4r s VAL 87 Cb -0.15 -3.55 -0.01 0.00 0.56 0.00 0.00 36.38 33.23 1x4r s VAL 87 CO -0.03 0.56 -0.14 0.00 -0.31 0.00 0.00 175.10 175.17 1x4r s GLN 88 N -0.72 1.20 -0.20 4.82 -2.07 -0.67 -4.68 119.66 117.35 1x4r s GLN 88 Ca 0.18 -0.51 -0.11 0.00 -1.82 0.00 0.00 55.36 53.10 1x4r s GLN 88 Cb -0.14 -1.15 -0.05 0.00 -1.09 0.00 0.00 33.01 30.59 1x4r s GLN 88 CO 0.07 0.30 0.16 0.50 -1.32 0.00 0.00 175.29 175.00 1x4r s ARG 89 N -0.29 4.20 -0.05 9.60 3.52 -1.26 -3.04 118.95 131.62 1x4r s ARG 89 Ca 0.05 -0.17 0.00 0.00 -0.13 0.00 0.00 55.73 55.48 1x4r s ARG 89 Cb -0.06 -3.43 0.02 0.00 -1.56 0.00 0.00 34.95 29.92 1x4r s ARG 89 CO -0.00 0.27 -0.03 -0.51 -0.81 0.00 0.00 175.30 174.22 1x4r s LEU 90 N 0.43 1.16 -0.26 -0.88 1.02 -0.75 -5.04 118.68 114.35 1x4r s LEU 90 Ca 0.09 -0.11 -0.26 0.00 0.02 0.00 0.00 54.13 53.87 1x4r s LEU 90 Cb -0.11 -0.42 0.00 0.00 0.02 0.00 0.00 46.19 45.68 1x4r s LEU 90 CO -0.01 -0.09 0.92 -0.69 0.02 0.00 0.00 176.35 176.50 1x4r s VAL 91 N 1.15 4.74 -1.11 -1.59 1.01 -1.26 -1.21 120.40 122.14 1x4r s VAL 91 Ca -0.07 1.65 -0.12 0.00 0.00 0.00 0.00 61.98 63.44 1x4r s VAL 91 Cb -0.14 -4.22 0.23 0.00 0.00 0.00 0.00 36.38 32.26 1x4r s VAL 91 CO -0.01 -0.19 1.18 -0.54 0.00 0.00 0.00 175.10 175.54 1x4r s LYS 92 N 3.08 4.08 -0.91 2.72 -0.14 -1.26 -4.94 119.74 122.37 1x4r s LYS 92 Ca 0.38 -2.88 -0.05 0.00 -1.36 0.00 0.00 55.97 52.07 1x4r s LYS 92 Cb -0.15 -4.73 0.23 0.00 -1.68 0.00 0.00 37.83 31.51 1x4r s LYS 92 CO 0.09 -1.44 0.82 0.00 -0.76 0.00 0.00 175.35 174.06 1x4r s ALA 93 N -0.03 4.28 -0.02 5.17 0.00 -1.26 -4.77 121.76 125.13 1x4r s ALA 93 Ca 0.33 -3.72 -0.17 0.00 0.00 0.00 0.00 51.96 48.40 1x4r s ALA 93 Cb -0.07 -3.07 -0.05 0.00 0.00 0.00 0.00 23.12 19.92 1x4r s ALA 93 CO -0.06 -2.17 0.49 0.45 0.00 0.00 0.00 175.76 174.47 1x4r s SER 94 N 0.57 6.85 0.00 0.00 0.15 -1.26 -4.97 113.70 115.05 1x4r s SER 94 Ca 0.26 1.02 0.00 0.00 0.70 0.00 0.00 55.95 57.93 1x4r s SER 94 Cb -0.10 -2.30 0.00 0.00 -1.71 0.00 0.00 66.02 61.91 1x4r s SER 94 CO -0.10 0.20 0.00 0.61 1.20 0.00 0.00 173.24 175.15 1x4r n GLY 95 N 2.27 -1.87 0.20 9.45 0.00 -1.26 -5.04 105.19 108.94 1x4r n GLY 95 Ca -0.10 0.84 -0.04 0.00 0.00 0.00 0.00 46.02 46.72 1x4r n GLY 95 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1x4r h PRO 96 N 0.00 0.29 -5.01 1.61 0.13 -2.07 -3.46 132.00 123.49 1x4r h PRO 96 Ca 0.00 -0.15 -0.52 0.00 -0.87 0.00 0.00 66.00 64.45 1x4r h PRO 96 Cb 0.00 0.00 -0.13 0.00 0.13 0.00 0.00 31.00 31.00 1x4r h PRO 96 CO 0.00 0.69 -0.52 -1.54 -0.23 0.00 0.00 178.00 176.40 1x4r s SER 97 N -6.88 2.47 0.01 1.44 1.04 -1.26 -5.10 113.70 105.42 1x4r s SER 97 Ca -0.05 -1.65 -0.02 0.00 0.48 0.00 0.00 55.95 54.71 1x4r s SER 97 Cb 0.13 0.46 -0.01 0.00 0.10 0.00 0.00 66.02 66.70 1x4r s SER 97 CO 0.79 -0.92 -0.04 -1.20 0.98 0.00 0.00 173.24 172.84 1x4r n SER 98 N -1.24 0.62 -0.92 7.02 7.64 -1.26 -5.21 113.62 120.27 1x4r n SER 98 Ca -0.03 0.09 0.12 0.00 1.01 0.00 0.00 58.87 60.06 1x4r n SER 98 Cb 0.65 -0.21 0.14 0.00 -1.01 0.00 0.00 64.21 63.77 1x4r n SER 98 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64