#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x4r n SER 2 N 0.00 0.33 -3.70 1.61 2.88 -1.26 -5.08 113.62 108.40 1x4r n SER 2 Ca 0.00 0.07 -0.11 0.00 -1.33 0.00 0.00 58.87 57.50 1x4r n SER 2 Cb 0.00 -0.08 -0.12 0.00 -0.75 0.00 0.00 64.21 63.26 1x4r n SER 2 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1x4r s SER 3 N -5.31 -0.27 0.00 -3.46 0.15 -1.26 -4.97 113.70 98.58 1x4r s SER 3 Ca 0.00 0.71 0.00 0.00 0.70 0.00 0.00 55.95 57.36 1x4r s SER 3 Cb 0.00 0.66 0.00 0.00 -1.71 0.00 0.00 66.02 64.97 1x4r s SER 3 CO 0.00 -0.19 0.00 0.61 1.20 0.00 0.00 173.24 174.86 1x4r n GLY 4 N 4.49 0.70 0.37 9.45 0.00 -1.26 -5.03 105.19 113.90 1x4r n GLY 4 Ca -0.21 -0.41 -0.12 0.00 0.00 0.00 0.00 46.02 45.29 1x4r n GLY 4 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1x4r h SER 5 N 0.00 -1.15 -3.28 1.61 0.02 -2.00 -3.35 113.55 105.40 1x4r h SER 5 Ca 0.00 0.16 -0.70 0.00 -0.84 0.00 0.00 61.79 60.41 1x4r h SER 5 Cb 0.00 0.47 -0.19 0.00 0.14 0.00 0.00 62.40 62.82 1x4r h SER 5 CO 0.00 -0.40 -0.07 -0.44 -1.14 0.00 0.00 176.83 174.78 1x4r s SER 6 N -4.88 6.20 -0.05 3.07 0.01 -1.26 -4.84 113.70 111.94 1x4r s SER 6 Ca -0.15 -1.03 -0.01 0.00 1.31 0.00 0.00 55.95 56.07 1x4r s SER 6 Cb 0.10 -2.26 -0.03 0.00 0.21 0.00 0.00 66.02 64.04 1x4r s SER 6 CO 0.65 -0.81 -0.06 0.61 0.41 0.00 0.00 173.24 174.04 1x4r n GLY 7 N 5.18 -0.08 3.64 3.44 0.00 -1.26 -5.09 105.19 111.03 1x4r n GLY 7 Ca -0.08 -0.03 -0.04 0.00 0.00 0.00 0.00 46.02 45.87 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 -2.10 0.33 -0.29 1.61 -2.85 -1.26 -5.16 119.74 110.03 1x4r s LYS 8 Ca -0.07 0.49 -0.04 0.00 -1.00 0.00 0.00 55.97 55.34 1x4r s LYS 8 Cb 0.02 0.11 0.16 0.00 -2.06 0.00 0.00 37.83 36.06 1x4r s LYS 8 CO 0.11 -0.06 0.57 -1.54 0.10 0.00 0.00 175.35 174.54 1x4r s SER 9 N 0.78 -1.04 0.03 0.03 1.04 -1.26 -5.07 113.70 108.21 1x4r s SER 9 Ca -0.03 1.02 -0.29 0.00 0.48 0.00 0.00 55.95 57.13 1x4r s SER 9 Cb -0.04 2.03 -0.16 0.00 0.10 0.00 0.00 66.02 67.95 1x4r s SER 9 CO -0.12 -0.25 1.23 0.40 0.98 0.00 0.00 173.24 175.48 1x4r h ILE 10 N 6.03 0.00 -3.98 -1.02 1.08 -2.03 -3.47 117.51 114.12 1x4r h ILE 10 Ca -0.21 -0.19 -0.21 0.00 -0.39 0.00 0.00 64.86 63.86 1x4r h ILE 10 Cb 1.14 0.00 -0.15 0.00 -3.07 0.00 0.00 36.82 34.74 1x4r h ILE 10 CO 0.20 0.00 -0.68 -0.60 -0.69 0.00 0.00 178.15 176.39 1x4r s ARG 11 N -4.97 0.88 -0.55 2.37 3.52 -1.26 -5.05 118.95 113.89 1x4r s ARG 11 Ca -0.15 -1.38 -0.02 0.00 -0.13 0.00 0.00 55.73 54.05 1x4r s ARG 11 Cb 0.02 -0.07 0.37 0.00 -1.56 0.00 0.00 34.95 33.71 1x4r s ARG 11 CO 0.45 -0.10 2.03 1.28 -0.81 0.00 0.00 175.30 178.15 1x4r n LEU 12 N -0.07 7.29 -3.67 -0.88 4.77 -1.26 -4.70 117.00 118.47 1x4r n LEU 12 Ca -0.10 -3.95 -0.28 0.00 -0.03 0.00 0.00 56.01 51.65 1x4r n LEU 12 Cb 0.62 -1.01 -0.11 0.00 -2.33 0.00 0.00 43.42 40.59 1x4r n LEU 12 CO 0.31 1.38 -0.17 0.00 -1.33 0.00 0.00 177.39 177.58 1x4r s ALA 13 N -3.14 2.69 0.01 -1.18 0.00 -1.26 -4.95 121.76 113.93 1x4r s ALA 13 Ca 0.53 -3.17 -0.29 0.00 0.00 0.00 0.00 51.96 49.03 1x4r s ALA 13 Cb 0.42 -1.91 0.10 0.00 0.00 0.00 0.00 23.12 21.73 1x4r s ALA 13 CO -0.01 -2.04 1.08 0.21 0.00 0.00 0.00 175.76 175.00 1x4r s LYS 14 N -0.70 0.73 0.42 0.00 2.20 -1.26 -5.01 119.74 116.12 1x4r s LYS 14 Ca 0.28 -0.36 0.24 0.00 -0.36 0.00 0.00 55.97 55.77 1x4r s LYS 14 Cb -0.02 0.28 1.27 0.00 -1.51 0.00 0.00 37.83 37.84 1x4r s LYS 14 CO -0.17 -0.33 1.70 0.93 -0.36 0.00 0.00 175.35 177.12 1x4r h GLU 15 N 2.00 0.22 -1.90 4.03 4.39 -2.00 0.17 114.58 121.49 1x4r h GLU 15 Ca -0.23 -0.01 0.56 0.00 0.34 0.00 0.00 59.36 60.02 1x4r h GLU 15 Cb 1.21 -0.05 -0.09 0.00 -0.10 0.00 0.00 28.75 29.73 1x4r h GLU 15 CO 0.27 0.15 1.36 0.87 -1.16 0.00 0.00 179.01 180.50 1x4r h LYS 16 N 0.23 0.00 -0.88 2.33 1.79 -1.99 0.59 116.57 118.64 1x4r h LYS 16 Ca 0.71 -0.00 0.36 0.00 -2.18 0.00 0.00 60.65 59.54 1x4r h LYS 16 Cb 2.04 -0.00 -0.15 0.00 -1.58 0.00 0.00 32.23 32.54 1x4r h LYS 16 CO -0.36 0.00 0.49 -0.85 -1.08 0.00 0.00 179.45 177.65 1x4r n GLU 17 N -4.03 -0.05 -0.31 3.15 -0.00 0.59 0.69 120.64 120.67 1x4r n GLU 17 Ca 0.44 1.16 0.11 0.00 -0.00 0.00 0.00 57.16 58.87 1x4r n GLU 17 Cb 1.96 -2.11 0.24 0.00 -0.00 0.00 0.00 31.44 31.53 1x4r n GLU 17 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.13 178.16 1x4r h SER 18 N 0.00 -0.42 -0.98 -1.84 0.87 -1.13 0.13 113.55 110.17 1x4r h SER 18 Ca 0.73 0.25 0.18 0.00 -1.23 0.00 0.00 61.79 61.72 1x4r h SER 18 Cb 1.96 0.43 -0.18 0.00 -0.44 0.00 0.00 62.40 64.18 1x4r h SER 18 CO -0.63 -0.28 -0.29 1.67 -0.53 0.00 0.00 176.83 176.76 1x4r n GLN 19 N -5.43 -0.14 -0.26 2.24 -0.06 0.22 0.03 117.38 113.97 1x4r n GLN 19 Ca 0.20 1.53 -0.02 0.00 -2.00 0.00 0.00 57.00 56.71 1x4r n GLN 19 Cb 0.65 -2.28 0.05 0.00 -4.06 0.00 0.00 30.24 24.60 1x4r n GLN 19 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1x4r h ALA 20 N 1.77 0.20 -0.24 1.69 0.00 -0.91 0.11 119.26 121.88 1x4r h ALA 20 Ca 0.43 0.24 -0.17 0.00 0.00 0.00 0.00 54.91 55.40 1x4r h ALA 20 Cb 0.68 0.76 -0.00 0.00 0.00 0.00 0.00 17.79 19.22 1x4r h ALA 20 CO -1.00 -0.57 -0.55 0.22 0.00 0.00 0.00 179.25 177.36 1x4r h ASP 21 N -0.07 0.81 -0.93 0.00 3.58 -0.50 -0.89 116.42 118.42 1x4r h ASP 21 Ca 0.31 -0.43 0.24 0.00 0.42 0.00 0.00 57.03 57.57 1x4r h ASP 21 Cb 0.57 -0.23 -0.06 0.00 1.72 0.00 0.00 39.33 41.33 1x4r h ASP 21 CO -0.79 1.19 0.64 0.22 -2.88 0.00 0.00 179.24 177.62 1x4r h TYR 22 N 0.56 0.29 0.00 0.28 5.03 0.18 0.27 116.97 123.58 1x4r h TYR 22 Ca 0.01 0.01 -0.18 0.00 2.58 0.00 0.00 58.73 61.16 1x4r h TYR 22 Cb 1.12 -0.09 -0.03 0.00 1.55 0.00 0.00 36.73 39.29 1x4r h TYR 22 CO 0.06 0.06 -1.32 -0.89 -1.32 0.00 0.00 178.16 174.75 1x4r n ILE 23 N -4.40 1.49 -0.31 1.81 5.41 -0.56 -4.42 119.36 118.38 1x4r n ILE 23 Ca 0.20 -0.01 0.12 0.00 1.00 0.00 0.00 62.75 64.06 1x4r n ILE 23 Cb 0.86 -2.17 0.30 0.00 -0.71 0.00 0.00 39.64 37.92 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 -1.00 0.39 -1.12 4.38 0.02 -0.95 -0.69 113.55 114.58 1x4r h SER 24 Ca -0.27 0.14 0.36 0.00 -0.84 0.00 0.00 61.79 61.18 1x4r h SER 24 Cb 1.10 0.10 -0.08 0.00 0.14 0.00 0.00 62.40 63.66 1x4r h SER 24 CO -0.16 0.05 0.76 1.07 -1.14 0.00 0.00 176.83 177.41 1x4r n THR 25 N -5.00 -0.11 -3.93 -2.27 5.66 0.94 -3.07 114.28 106.51 1x4r n THR 25 Ca 0.21 1.16 -0.30 0.00 -3.05 0.00 0.00 64.05 62.07 1x4r n THR 25 Cb 0.62 -1.92 -0.15 0.00 -1.55 0.00 0.00 70.33 67.33 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 -4.56 2.63 -0.07 1.09 -0.85 -0.26 -5.10 117.35 110.22 1x4r s TYR 26 Ca -0.04 -2.06 -0.21 0.00 -0.52 0.00 0.00 57.07 54.23 1x4r s TYR 26 Cb 0.20 -1.93 0.05 0.00 0.38 0.00 0.00 41.96 40.66 1x4r s TYR 26 CO 0.59 -0.84 0.48 0.54 -1.52 0.00 0.00 175.55 174.80 1x4r s VAL 27 N 1.31 0.02 -0.09 -3.49 0.11 -1.17 -3.73 120.40 113.35 1x4r s VAL 27 Ca 0.01 -0.20 0.02 0.00 -2.93 0.00 0.00 61.98 58.88 1x4r s VAL 27 Cb -0.19 -0.76 0.01 0.00 -1.53 0.00 0.00 36.38 33.91 1x4r s VAL 27 CO -0.10 -0.11 -0.13 -0.70 -3.33 0.00 0.00 175.10 170.73 1x4r s GLU 28 N -0.87 1.94 -0.21 1.54 2.56 -0.75 -4.99 118.70 117.92 1x4r s GLU 28 Ca -0.09 -0.47 0.02 0.00 0.00 0.00 0.00 54.97 54.42 1x4r s GLU 28 Cb -0.03 -1.65 0.04 0.00 2.00 0.00 0.00 34.13 34.49 1x4r s GLU 28 CO 0.05 -0.04 -0.15 -1.58 -0.56 0.00 0.00 175.26 172.99 1x4r s TRP 29 N 0.90 2.87 0.15 5.30 0.52 -1.26 -2.10 118.94 125.32 1x4r s TRP 29 Ca -0.09 -1.88 0.10 0.00 0.02 0.00 0.00 56.10 54.25 1x4r s TRP 29 Cb -0.15 -1.86 -0.04 0.00 -1.15 0.00 0.00 33.47 30.27 1x4r s TRP 29 CO 0.01 -0.82 -0.24 -0.65 0.02 0.00 0.00 176.95 175.27 1x4r s GLN 30 N 1.25 1.36 0.01 4.98 -0.21 -1.17 -2.42 119.66 123.46 1x4r s GLN 30 Ca -0.01 -1.37 0.08 0.00 0.02 0.00 0.00 55.36 54.07 1x4r s GLN 30 Cb -0.16 -1.70 -0.02 0.00 1.00 0.00 0.00 33.01 32.13 1x4r s GLN 30 CO -0.09 0.38 -0.25 1.52 -2.12 0.00 0.00 175.29 174.73 1x4r s TYR 31 N -1.41 2.24 -0.45 0.91 1.13 -0.51 -1.38 117.35 117.88 1x4r s TYR 31 Ca 0.15 -0.41 -0.18 0.00 -1.41 0.00 0.00 57.07 55.21 1x4r s TYR 31 Cb -0.09 -1.39 0.04 0.00 -1.10 0.00 0.00 41.96 39.42 1x4r s TYR 31 CO 0.07 0.05 0.52 0.42 -2.51 0.00 0.00 175.55 174.10 1x4r s ILE 32 N -0.70 4.99 0.87 -3.49 1.09 0.13 -2.21 121.20 121.88 1x4r s ILE 32 Ca 0.10 -0.36 -0.12 0.00 -1.10 0.00 0.00 60.65 59.18 1x4r s ILE 32 Cb -0.10 -4.15 0.12 0.00 -1.06 0.00 0.00 42.46 37.27 1x4r s ILE 32 CO 0.01 -0.57 1.12 -0.62 -0.10 0.00 0.00 174.94 174.77 1x4r s ASP 33 N 2.14 3.80 0.00 3.58 2.15 0.72 -2.95 116.67 126.12 1x4r s ASP 33 Ca 0.14 1.13 0.00 0.00 0.43 0.00 0.00 52.55 54.26 1x4r s ASP 33 Cb -0.18 -1.78 0.00 0.00 -0.30 0.00 0.00 42.92 40.67 1x4r s ASP 33 CO 0.14 -2.38 0.37 0.29 -0.17 0.00 0.00 175.17 173.41 1x4r n LYS 34 N -3.68 0.00 -0.14 4.34 5.02 -1.26 -2.37 118.16 120.07 1x4r n LYS 34 Ca 0.07 0.37 0.07 0.00 -2.02 0.00 0.00 58.31 56.80 1x4r n LYS 34 Cb 0.58 -0.57 0.10 0.00 -0.02 0.00 0.00 35.03 35.12 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 -2.13 1.86 -4.18 4.39 5.15 -1.26 -5.04 115.26 114.05 1x4r n ASN 35 Ca 0.00 -2.78 -0.15 0.00 -0.60 0.00 0.00 54.58 51.05 1x4r n ASN 35 Cb 0.00 -0.35 -0.11 0.00 -0.53 0.00 0.00 39.78 38.79 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 -2.18 1.00 -0.36 -1.44 1.09 -1.00 -5.12 121.20 113.19 1x4r s ILE 36 Ca 0.23 -1.59 0.03 0.00 -1.10 0.00 0.00 60.65 58.23 1x4r s ILE 36 Cb 0.21 -1.32 0.10 0.00 -1.06 0.00 0.00 42.46 40.39 1x4r s ILE 36 CO 0.02 -0.49 0.09 -0.89 -0.10 0.00 0.00 174.94 173.57 1x4r s THR 37 N -2.21 2.04 0.52 2.92 2.01 -1.26 0.26 115.64 119.91 1x4r s THR 37 Ca 0.04 -2.30 0.05 0.00 0.31 0.00 0.00 61.69 59.79 1x4r s THR 37 Cb -0.04 -2.50 0.02 0.00 0.01 0.00 0.00 72.50 69.98 1x4r s THR 37 CO 0.01 -0.65 0.29 -1.10 -0.69 0.00 0.00 174.62 172.48 1x4r s GLN 38 N 0.88 2.25 0.18 4.92 -1.52 -0.94 -4.97 119.66 120.46 1x4r s GLN 38 Ca 0.12 -2.07 0.08 0.00 -1.95 0.00 0.00 55.36 51.53 1x4r s GLN 38 Cb -0.20 -1.97 -0.04 0.00 -0.22 0.00 0.00 33.01 30.58 1x4r s GLN 38 CO -0.10 -0.50 -0.15 0.00 -0.25 0.00 0.00 175.29 174.29 1x4r s PHE 40 N -2.58 2.93 0.96 0.00 0.08 -1.02 -4.88 117.98 113.46 1x4r s PHE 40 Ca 0.18 0.88 -0.16 0.00 0.12 0.00 0.00 56.93 57.95 1x4r s PHE 40 Cb -0.03 -3.34 0.22 0.00 -0.57 0.00 0.00 43.02 39.30 1x4r s PHE 40 CO 0.06 -1.77 1.26 -0.25 -0.10 0.00 0.00 175.22 174.42 1x4r n ASP 41 N -3.36 -0.07 0.13 1.36 8.00 -1.26 -4.72 116.55 116.64 1x4r n ASP 41 Ca 0.07 -1.44 -0.01 0.00 0.71 0.00 0.00 54.79 54.12 1x4r n ASP 41 Cb 0.59 -0.98 0.20 0.00 -0.02 0.00 0.00 41.12 40.92 1x4r n ASP 41 CO 0.00 0.00 0.00 0.07 -0.39 0.00 0.00 177.20 176.88 1x4r h LYS 42 N 0.00 0.07 -0.02 -1.24 2.10 -1.98 0.36 116.57 115.85 1x4r h LYS 42 Ca -0.41 -0.04 -0.13 0.00 -2.00 0.00 0.00 60.65 58.06 1x4r h LYS 42 Cb 1.15 0.00 0.01 0.00 -0.90 0.00 0.00 32.23 32.49 1x4r h LYS 42 CO 0.29 0.60 -0.49 0.52 -2.00 0.00 0.00 179.45 178.37 1x4r h MET 43 N 0.06 0.37 0.03 0.07 2.86 -2.02 -3.33 114.93 112.97 1x4r h MET 43 Ca -0.00 -0.37 -0.25 0.00 -2.06 0.00 0.00 59.70 57.02 1x4r h MET 43 Cb 0.98 0.10 0.01 0.00 0.06 0.00 0.00 31.60 32.75 1x4r h MET 43 CO 0.07 1.04 -1.04 1.15 1.06 0.00 0.00 176.91 179.19 1x4r h THR 44 N -0.16 1.35 -0.94 2.22 2.02 -1.92 -3.23 112.91 112.25 1x4r h THR 44 Ca -0.05 -2.43 0.26 0.00 0.77 0.00 0.00 66.41 64.96 1x4r h THR 44 Cb 1.19 2.48 -0.17 0.00 -1.74 0.00 0.00 68.15 69.92 1x4r h THR 44 CO 0.10 0.73 0.09 -1.13 0.37 0.00 0.00 175.52 175.68 1x4r h ASN 45 N 0.28 -0.33 -0.08 4.18 -0.73 -0.39 0.57 115.58 119.07 1x4r h ASN 45 Ca -0.12 0.25 -0.21 0.00 1.87 0.00 0.00 56.30 58.10 1x4r h ASN 45 Cb 1.69 0.42 0.01 0.00 0.27 0.00 0.00 38.32 40.71 1x4r h ASN 45 CO 0.19 -0.30 -0.73 0.00 -0.37 0.00 0.00 177.43 176.22 1x4r h MET 46 N 0.06 0.72 -0.89 6.67 -0.00 -1.66 -2.91 114.93 116.92 1x4r h MET 46 Ca 0.58 -0.56 0.26 0.00 -0.00 0.00 0.00 59.70 59.98 1x4r h MET 46 Cb 1.21 0.11 -0.04 0.00 -0.00 0.00 0.00 31.60 32.88 1x4r h MET 46 CO -0.83 1.18 0.66 0.87 -0.00 0.00 0.00 176.91 178.78 1x4r h LYS 47 N 0.51 0.00 0.00 -0.10 1.57 0.11 0.17 116.57 118.83 1x4r h LYS 47 Ca -0.04 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.73 1x4r h LYS 47 Cb 1.34 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.65 1x4r h LYS 47 CO 0.15 0.00 -0.28 -0.07 -0.57 0.00 0.00 179.45 178.68 1x4r h LEU 48 N 0.00 0.00 -0.64 2.94 3.38 -1.30 -3.31 115.31 116.37 1x4r h LEU 48 Ca 0.42 -0.06 0.14 0.00 0.09 0.00 0.00 57.88 58.47 1x4r h LEU 48 Cb 1.74 0.00 -0.11 0.00 0.09 0.00 0.00 40.66 42.38 1x4r h LEU 48 CO -0.00 0.68 -0.01 1.05 0.09 0.00 0.00 178.44 180.24 1x4r h GLU 49 N -1.00 0.11 -0.69 1.13 4.11 -1.25 -0.03 114.58 116.96 1x4r h GLU 49 Ca -0.01 -0.01 0.15 0.00 0.07 0.00 0.00 59.36 59.56 1x4r h GLU 49 Cb 0.32 -0.02 -0.11 0.00 0.50 0.00 0.00 28.75 29.44 1x4r h GLU 49 CO -0.01 0.07 0.10 -0.39 0.07 0.00 0.00 179.01 178.85 1x4r h VAL 50 N 0.11 0.50 -0.41 -1.06 -1.51 -0.85 0.43 116.25 113.46 1x4r h VAL 50 Ca 0.34 -0.07 -0.07 0.00 -1.23 0.00 0.00 66.70 65.67 1x4r h VAL 50 Cb 0.55 0.28 -0.02 0.00 -2.13 0.00 0.00 31.29 29.98 1x4r h VAL 50 CO -0.56 0.04 -0.05 0.00 -1.23 0.00 0.00 177.57 175.77 1x4r h ALA 51 N 1.59 1.15 -0.01 5.19 0.00 -1.13 0.19 119.26 126.24 1x4r h ALA 51 Ca 0.38 -0.27 -0.14 0.00 0.00 0.00 0.00 54.91 54.88 1x4r h ALA 51 Cb 0.63 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.23 1x4r h ALA 51 CO -0.52 0.54 -0.63 2.35 0.00 0.00 0.00 179.25 180.99 1x4r h TRP 52 N 0.64 0.06 0.10 0.00 7.01 0.15 0.16 115.95 124.07 1x4r h TRP 52 Ca 0.12 -0.02 -0.28 0.00 2.11 0.00 0.00 58.89 60.82 1x4r h TRP 52 Cb 0.47 -0.01 -0.01 0.00 -2.10 0.00 0.00 29.16 27.51 1x4r h TRP 52 CO 0.02 0.66 -1.37 0.87 -2.79 0.00 0.00 178.44 175.83 1x4r h LYS 53 N 0.03 0.22 0.00 2.65 1.79 0.11 -3.23 116.57 118.14 1x4r h LYS 53 Ca -0.01 -0.38 0.00 0.00 -2.18 0.00 0.00 60.65 58.09 1x4r h LYS 53 Cb 1.12 0.14 0.00 0.00 -1.58 0.00 0.00 32.23 31.91 1x4r h LYS 53 CO 0.08 1.11 0.00 0.00 -1.08 0.00 0.00 179.45 179.57 1x4r n ALA 54 N -2.57 2.36 -2.97 3.86 0.00 0.62 -4.83 120.51 116.97 1x4r n ALA 54 Ca -0.12 -0.04 -0.20 0.00 0.00 0.00 0.00 53.44 53.09 1x4r n ALA 54 Cb 1.03 -1.09 0.04 0.00 0.00 0.00 0.00 19.45 19.42 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 -0.61 -4.56 -1.98 0.00 5.02 -1.18 -4.99 118.16 109.86 1x4r n LYS 55 Ca 0.04 0.80 -0.29 0.00 -2.02 0.00 0.00 58.31 56.84 1x4r n LYS 55 Cb 0.02 -5.44 0.05 0.00 -0.02 0.00 0.00 35.03 29.64 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 -5.61 2.65 -0.19 1.97 -0.14 0.55 -5.02 119.74 113.95 1x4r s LYS 56 Ca 0.29 0.29 0.14 0.00 -1.36 0.00 0.00 55.97 55.33 1x4r s LYS 56 Cb -0.13 -2.05 -0.24 0.00 -1.68 0.00 0.00 37.83 33.74 1x4r s LYS 56 CO 0.36 -1.11 0.09 1.63 -0.76 0.00 0.00 175.35 175.56 1x4r n LYS 57 N -3.00 0.68 -3.59 1.68 4.76 -1.26 -4.61 118.16 112.82 1x4r n LYS 57 Ca 0.07 0.05 -0.14 0.00 -2.87 0.00 0.00 58.31 55.42 1x4r n LYS 57 Cb 0.58 -1.55 -0.06 0.00 -1.84 0.00 0.00 35.03 32.16 1x4r n LYS 57 CO 0.00 0.00 0.00 0.16 -1.37 0.00 0.00 177.40 176.19 1x4r s ASP 58 N -5.75 -0.62 -0.06 4.39 -4.77 -1.26 -0.74 116.67 107.86 1x4r s ASP 58 Ca -0.14 0.96 0.03 0.00 -3.30 0.00 0.00 52.55 50.10 1x4r s ASP 58 Cb 0.07 0.89 0.01 0.00 -1.09 0.00 0.00 42.92 42.80 1x4r s ASP 58 CO 0.79 -0.37 -0.13 0.28 0.70 0.00 0.00 175.17 176.43 1x4r s THR 59 N -0.40 1.18 0.18 2.11 -1.32 0.92 -4.92 115.64 113.38 1x4r s THR 59 Ca -0.04 -0.53 -0.29 0.00 -1.21 0.00 0.00 61.69 59.63 1x4r s THR 59 Cb -0.03 -1.05 -0.08 0.00 -1.51 0.00 0.00 72.50 69.83 1x4r s THR 59 CO 0.03 0.36 0.90 -0.69 -2.21 0.00 0.00 174.62 173.01 1x4r s VAL 60 N 0.45 4.29 0.03 5.08 1.01 -1.26 -0.62 120.40 129.39 1x4r s VAL 60 Ca -0.11 1.97 -0.09 0.00 0.00 0.00 0.00 61.98 63.76 1x4r s VAL 60 Cb -0.14 -4.27 0.00 0.00 0.00 0.00 0.00 36.38 31.97 1x4r s VAL 60 CO 0.03 0.45 0.17 0.68 0.00 0.00 0.00 175.10 176.43 1x4r s VAL 61 N -0.77 0.11 -0.56 2.92 -7.23 0.17 -4.95 120.40 110.08 1x4r s VAL 61 Ca 0.41 -0.87 -0.25 0.00 -1.81 0.00 0.00 61.98 59.47 1x4r s VAL 61 Cb -0.24 -0.80 0.04 0.00 0.56 0.00 0.00 36.38 35.94 1x4r s VAL 61 CO 0.30 -0.48 1.01 -1.10 -0.31 0.00 0.00 175.10 174.52 1x4r s GLN 62 N -2.27 3.37 -0.14 4.82 1.11 -1.26 -0.01 119.66 125.27 1x4r s GLN 62 Ca -0.07 -0.15 0.02 0.00 0.01 0.00 0.00 55.36 55.16 1x4r s GLN 62 Cb -0.03 -4.05 0.01 0.00 -1.01 0.00 0.00 33.01 27.93 1x4r s GLN 62 CO -0.02 -1.56 -0.21 0.42 0.01 0.00 0.00 175.29 173.93 1x4r s ILE 63 N 4.23 2.19 -1.57 1.08 1.01 0.20 -4.64 121.20 123.71 1x4r s ILE 63 Ca 0.33 -0.94 -0.00 0.00 0.00 0.00 0.00 60.65 60.04 1x4r s ILE 63 Cb -0.11 -1.88 0.00 0.00 0.01 0.00 0.00 42.46 40.47 1x4r s ILE 63 CO 0.20 0.54 0.06 1.41 0.00 0.00 0.00 174.94 177.15 1x4r n HIS 64 N 4.01 -0.98 -1.99 3.97 8.25 -1.26 -1.51 115.22 125.71 1x4r n HIS 64 Ca -0.20 0.05 -0.10 0.00 -0.26 0.00 0.00 57.72 57.22 1x4r n HIS 64 Cb 0.52 -3.70 -0.01 0.00 1.12 0.00 0.00 29.99 27.91 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 -1.61 -3.45 -3.76 0.41 3.02 -1.26 -5.01 115.26 103.60 1x4r n ASN 65 Ca -0.21 0.04 -0.12 0.00 -0.03 0.00 0.00 54.58 54.26 1x4r n ASN 65 Cb 0.66 -2.52 -0.12 0.00 -0.61 0.00 0.00 39.78 37.19 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 -4.13 0.26 0.17 3.52 -2.07 -0.57 -5.13 119.66 111.71 1x4r s GLN 66 Ca 0.00 0.44 -0.32 0.00 -1.82 0.00 0.00 55.36 53.66 1x4r s GLN 66 Cb 0.00 0.03 -0.11 0.00 -1.09 0.00 0.00 33.01 31.84 1x4r s GLN 66 CO 0.00 -0.09 1.68 0.16 -1.32 0.00 0.00 175.29 175.72 1x4r s ASP 67 N 0.65 6.47 0.13 12.60 1.47 -1.26 -0.63 116.67 136.10 1x4r s ASP 67 Ca -0.04 2.74 0.06 0.00 1.18 0.00 0.00 52.55 56.49 1x4r s ASP 67 Cb -0.06 -2.59 -0.04 0.00 -0.34 0.00 0.00 42.92 39.90 1x4r s ASP 67 CO -0.04 -0.92 -0.14 -0.36 0.68 0.00 0.00 175.17 174.39 1x4r s PHE 68 N 1.46 1.43 -0.39 2.11 0.40 0.99 -4.74 117.98 119.23 1x4r s PHE 68 Ca 0.74 -0.56 -0.09 0.00 -0.60 0.00 0.00 56.93 56.42 1x4r s PHE 68 Cb -0.47 -0.74 0.06 0.00 0.51 0.00 0.00 43.02 42.38 1x4r s PHE 68 CO 0.32 0.16 0.21 0.99 0.70 0.00 0.00 175.22 177.60 1x4r s THR 69 N -2.20 4.16 -0.54 0.64 2.01 0.16 -0.65 115.64 119.21 1x4r s THR 69 Ca 0.10 -1.26 -0.21 0.00 0.31 0.00 0.00 61.69 60.63 1x4r s THR 69 Cb -0.05 -3.47 0.06 0.00 0.01 0.00 0.00 72.50 69.05 1x4r s THR 69 CO 0.03 -0.38 0.79 -0.69 -0.69 0.00 0.00 174.62 173.67 1x4r s VAL 70 N 1.43 4.63 -0.32 3.82 1.01 0.21 -1.29 120.40 129.90 1x4r s VAL 70 Ca 0.02 -0.21 -0.28 0.00 0.00 0.00 0.00 61.98 61.51 1x4r s VAL 70 Cb -0.21 -4.44 0.01 0.00 0.00 0.00 0.00 36.38 31.74 1x4r s VAL 70 CO 0.03 -1.01 1.01 -0.62 0.00 0.00 0.00 175.10 174.51 1x4r s ASP 71 N 2.91 6.87 0.08 3.32 2.15 0.11 -0.05 116.67 132.05 1x4r s ASP 71 Ca 0.21 0.96 -0.08 0.00 0.43 0.00 0.00 52.55 54.07 1x4r s ASP 71 Cb -0.17 -2.51 -0.23 0.00 -0.30 0.00 0.00 42.92 39.71 1x4r s ASP 71 CO 0.14 -0.82 1.17 -0.07 -0.17 0.00 0.00 175.17 175.42 1x4r h LEU 72 N 9.95 0.63 -1.22 -1.34 3.38 -1.23 1.18 115.31 126.67 1x4r h LEU 72 Ca -0.21 -0.59 0.35 0.00 0.09 0.00 0.00 57.88 57.51 1x4r h LEU 72 Cb 1.07 -0.20 -0.13 0.00 0.09 0.00 0.00 40.66 41.49 1x4r h LEU 72 CO 1.00 1.42 0.68 -1.28 0.09 0.00 0.00 178.44 180.36 1x4r h SER 73 N 0.19 0.41 0.00 -0.43 0.87 -1.77 -2.30 113.55 110.52 1x4r h SER 73 Ca -0.14 0.15 0.00 0.00 -1.23 0.00 0.00 61.79 60.57 1x4r h SER 73 Cb 1.84 0.11 0.00 0.00 -0.44 0.00 0.00 62.40 63.91 1x4r h SER 73 CO 0.21 -0.11 -0.68 1.07 -0.53 0.00 0.00 176.83 176.79 1x4r n THR 74 N -4.84 0.00 -2.19 2.23 5.66 -1.23 -5.05 114.28 108.85 1x4r n THR 74 Ca 0.32 -0.14 -0.04 0.00 -3.05 0.00 0.00 64.05 61.14 1x4r n THR 74 Cb 1.11 0.64 0.02 0.00 -1.55 0.00 0.00 70.33 70.55 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 -1.30 -2.64 -3.83 1.09 3.02 0.38 -4.92 115.26 107.07 1x4r n ASN 75 Ca 0.00 -0.18 -0.13 0.00 -0.03 0.00 0.00 54.58 54.24 1x4r n ASN 75 Cb 0.00 -1.78 -0.13 0.00 -0.61 0.00 0.00 39.78 37.25 1x4r n ASN 75 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 1x4r s THR 76 N -3.10 -0.01 -0.02 3.41 2.01 0.15 -0.52 115.64 117.56 1x4r s THR 76 Ca 0.06 0.03 -0.04 0.00 0.31 0.00 0.00 61.69 62.06 1x4r s THR 76 Cb -0.01 -0.14 -0.04 0.00 0.01 0.00 0.00 72.50 72.32 1x4r s THR 76 CO 0.20 0.01 0.19 0.00 -0.69 0.00 0.00 174.62 174.33 1x4r s ALA 77 N 0.22 3.94 -0.05 7.40 0.00 0.12 0.05 121.76 133.44 1x4r s ALA 77 Ca -0.01 -0.73 -0.10 0.00 0.00 0.00 0.00 51.96 51.11 1x4r s ALA 77 Cb -0.02 -1.91 0.02 0.00 0.00 0.00 0.00 23.12 21.20 1x4r s ALA 77 CO -0.01 0.72 0.24 0.99 0.00 0.00 0.00 175.76 177.71 1x4r s THR 78 N -1.29 0.04 0.06 0.00 2.01 -0.41 -1.13 115.64 114.92 1x4r s THR 78 Ca 0.26 -0.32 0.02 0.00 0.31 0.00 0.00 61.69 61.96 1x4r s THR 78 Cb -0.13 -0.45 -0.03 0.00 0.01 0.00 0.00 72.50 71.90 1x4r s THR 78 CO 0.17 -0.18 -0.07 0.00 -0.69 0.00 0.00 174.62 173.85 1x4r s ALA 79 N -0.69 0.69 -2.00 7.40 0.00 -0.95 -0.67 121.76 125.54 1x4r s ALA 79 Ca -0.08 -0.94 0.12 0.00 0.00 0.00 0.00 51.96 51.06 1x4r s ALA 79 Cb -0.04 0.08 0.73 0.00 0.00 0.00 0.00 23.12 23.89 1x4r s ALA 79 CO 0.02 -0.09 1.16 -0.35 0.00 0.00 0.00 175.76 176.50 1x4r n PRO 80 N 1.00 0.49 0.04 0.00 -0.04 -1.26 -2.62 135.00 132.61 1x4r n PRO 80 Ca -0.20 0.00 -0.19 0.00 -0.04 0.00 0.00 63.50 63.08 1x4r n PRO 80 Cb 0.57 -1.39 -0.14 0.00 -0.04 0.00 0.00 33.50 32.49 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 0.27 0.00 0.54 1.08 -1.95 -3.48 115.11 111.57 1x4r h GLN 81 Ca 0.00 -0.47 0.00 0.00 -1.45 0.00 0.00 58.65 56.73 1x4r h GLN 81 Cb 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 27.48 27.60 1x4r h GLN 81 CO 0.00 1.14 0.00 0.41 -0.95 0.00 0.00 178.83 179.43 1x4r n GLY 82 N 1.79 1.31 2.98 3.46 0.00 -1.08 -5.15 105.19 108.51 1x4r n GLY 82 Ca -0.23 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.61 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 0.75 0.02 1.61 1.11 -1.26 -5.04 119.66 116.85 1x4r s GLN 83 Ca 0.00 -0.25 0.02 0.00 0.01 0.00 0.00 55.36 55.13 1x4r s GLN 83 Cb 0.00 -0.72 -0.01 0.00 -1.01 0.00 0.00 33.01 31.27 1x4r s GLN 83 CO 0.00 0.11 -0.05 0.95 0.01 0.00 0.00 175.29 176.30 1x4r s THR 84 N 0.12 0.39 0.31 -0.19 -4.23 -1.26 -2.24 115.64 108.54 1x4r s THR 84 Ca -0.01 -0.59 0.04 0.00 -1.18 0.00 0.00 61.69 59.94 1x4r s THR 84 Cb -0.07 -0.40 -0.04 0.00 1.34 0.00 0.00 72.50 73.34 1x4r s THR 84 CO 0.00 -0.14 0.17 -0.36 -0.54 0.00 0.00 174.62 173.75 1x4r s PHE 85 N -0.71 1.61 -0.15 3.99 0.08 -0.28 -4.63 117.98 117.89 1x4r s PHE 85 Ca -0.04 -1.41 0.02 0.00 0.12 0.00 0.00 56.93 55.62 1x4r s PHE 85 Cb -0.06 -0.84 0.01 0.00 -0.57 0.00 0.00 43.02 41.57 1x4r s PHE 85 CO -0.00 -0.56 -0.21 0.99 -0.10 0.00 0.00 175.22 175.34 1x4r s THR 86 N -3.59 2.02 0.04 0.64 2.01 -1.15 0.15 115.64 115.76 1x4r s THR 86 Ca 0.36 -0.94 -0.06 0.00 0.31 0.00 0.00 61.69 61.35 1x4r s THR 86 Cb 0.05 -1.80 -0.05 0.00 0.01 0.00 0.00 72.50 70.71 1x4r s THR 86 CO 0.18 0.54 0.29 0.68 -0.69 0.00 0.00 174.62 175.63 1x4r s VAL 87 N 0.95 5.27 0.02 3.82 -7.23 0.32 0.19 120.40 123.73 1x4r s VAL 87 Ca -0.04 0.13 0.03 0.00 -1.81 0.00 0.00 61.98 60.28 1x4r s VAL 87 Cb -0.15 -3.59 -0.01 0.00 0.56 0.00 0.00 36.38 33.19 1x4r s VAL 87 CO -0.05 0.28 -0.09 0.00 -0.31 0.00 0.00 175.10 174.94 1x4r s GLN 88 N -1.99 0.66 -0.19 4.82 -2.07 -0.48 -4.66 119.66 115.74 1x4r s GLN 88 Ca 0.31 -0.52 -0.05 0.00 -1.82 0.00 0.00 55.36 53.28 1x4r s GLN 88 Cb -0.13 -0.59 -0.03 0.00 -1.09 0.00 0.00 33.01 31.17 1x4r s GLN 88 CO 0.19 0.15 0.01 0.50 -1.32 0.00 0.00 175.29 174.82 1x4r s ARG 89 N -0.79 3.69 -0.10 9.60 3.52 -1.26 -3.04 118.95 130.57 1x4r s ARG 89 Ca -0.01 -0.49 0.00 0.00 -0.13 0.00 0.00 55.73 55.11 1x4r s ARG 89 Cb -0.06 -3.10 0.02 0.00 -1.56 0.00 0.00 34.95 30.25 1x4r s ARG 89 CO 0.00 0.08 -0.09 -0.51 -0.81 0.00 0.00 175.30 173.97 1x4r s LEU 90 N 0.85 1.33 0.50 -0.88 1.02 -0.89 -5.03 118.68 115.57 1x4r s LEU 90 Ca 0.01 -0.31 -0.18 0.00 0.02 0.00 0.00 54.13 53.67 1x4r s LEU 90 Cb -0.14 -0.85 -0.08 0.00 0.02 0.00 0.00 46.19 45.13 1x4r s LEU 90 CO 0.02 -0.08 1.00 -0.69 0.02 0.00 0.00 176.35 176.62 1x4r s VAL 91 N 1.43 4.22 -0.21 -1.59 1.01 -1.26 -1.81 120.40 122.18 1x4r s VAL 91 Ca 0.00 1.21 -0.03 0.00 0.00 0.00 0.00 61.98 63.16 1x4r s VAL 91 Cb -0.13 -3.57 0.07 0.00 0.00 0.00 0.00 36.38 32.74 1x4r s VAL 91 CO -0.05 -0.46 0.06 -0.54 0.00 0.00 0.00 175.10 174.10 1x4r s LYS 92 N -3.66 0.53 -0.29 2.72 1.02 -1.24 -4.92 119.74 113.90 1x4r s LYS 92 Ca 0.62 -0.44 -0.16 0.00 0.02 0.00 0.00 55.97 56.02 1x4r s LYS 92 Cb -0.12 -1.99 0.15 0.00 -0.52 0.00 0.00 37.83 35.35 1x4r s LYS 92 CO 0.25 -0.71 0.97 0.00 -0.92 0.00 0.00 175.35 174.94 1x4r s ALA 93 N 1.90 -2.30 -0.19 5.17 0.00 -1.26 -4.70 121.76 120.38 1x4r s ALA 93 Ca 0.01 2.20 -0.16 0.00 0.00 0.00 0.00 51.96 54.01 1x4r s ALA 93 Cb -0.17 -1.73 0.05 0.00 0.00 0.00 0.00 23.12 21.28 1x4r s ALA 93 CO -0.12 -0.40 0.51 0.45 0.00 0.00 0.00 175.76 176.20 1x4r s SER 94 N 1.44 -0.56 0.51 0.00 0.15 -1.26 -5.18 113.70 108.80 1x4r s SER 94 Ca -0.09 1.04 0.08 0.00 0.70 0.00 0.00 55.95 57.68 1x4r s SER 94 Cb -0.04 1.02 0.05 0.00 -1.71 0.00 0.00 66.02 65.34 1x4r s SER 94 CO -0.15 -0.18 0.70 -0.83 1.20 0.00 0.00 173.24 173.97 1x4r s GLY 95 N 0.59 1.85 -0.13 9.45 0.00 -1.26 -5.05 107.32 112.77 1x4r s GLY 95 Ca -0.03 -1.82 -0.29 0.00 0.00 0.00 0.00 44.72 42.58 1x4r s GLY 95 CO -0.03 -1.51 1.54 2.56 0.00 0.00 0.00 173.10 175.66 1x4r s PRO 96 N -4.55 4.10 -0.24 2.90 0.04 -1.26 -4.99 135.00 131.00 1x4r s PRO 96 Ca 0.58 1.92 -0.14 0.00 0.04 0.00 0.00 61.00 63.41 1x4r s PRO 96 Cb -0.08 -3.94 0.07 0.00 0.04 0.00 0.00 34.50 30.59 1x4r s PRO 96 CO 0.36 -0.93 0.60 -1.12 0.04 0.00 0.00 177.00 175.96 1x4r s SER 97 N 3.22 -0.81 -0.28 6.66 0.01 -1.26 -5.13 113.70 116.11 1x4r s SER 97 Ca 0.68 1.31 -0.01 0.00 1.31 0.00 0.00 55.95 59.24 1x4r s SER 97 Cb -0.28 1.19 0.09 0.00 0.21 0.00 0.00 66.02 67.22 1x4r s SER 97 CO 0.26 -0.22 0.08 -0.94 0.41 0.00 0.00 173.24 172.82 1x4r s SER 98 N 1.56 3.74 0.00 2.44 1.04 -1.26 -5.29 113.70 115.94 1x4r s SER 98 Ca -0.10 -1.41 0.00 0.00 0.48 0.00 0.00 55.95 54.92 1x4r s SER 98 Cb -0.06 -0.79 0.00 0.00 0.10 0.00 0.00 66.02 65.27 1x4r s SER 98 CO -0.18 -0.38 0.00 0.61 0.98 0.00 0.00 173.24 174.27