#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 6.91 0.23 1.61 0.15 -1.26 -4.92 113.70 116.42 1x4r s SER 2 Ca 0.00 2.27 -0.07 0.00 0.70 0.00 0.00 55.95 58.86 1x4r s SER 2 Cb 0.00 -2.59 0.38 0.00 -1.71 0.00 0.00 66.02 62.10 1x4r s SER 2 CO 0.00 -0.57 1.72 0.77 1.20 0.00 0.00 173.24 176.36 1x4r h SER 3 N 6.39 0.18 0.00 5.45 4.64 -2.08 -3.44 113.55 124.68 1x4r h SER 3 Ca -0.43 0.11 0.00 0.00 -0.47 0.00 0.00 61.79 61.00 1x4r h SER 3 Cb 1.21 0.11 0.00 0.00 -0.31 0.00 0.00 62.40 63.41 1x4r h SER 3 CO 0.83 0.08 0.00 0.61 -0.87 0.00 0.00 176.83 177.47 1x4r n GLY 4 N -1.32 -0.92 3.63 -0.77 0.00 -1.26 -5.15 105.19 99.41 1x4r n GLY 4 Ca 0.12 0.23 -0.11 0.00 0.00 0.00 0.00 46.02 46.26 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 -2.00 -0.76 -0.18 1.61 0.01 -1.26 -5.17 113.70 105.95 1x4r s SER 5 Ca 0.00 1.37 -0.15 0.00 1.31 0.00 0.00 55.95 58.48 1x4r s SER 5 Cb 0.00 1.36 0.05 0.00 0.21 0.00 0.00 66.02 67.64 1x4r s SER 5 CO 0.00 -0.23 0.47 -0.44 0.41 0.00 0.00 173.24 173.45 1x4r s SER 6 N 0.75 -0.52 0.06 2.44 0.01 -1.26 -5.13 113.70 110.06 1x4r s SER 6 Ca -0.03 0.96 -0.35 0.00 1.31 0.00 0.00 55.95 57.84 1x4r s SER 6 Cb -0.05 0.95 -0.19 0.00 0.21 0.00 0.00 66.02 66.94 1x4r s SER 6 CO -0.06 -0.17 0.87 0.61 0.41 0.00 0.00 173.24 174.90 1x4r n GLY 7 N 3.13 -0.73 0.00 3.44 0.00 -1.26 -4.87 105.19 104.90 1x4r n GLY 7 Ca -0.15 0.61 0.00 0.00 0.00 0.00 0.00 46.02 46.48 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 1.31 0.83 -1.65 1.61 -0.00 -1.26 -5.04 118.16 113.97 1x4r n LYS 8 Ca 0.19 0.00 -0.60 0.00 -0.00 0.00 0.00 58.31 57.90 1x4r n LYS 8 Cb 0.13 -0.85 -0.09 0.00 -0.00 0.00 0.00 35.03 34.23 1x4r n LYS 8 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 1x4r n SER 9 N -2.00 1.85 -3.99 -5.58 2.88 -1.26 -4.93 113.62 100.58 1x4r n SER 9 Ca 0.00 1.00 -0.09 0.00 -1.33 0.00 0.00 58.87 58.45 1x4r n SER 9 Cb 0.35 -1.05 -0.11 0.00 -0.75 0.00 0.00 64.21 62.65 1x4r n SER 9 CO 0.00 0.00 0.00 0.27 -1.23 0.00 0.00 175.04 174.08 1x4r s ILE 10 N 4.06 0.13 0.22 2.46 -4.36 -1.26 -5.17 121.20 117.28 1x4r s ILE 10 Ca 1.04 -1.11 -0.11 0.00 -0.26 0.00 0.00 60.65 60.21 1x4r s ILE 10 Cb -1.22 -0.62 -0.01 0.00 1.25 0.00 0.00 42.46 41.87 1x4r s ILE 10 CO 0.69 -0.61 0.40 -0.13 0.24 0.00 0.00 174.94 175.52 1x4r s ARG 11 N -2.12 1.42 0.03 0.37 1.81 -1.26 -5.17 118.95 114.03 1x4r s ARG 11 Ca -0.10 -1.26 0.05 0.00 -1.72 0.00 0.00 55.73 52.70 1x4r s ARG 11 Cb -0.05 0.43 -0.03 0.00 -0.45 0.00 0.00 34.95 34.85 1x4r s ARG 11 CO -0.03 -0.56 -0.09 -0.51 -0.68 0.00 0.00 175.30 173.42 1x4r s LEU 12 N -3.02 3.05 1.03 2.53 1.43 -1.26 -5.11 118.68 117.33 1x4r s LEU 12 Ca 0.23 -0.25 -0.18 0.00 -1.03 0.00 0.00 54.13 52.89 1x4r s LEU 12 Cb 0.01 -1.78 0.05 0.00 0.03 0.00 0.00 46.19 44.50 1x4r s LEU 12 CO 0.07 0.25 -0.28 0.00 0.23 0.00 0.00 176.35 176.62 1x4r n ALA 13 N 1.34 -3.07 -3.49 4.21 0.00 -1.26 -5.04 120.51 113.20 1x4r n ALA 13 Ca -0.15 -1.18 -0.10 0.00 0.00 0.00 0.00 53.44 52.01 1x4r n ALA 13 Cb 0.52 -1.07 -0.03 0.00 0.00 0.00 0.00 19.45 18.87 1x4r n ALA 13 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.50 177.71 1x4r s LYS 14 N -3.03 0.95 0.26 0.00 2.47 -1.26 -5.02 119.74 114.10 1x4r s LYS 14 Ca 0.42 -0.25 -0.02 0.00 -1.56 0.00 0.00 55.97 54.56 1x4r s LYS 14 Cb -0.04 0.44 0.52 0.00 -1.46 0.00 0.00 37.83 37.29 1x4r s LYS 14 CO 0.53 -0.40 1.73 1.05 0.16 0.00 0.00 175.35 178.43 1x4r h GLU 15 N 2.15 0.47 -0.35 4.03 4.11 -2.05 0.30 114.58 123.25 1x4r h GLU 15 Ca -0.26 -0.03 0.10 0.00 0.07 0.00 0.00 59.36 59.25 1x4r h GLU 15 Cb 1.24 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 30.37 1x4r h GLU 15 CO 0.34 0.31 0.25 1.57 0.07 0.00 0.00 179.01 181.55 1x4r h LYS 16 N 0.49 0.00 -1.64 1.06 2.10 -2.02 -2.31 116.57 114.25 1x4r h LYS 16 Ca 0.45 0.00 0.50 0.00 -2.00 0.00 0.00 60.65 59.60 1x4r h LYS 16 Cb 0.71 0.00 -0.09 0.00 -0.90 0.00 0.00 32.23 31.95 1x4r h LYS 16 CO -0.41 0.00 1.15 -1.91 -2.00 0.00 0.00 179.45 176.28 1x4r n GLU 17 N -4.41 -0.01 -0.24 0.07 2.13 0.11 0.59 120.64 118.87 1x4r n GLU 17 Ca 0.05 1.03 0.05 0.00 0.66 0.00 0.00 57.16 58.95 1x4r n GLU 17 Cb 0.43 -2.26 0.16 0.00 0.27 0.00 0.00 31.44 30.04 1x4r n GLU 17 CO 0.00 0.00 0.00 1.03 -0.41 0.00 0.00 177.13 177.75 1x4r h SER 18 N 0.00 -0.17 0.02 4.31 0.87 -1.59 0.32 113.55 117.31 1x4r h SER 18 Ca 0.84 0.17 -0.19 0.00 -1.23 0.00 0.00 61.79 61.38 1x4r h SER 18 Cb 3.19 0.27 0.00 0.00 -0.44 0.00 0.00 62.40 65.42 1x4r h SER 18 CO -0.13 -0.11 -0.69 0.06 -0.53 0.00 0.00 176.83 175.43 1x4r h GLN 19 N 0.18 0.61 -0.90 2.24 3.07 -0.11 -3.05 115.11 117.14 1x4r h GLN 19 Ca 0.40 -0.46 0.09 0.00 0.09 0.00 0.00 58.65 58.77 1x4r h GLN 19 Cb 0.70 0.08 -0.12 0.00 0.08 0.00 0.00 27.48 28.23 1x4r h GLN 19 CO -0.57 1.08 -0.57 0.00 0.09 0.00 0.00 178.83 178.85 1x4r h ALA 20 N 0.80 -0.55 -0.45 0.06 0.00 -0.89 0.17 119.26 118.39 1x4r h ALA 20 Ca -0.02 0.11 -0.10 0.00 0.00 0.00 0.00 54.91 54.89 1x4r h ALA 20 Cb 1.28 1.32 -0.02 0.00 0.00 0.00 0.00 17.79 20.37 1x4r h ALA 20 CO 0.13 -0.97 -0.14 0.22 0.00 0.00 0.00 179.25 178.50 1x4r h ASP 21 N -0.07 0.84 -1.06 0.00 3.58 -1.60 0.10 116.42 118.22 1x4r h ASP 21 Ca 0.16 -0.27 0.28 0.00 0.42 0.00 0.00 57.03 57.61 1x4r h ASP 21 Cb 0.45 -0.23 -0.11 0.00 1.72 0.00 0.00 39.33 41.16 1x4r h ASP 21 CO -0.89 0.99 0.66 0.22 -2.88 0.00 0.00 179.24 177.35 1x4r h TYR 22 N 0.75 0.74 0.00 0.28 5.03 -0.59 0.31 116.97 123.50 1x4r h TYR 22 Ca 0.12 0.03 -0.35 0.00 2.58 0.00 0.00 58.73 61.11 1x4r h TYR 22 Cb 0.65 -0.21 -0.05 0.00 1.55 0.00 0.00 36.73 38.67 1x4r h TYR 22 CO 0.04 0.02 -1.98 -0.89 -1.32 0.00 0.00 178.16 174.03 1x4r n ILE 23 N -4.72 1.52 -0.29 1.81 5.41 -0.53 -4.44 119.36 118.13 1x4r n ILE 23 Ca 0.27 -0.22 0.11 0.00 1.00 0.00 0.00 62.75 63.91 1x4r n ILE 23 Cb 0.91 -1.98 0.26 0.00 -0.71 0.00 0.00 39.64 38.12 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 0.24 -1.26 4.38 0.02 -0.55 -0.41 113.55 114.96 1x4r h SER 24 Ca -0.52 0.15 0.39 0.00 -0.84 0.00 0.00 61.79 60.96 1x4r h SER 24 Cb 1.44 0.15 -0.07 0.00 0.14 0.00 0.00 62.40 64.05 1x4r h SER 24 CO -0.32 0.00 0.88 1.07 -1.14 0.00 0.00 176.83 177.33 1x4r n THR 25 N -5.07 -0.06 -3.82 -2.27 5.66 0.11 -3.07 114.28 105.77 1x4r n THR 25 Ca 0.19 1.14 -0.29 0.00 -3.05 0.00 0.00 64.05 62.04 1x4r n THR 25 Cb 0.58 -1.89 -0.16 0.00 -1.55 0.00 0.00 70.33 67.31 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 -4.48 1.90 -0.20 1.09 -0.85 -0.16 -5.08 117.35 109.57 1x4r s TYR 26 Ca -0.04 -1.63 -0.19 0.00 -0.52 0.00 0.00 57.07 54.69 1x4r s TYR 26 Cb 0.20 -1.60 0.05 0.00 0.38 0.00 0.00 41.96 40.99 1x4r s TYR 26 CO 0.62 -0.79 0.54 0.54 -1.52 0.00 0.00 175.55 174.94 1x4r s VAL 27 N 1.56 -0.00 -0.12 -3.49 0.11 -1.17 -3.94 120.40 113.35 1x4r s VAL 27 Ca 0.03 0.00 -0.01 0.00 -2.93 0.00 0.00 61.98 59.06 1x4r s VAL 27 Cb -0.18 -0.75 0.04 0.00 -1.53 0.00 0.00 36.38 33.95 1x4r s VAL 27 CO -0.14 0.00 -0.01 -0.70 -3.33 0.00 0.00 175.10 170.91 1x4r s GLU 28 N 0.29 0.92 -0.22 1.54 2.12 0.10 -4.92 118.70 118.52 1x4r s GLU 28 Ca -0.00 -0.17 -0.04 0.00 0.36 0.00 0.00 54.97 55.12 1x4r s GLU 28 Cb -0.04 -1.49 -0.01 0.00 0.26 0.00 0.00 34.13 32.85 1x4r s GLU 28 CO 0.01 -0.39 -0.02 -1.58 -0.54 0.00 0.00 175.26 172.74 1x4r s TRP 29 N 1.85 2.98 0.09 5.30 0.52 -1.26 -1.23 118.94 127.19 1x4r s TRP 29 Ca 0.03 -0.76 0.08 0.00 0.02 0.00 0.00 56.10 55.47 1x4r s TRP 29 Cb -0.14 -2.11 -0.03 0.00 -1.15 0.00 0.00 33.47 30.04 1x4r s TRP 29 CO -0.07 -0.44 -0.21 -0.65 0.02 0.00 0.00 176.95 175.60 1x4r s GLN 30 N 1.34 1.20 0.06 4.98 -0.21 -1.01 -2.45 119.66 123.56 1x4r s GLN 30 Ca 0.04 -1.11 0.08 0.00 0.02 0.00 0.00 55.36 54.39 1x4r s GLN 30 Cb -0.14 -1.43 -0.03 0.00 1.00 0.00 0.00 33.01 32.40 1x4r s GLN 30 CO -0.01 0.34 -0.22 1.52 -2.12 0.00 0.00 175.29 174.80 1x4r s TYR 31 N -1.07 2.44 -0.46 0.91 1.13 -0.53 -1.02 117.35 118.74 1x4r s TYR 31 Ca 0.07 -0.33 -0.16 0.00 -1.41 0.00 0.00 57.07 55.25 1x4r s TYR 31 Cb -0.10 -1.41 0.06 0.00 -1.10 0.00 0.00 41.96 39.42 1x4r s TYR 31 CO 0.04 0.22 0.39 0.42 -2.51 0.00 0.00 175.55 174.11 1x4r s ILE 32 N -0.91 5.22 0.88 -3.49 1.09 0.13 -2.21 121.20 121.91 1x4r s ILE 32 Ca 0.14 -0.97 -0.12 0.00 -1.10 0.00 0.00 60.65 58.60 1x4r s ILE 32 Cb -0.10 -4.11 0.12 0.00 -1.06 0.00 0.00 42.46 37.31 1x4r s ILE 32 CO 0.04 -0.55 1.11 -0.62 -0.10 0.00 0.00 174.94 174.83 1x4r s ASP 33 N 2.47 3.72 0.00 3.58 2.15 0.70 -2.76 116.67 126.53 1x4r s ASP 33 Ca 0.05 1.16 0.00 0.00 0.43 0.00 0.00 52.55 54.19 1x4r s ASP 33 Cb -0.23 -1.81 0.00 0.00 -0.30 0.00 0.00 42.92 40.58 1x4r s ASP 33 CO 0.07 -2.44 0.29 0.29 -0.17 0.00 0.00 175.17 173.22 1x4r n LYS 34 N -3.72 0.00 -0.11 4.34 5.02 -1.26 -2.41 118.16 120.02 1x4r n LYS 34 Ca 0.07 0.29 0.08 0.00 -2.02 0.00 0.00 58.31 56.73 1x4r n LYS 34 Cb 0.58 -0.48 0.11 0.00 -0.02 0.00 0.00 35.03 35.22 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 -1.67 2.05 -4.11 4.39 5.15 -1.26 -5.03 115.26 114.78 1x4r n ASN 35 Ca 0.00 -2.86 -0.18 0.00 -0.60 0.00 0.00 54.58 50.95 1x4r n ASN 35 Cb 0.00 -0.36 -0.13 0.00 -0.53 0.00 0.00 39.78 38.76 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 -2.39 0.89 -0.42 -1.44 1.09 -1.01 -5.12 121.20 112.80 1x4r s ILE 36 Ca 0.26 -0.98 0.01 0.00 -1.10 0.00 0.00 60.65 58.83 1x4r s ILE 36 Cb 0.22 -0.84 0.11 0.00 -1.06 0.00 0.00 42.46 40.89 1x4r s ILE 36 CO 0.02 -0.12 0.17 -0.89 -0.10 0.00 0.00 174.94 174.03 1x4r s THR 37 N -0.97 2.83 0.55 2.92 2.01 -1.26 0.25 115.64 121.97 1x4r s THR 37 Ca -0.02 -2.43 0.04 0.00 0.31 0.00 0.00 61.69 59.59 1x4r s THR 37 Cb -0.08 -2.98 0.03 0.00 0.01 0.00 0.00 72.50 69.48 1x4r s THR 37 CO 0.01 -0.69 0.30 -1.10 -0.69 0.00 0.00 174.62 172.45 1x4r s GLN 38 N 0.73 2.23 0.19 4.92 -1.52 -0.94 -4.97 119.66 120.30 1x4r s GLN 38 Ca 0.11 -2.17 0.10 0.00 -1.95 0.00 0.00 55.36 51.45 1x4r s GLN 38 Cb -0.21 -1.92 -0.04 0.00 -0.22 0.00 0.00 33.01 30.61 1x4r s GLN 38 CO -0.05 -0.60 -0.20 0.00 -0.25 0.00 0.00 175.29 174.20 1x4r s PHE 40 N -2.06 1.28 0.94 0.00 0.08 -1.03 -4.86 117.98 112.34 1x4r s PHE 40 Ca 0.19 0.65 -0.14 0.00 0.12 0.00 0.00 56.93 57.75 1x4r s PHE 40 Cb -0.06 -3.46 0.20 0.00 -0.57 0.00 0.00 43.02 39.13 1x4r s PHE 40 CO 0.08 -3.32 1.29 -0.51 -0.10 0.00 0.00 175.22 172.67 1x4r s ASP 41 N -3.89 3.14 0.23 1.36 1.01 -1.26 -4.76 116.67 112.50 1x4r s ASP 41 Ca 0.69 0.12 -0.01 0.00 0.71 0.00 0.00 52.55 54.06 1x4r s ASP 41 Cb -0.12 -0.16 0.24 0.00 1.01 0.00 0.00 42.92 43.89 1x4r s ASP 41 CO 0.56 -2.70 1.60 0.07 0.21 0.00 0.00 175.17 174.91 1x4r h LYS 42 N -1.55 0.53 -0.01 8.23 2.10 -1.99 0.27 116.57 124.15 1x4r h LYS 42 Ca -0.43 -0.27 -0.07 0.00 -2.00 0.00 0.00 60.65 57.88 1x4r h LYS 42 Cb 1.23 0.00 0.01 0.00 -0.90 0.00 0.00 32.23 32.57 1x4r h LYS 42 CO 0.35 0.84 -0.26 0.52 -2.00 0.00 0.00 179.45 178.91 1x4r h MET 43 N 0.44 0.19 -0.33 0.07 2.86 -2.02 -3.32 114.93 112.82 1x4r h MET 43 Ca 0.04 -0.20 -0.14 0.00 -2.06 0.00 0.00 59.70 57.34 1x4r h MET 43 Cb 0.89 0.05 -0.01 0.00 0.06 0.00 0.00 31.60 32.60 1x4r h MET 43 CO 0.08 0.92 -0.38 1.15 1.06 0.00 0.00 176.91 179.74 1x4r h THR 44 N -0.46 1.28 -0.97 2.22 2.02 -1.94 -3.00 112.91 112.07 1x4r h THR 44 Ca -0.03 -1.54 0.27 0.00 0.77 0.00 0.00 66.41 65.87 1x4r h THR 44 Cb 1.00 1.43 -0.18 0.00 -1.74 0.00 0.00 68.15 68.67 1x4r h THR 44 CO 0.05 0.50 0.06 -1.13 0.37 0.00 0.00 175.52 175.38 1x4r h ASN 45 N 0.63 -0.40 0.31 4.18 -1.24 -0.56 0.50 115.58 119.01 1x4r h ASN 45 Ca 0.06 0.27 -0.28 0.00 0.71 0.00 0.00 56.30 57.06 1x4r h ASN 45 Cb 0.92 0.45 0.02 0.00 0.73 0.00 0.00 38.32 40.45 1x4r h ASN 45 CO 0.08 -0.34 -1.19 0.00 -1.29 0.00 0.00 177.43 174.70 1x4r h MET 46 N 0.03 0.48 -0.90 6.67 -0.00 -1.67 -3.13 114.93 116.41 1x4r h MET 46 Ca 0.60 -0.66 0.26 0.00 -0.00 0.00 0.00 59.70 59.90 1x4r h MET 46 Cb 1.24 0.22 -0.04 0.00 -0.00 0.00 0.00 31.60 33.02 1x4r h MET 46 CO -0.88 1.28 0.73 0.87 -0.00 0.00 0.00 176.91 178.91 1x4r h LYS 47 N 0.21 0.00 0.00 -0.10 1.57 0.12 0.14 116.57 118.51 1x4r h LYS 47 Ca -0.15 0.00 -0.10 0.00 -1.87 0.00 0.00 60.65 58.53 1x4r h LYS 47 Cb 1.87 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 34.16 1x4r h LYS 47 CO 0.21 0.00 -0.62 -0.07 -0.57 0.00 0.00 179.45 178.40 1x4r h LEU 48 N 0.00 0.00 -0.70 2.94 3.38 -1.37 -3.32 115.31 116.23 1x4r h LEU 48 Ca 0.43 -0.46 0.13 0.00 0.09 0.00 0.00 57.88 58.07 1x4r h LEU 48 Cb 1.89 0.00 -0.09 0.00 0.09 0.00 0.00 40.66 42.54 1x4r h LEU 48 CO -0.00 1.08 0.25 1.05 0.09 0.00 0.00 178.44 180.91 1x4r h GLU 49 N -1.00 0.39 -0.59 1.13 4.11 -1.24 -0.97 114.58 116.40 1x4r h GLU 49 Ca -0.14 -0.02 0.11 0.00 0.07 0.00 0.00 59.36 59.37 1x4r h GLU 49 Cb 0.89 -0.09 -0.08 0.00 0.50 0.00 0.00 28.75 29.97 1x4r h GLU 49 CO -0.09 0.26 0.14 -0.39 0.07 0.00 0.00 179.01 179.00 1x4r h VAL 50 N 0.40 0.67 -0.01 -1.06 -1.51 -0.94 0.12 116.25 113.91 1x4r h VAL 50 Ca 0.38 -0.10 -0.06 0.00 -1.23 0.00 0.00 66.70 65.70 1x4r h VAL 50 Cb 0.56 0.36 -0.01 0.00 -2.13 0.00 0.00 31.29 30.07 1x4r h VAL 50 CO -0.39 0.05 -0.26 0.00 -1.23 0.00 0.00 177.57 175.73 1x4r h ALA 51 N 1.46 1.55 -0.16 5.19 0.00 -1.31 0.12 119.26 126.12 1x4r h ALA 51 Ca 0.31 -0.24 -0.20 0.00 0.00 0.00 0.00 54.91 54.77 1x4r h ALA 51 Cb 0.44 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.19 1x4r h ALA 51 CO -0.38 0.34 -0.72 2.35 0.00 0.00 0.00 179.25 180.84 1x4r h TRP 52 N 0.01 0.92 0.02 0.00 7.01 -0.11 0.25 115.95 124.05 1x4r h TRP 52 Ca -0.00 -0.39 -0.21 0.00 2.11 0.00 0.00 58.89 60.40 1x4r h TRP 52 Cb 0.47 -0.15 -0.02 0.00 -2.10 0.00 0.00 29.16 27.36 1x4r h TRP 52 CO 0.00 1.20 -1.00 0.87 -2.79 0.00 0.00 178.44 176.72 1x4r h LYS 53 N 0.49 0.05 -0.64 2.65 1.79 -0.64 -3.17 116.57 117.11 1x4r h LYS 53 Ca -0.03 -0.08 0.00 0.00 -2.18 0.00 0.00 60.65 58.35 1x4r h LYS 53 Cb 1.33 0.03 0.00 0.00 -1.58 0.00 0.00 32.23 32.01 1x4r h LYS 53 CO 0.14 1.00 0.00 0.00 -1.08 0.00 0.00 179.45 179.52 1x4r n ALA 54 N -2.39 2.54 -4.20 3.86 0.00 0.39 -4.85 120.51 115.86 1x4r n ALA 54 Ca -0.02 -0.08 -0.36 0.00 0.00 0.00 0.00 53.44 52.98 1x4r n ALA 54 Cb 0.92 -1.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.35 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 -0.12 -3.35 -2.05 0.00 5.02 -1.20 -4.92 118.16 111.54 1x4r n LYS 55 Ca 0.01 0.39 -0.30 0.00 -2.02 0.00 0.00 58.31 56.39 1x4r n LYS 55 Cb 0.20 -5.14 0.01 0.00 -0.02 0.00 0.00 35.03 30.08 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 -6.91 3.47 -0.01 1.97 -0.14 0.07 -5.01 119.74 113.19 1x4r s LYS 56 Ca 0.75 0.57 -0.03 0.00 -1.36 0.00 0.00 55.97 55.90 1x4r s LYS 56 Cb -0.41 -2.14 -0.27 0.00 -1.68 0.00 0.00 37.83 33.33 1x4r s LYS 56 CO 0.92 -0.55 0.82 -0.22 -0.76 0.00 0.00 175.35 175.56 1x4r h LYS 57 N -0.24 0.24 -2.01 1.68 1.63 -1.91 -3.45 116.57 112.51 1x4r h LYS 57 Ca -0.45 -0.41 0.09 0.00 -0.85 0.00 0.00 60.65 59.03 1x4r h LYS 57 Cb 1.20 0.15 -0.18 0.00 -0.60 0.00 0.00 32.23 32.80 1x4r h LYS 57 CO 0.62 1.09 0.50 0.16 -3.45 0.00 0.00 179.45 178.37 1x4r s ASP 58 N -6.94 -0.38 -0.03 4.20 1.47 -1.26 -2.48 116.67 111.25 1x4r s ASP 58 Ca -0.10 0.18 0.02 0.00 1.18 0.00 0.00 52.55 53.84 1x4r s ASP 58 Cb 0.07 0.36 0.01 0.00 -0.34 0.00 0.00 42.92 43.02 1x4r s ASP 58 CO 0.85 -0.52 -0.08 0.28 0.68 0.00 0.00 175.17 176.38 1x4r s THR 59 N -2.32 0.69 0.05 2.11 -1.32 0.10 -4.95 115.64 110.01 1x4r s THR 59 Ca 0.02 -0.30 -0.25 0.00 -1.21 0.00 0.00 61.69 59.95 1x4r s THR 59 Cb -0.01 -0.63 -0.06 0.00 -1.51 0.00 0.00 72.50 70.29 1x4r s THR 59 CO -0.04 0.23 0.76 -0.69 -2.21 0.00 0.00 174.62 172.66 1x4r s VAL 60 N 0.31 4.71 -0.02 5.08 1.01 -1.26 -1.04 120.40 129.19 1x4r s VAL 60 Ca -0.05 1.62 -0.02 0.00 0.00 0.00 0.00 61.98 63.53 1x4r s VAL 60 Cb -0.09 -4.11 0.00 0.00 0.00 0.00 0.00 36.38 32.18 1x4r s VAL 60 CO 0.00 0.38 0.06 0.68 0.00 0.00 0.00 175.10 176.22 1x4r s VAL 61 N -0.14 0.01 -0.58 2.92 -7.23 -0.49 -4.93 120.40 109.96 1x4r s VAL 61 Ca 0.38 -0.09 -0.28 0.00 -1.81 0.00 0.00 61.98 60.18 1x4r s VAL 61 Cb -0.21 -0.12 0.01 0.00 0.56 0.00 0.00 36.38 36.63 1x4r s VAL 61 CO 0.23 -0.05 1.42 -1.10 -0.31 0.00 0.00 175.10 175.29 1x4r s GLN 62 N -0.13 3.26 -0.21 4.82 1.11 -1.26 -0.19 119.66 127.06 1x4r s GLN 62 Ca -0.02 0.40 -0.02 0.00 0.01 0.00 0.00 55.36 55.73 1x4r s GLN 62 Cb -0.01 -4.14 0.00 0.00 -1.01 0.00 0.00 33.01 27.85 1x4r s GLN 62 CO 0.00 -1.99 -0.09 0.42 0.01 0.00 0.00 175.29 173.64 1x4r s ILE 63 N 6.15 2.93 -0.89 1.08 1.01 0.96 -4.62 121.20 127.81 1x4r s ILE 63 Ca 0.51 -0.68 -0.05 0.00 0.00 0.00 0.00 60.65 60.43 1x4r s ILE 63 Cb -0.11 -2.32 0.01 0.00 0.01 0.00 0.00 42.46 40.05 1x4r s ILE 63 CO 0.24 0.44 0.78 1.41 0.00 0.00 0.00 174.94 177.80 1x4r n HIS 64 N 4.73 -1.87 -1.98 3.97 8.25 -1.26 -2.36 115.22 124.71 1x4r n HIS 64 Ca -0.19 0.67 -0.17 0.00 -0.26 0.00 0.00 57.72 57.77 1x4r n HIS 64 Cb 0.50 -3.73 -0.03 0.00 1.12 0.00 0.00 29.99 27.85 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 -5.01 -3.70 0.41 3.02 -1.26 -4.98 115.26 102.14 1x4r n ASN 65 Ca -0.02 0.16 -0.12 0.00 -0.03 0.00 0.00 54.58 54.57 1x4r n ASN 65 Cb 0.55 -4.06 -0.13 0.00 -0.61 0.00 0.00 39.78 35.53 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 -4.26 0.20 0.27 3.52 -2.07 -0.99 -5.13 119.66 111.20 1x4r s GLN 66 Ca 0.00 0.62 -0.30 0.00 -1.82 0.00 0.00 55.36 53.86 1x4r s GLN 66 Cb 0.00 -0.08 -0.11 0.00 -1.09 0.00 0.00 33.01 31.73 1x4r s GLN 66 CO 0.00 -0.20 1.57 0.16 -1.32 0.00 0.00 175.29 175.50 1x4r s ASP 67 N 1.64 6.44 0.25 12.60 -4.77 -1.26 -0.03 116.67 131.54 1x4r s ASP 67 Ca -0.06 2.87 0.05 0.00 -3.30 0.00 0.00 52.55 52.11 1x4r s ASP 67 Cb -0.11 -2.63 -0.05 0.00 -1.09 0.00 0.00 42.92 39.04 1x4r s ASP 67 CO -0.09 -0.87 -0.03 -0.36 0.70 0.00 0.00 175.17 174.52 1x4r s PHE 68 N 0.12 1.72 -0.37 2.11 0.40 0.73 -4.84 117.98 117.86 1x4r s PHE 68 Ca 0.63 -0.83 -0.04 0.00 -0.60 0.00 0.00 56.93 56.10 1x4r s PHE 68 Cb -0.47 -1.00 0.08 0.00 0.51 0.00 0.00 43.02 42.15 1x4r s PHE 68 CO 0.45 0.10 0.14 0.99 0.70 0.00 0.00 175.22 177.60 1x4r s THR 69 N -3.24 3.41 -0.29 0.64 2.01 0.67 -1.40 115.64 117.43 1x4r s THR 69 Ca 0.29 -1.64 -0.19 0.00 0.31 0.00 0.00 61.69 60.46 1x4r s THR 69 Cb 0.05 -3.13 -0.02 0.00 0.01 0.00 0.00 72.50 69.41 1x4r s THR 69 CO 0.10 -0.43 0.55 -0.69 -0.69 0.00 0.00 174.62 173.46 1x4r s VAL 70 N 1.25 5.02 -0.25 3.82 1.01 -0.21 -1.31 120.40 129.73 1x4r s VAL 70 Ca 0.02 0.77 -0.13 0.00 0.00 0.00 0.00 61.98 62.63 1x4r s VAL 70 Cb -0.21 -3.91 -0.04 0.00 0.00 0.00 0.00 36.38 32.21 1x4r s VAL 70 CO -0.01 -0.05 0.29 -0.62 0.00 0.00 0.00 175.10 174.71 1x4r s ASP 71 N 1.62 6.22 0.06 3.32 -1.08 -0.42 0.03 116.67 126.42 1x4r s ASP 71 Ca 0.22 0.24 -0.15 0.00 -0.52 0.00 0.00 52.55 52.33 1x4r s ASP 71 Cb -0.15 -2.17 -0.22 0.00 -1.46 0.00 0.00 42.92 38.91 1x4r s ASP 71 CO 0.11 -0.08 1.18 -0.07 0.52 0.00 0.00 175.17 176.83 1x4r h LEU 72 N 8.10 0.81 -0.88 -1.34 3.38 -1.78 1.20 115.31 124.80 1x4r h LEU 72 Ca -0.35 -0.73 0.19 0.00 0.09 0.00 0.00 57.88 57.09 1x4r h LEU 72 Cb 1.17 -0.25 -0.17 0.00 0.09 0.00 0.00 40.66 41.51 1x4r h LEU 72 CO 0.64 1.43 -0.15 -1.28 0.09 0.00 0.00 178.44 179.17 1x4r h SER 73 N 0.28 -0.70 0.00 -0.43 0.87 -1.86 -2.16 113.55 109.54 1x4r h SER 73 Ca -0.10 0.26 -0.01 0.00 -1.23 0.00 0.00 61.79 60.70 1x4r h SER 73 Cb 1.55 0.51 -0.00 0.00 -0.44 0.00 0.00 62.40 64.02 1x4r h SER 73 CO 0.18 -0.29 -1.69 1.07 -0.53 0.00 0.00 176.83 175.57 1x4r n THR 74 N -5.52 0.04 -2.43 2.23 5.66 -1.24 -5.03 114.28 107.98 1x4r n THR 74 Ca 0.15 -0.35 -0.06 0.00 -3.05 0.00 0.00 64.05 60.74 1x4r n THR 74 Cb 0.50 0.13 0.03 0.00 -1.55 0.00 0.00 70.33 69.44 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 -2.04 -2.49 -3.81 1.09 4.13 0.40 -4.92 115.26 107.62 1x4r n ASN 75 Ca -0.04 -0.24 -0.13 0.00 1.68 0.00 0.00 54.58 55.86 1x4r n ASN 75 Cb 0.41 -2.24 -0.14 0.00 -1.54 0.00 0.00 39.78 36.28 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 -3.14 -0.02 0.09 3.41 2.01 -0.54 -0.41 115.64 117.04 1x4r s THR 76 Ca 0.05 0.06 -0.08 0.00 0.31 0.00 0.00 61.69 62.03 1x4r s THR 76 Cb -0.01 -0.15 -0.06 0.00 0.01 0.00 0.00 72.50 72.29 1x4r s THR 76 CO 0.27 0.02 0.37 0.00 -0.69 0.00 0.00 174.62 174.60 1x4r s ALA 77 N 0.37 3.77 0.06 7.40 0.00 0.18 -1.30 121.76 132.23 1x4r s ALA 77 Ca -0.03 -0.47 -0.09 0.00 0.00 0.00 0.00 51.96 51.38 1x4r s ALA 77 Cb -0.04 -2.19 0.00 0.00 0.00 0.00 0.00 23.12 20.89 1x4r s ALA 77 CO -0.01 0.61 0.19 0.99 0.00 0.00 0.00 175.76 177.53 1x4r s THR 78 N -1.46 0.12 0.03 0.00 2.01 -0.43 -0.97 115.64 114.95 1x4r s THR 78 Ca 0.34 -1.01 -0.11 0.00 0.31 0.00 0.00 61.69 61.23 1x4r s THR 78 Cb -0.13 -1.06 0.01 0.00 0.01 0.00 0.00 72.50 71.32 1x4r s THR 78 CO 0.20 -0.56 0.23 0.00 -0.69 0.00 0.00 174.62 173.80 1x4r s ALA 79 N -3.02 -0.49 -2.00 7.40 0.00 -1.01 -0.24 121.76 122.40 1x4r s ALA 79 Ca -0.02 -0.14 0.14 0.00 0.00 0.00 0.00 51.96 51.94 1x4r s ALA 79 Cb 0.01 0.26 0.82 0.00 0.00 0.00 0.00 23.12 24.21 1x4r s ALA 79 CO -0.06 -0.36 1.24 -0.35 0.00 0.00 0.00 175.76 176.23 1x4r n PRO 80 N 0.76 0.49 0.05 0.00 -0.04 -1.26 -2.66 135.00 132.34 1x4r n PRO 80 Ca -0.19 0.00 -0.21 0.00 -0.04 0.00 0.00 63.50 63.05 1x4r n PRO 80 Cb 0.59 -1.44 -0.15 0.00 -0.04 0.00 0.00 33.50 32.46 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 0.34 0.00 0.54 4.20 -1.96 -3.48 115.11 114.75 1x4r h GLN 81 Ca 0.00 -0.58 0.00 0.00 0.06 0.00 0.00 58.65 58.13 1x4r h GLN 81 Cb 0.00 0.21 0.00 0.00 0.30 0.00 0.00 27.48 27.99 1x4r h GLN 81 CO 0.00 1.25 0.00 0.41 -0.67 0.00 0.00 178.83 179.82 1x4r n GLY 82 N 1.86 1.06 2.97 3.46 0.00 -1.09 -5.15 105.19 108.30 1x4r n GLY 82 Ca -0.25 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.58 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 0.73 0.00 1.61 1.11 -1.26 -5.04 119.66 116.82 1x4r s GLN 83 Ca 0.00 -0.23 0.01 0.00 0.01 0.00 0.00 55.36 55.15 1x4r s GLN 83 Cb 0.00 -0.71 -0.01 0.00 -1.01 0.00 0.00 33.01 31.29 1x4r s GLN 83 CO 0.00 0.09 -0.04 0.95 0.01 0.00 0.00 175.29 176.30 1x4r s THR 84 N 0.17 0.29 0.31 -0.19 -4.23 -1.26 -2.41 115.64 108.32 1x4r s THR 84 Ca -0.02 -0.26 0.03 0.00 -1.18 0.00 0.00 61.69 60.26 1x4r s THR 84 Cb -0.07 -0.27 -0.04 0.00 1.34 0.00 0.00 72.50 73.46 1x4r s THR 84 CO 0.00 0.01 0.14 -0.36 -0.54 0.00 0.00 174.62 173.87 1x4r s PHE 85 N -0.25 1.64 -0.16 3.99 0.08 -0.14 -4.57 117.98 118.58 1x4r s PHE 85 Ca -0.00 -1.30 0.01 0.00 0.12 0.00 0.00 56.93 55.76 1x4r s PHE 85 Cb -0.02 -0.94 0.00 0.00 -0.57 0.00 0.00 43.02 41.49 1x4r s PHE 85 CO -0.00 -0.42 -0.16 0.99 -0.10 0.00 0.00 175.22 175.52 1x4r s THR 86 N -3.55 2.53 -0.10 0.64 2.01 -1.11 0.48 115.64 116.53 1x4r s THR 86 Ca 0.34 -0.81 -0.11 0.00 0.31 0.00 0.00 61.69 61.42 1x4r s THR 86 Cb 0.05 -2.06 -0.05 0.00 0.01 0.00 0.00 72.50 70.46 1x4r s THR 86 CO 0.16 0.52 0.25 0.68 -0.69 0.00 0.00 174.62 175.54 1x4r s VAL 87 N 0.87 5.32 -0.01 3.82 -7.23 0.45 0.21 120.40 123.83 1x4r s VAL 87 Ca -0.04 0.46 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 33.23 1x4r s VAL 87 CO -0.01 0.54 -0.11 0.00 -0.31 0.00 0.00 175.10 175.20 1x4r s GLN 88 N -0.58 0.95 -0.18 4.82 -2.07 -0.19 -4.68 119.66 117.73 1x4r s GLN 88 Ca 0.17 -0.39 -0.08 0.00 -1.82 0.00 0.00 55.36 53.24 1x4r s GLN 88 Cb -0.13 -0.91 -0.04 0.00 -1.09 0.00 0.00 33.01 30.83 1x4r s GLN 88 CO 0.06 0.22 0.10 0.50 -1.32 0.00 0.00 175.29 174.85 1x4r s ARG 89 N -0.18 4.00 -0.06 9.60 3.52 -1.26 -2.40 118.95 132.17 1x4r s ARG 89 Ca 0.03 -0.27 -0.01 0.00 -0.13 0.00 0.00 55.73 55.35 1x4r s ARG 89 Cb -0.05 -3.29 0.03 0.00 -1.56 0.00 0.00 34.95 30.07 1x4r s ARG 89 CO -0.00 0.34 0.01 -0.51 -0.81 0.00 0.00 175.30 174.32 1x4r s LEU 90 N 0.22 0.68 0.37 -0.88 1.02 -0.36 -5.02 118.68 114.71 1x4r s LEU 90 Ca 0.06 -0.05 -0.21 0.00 0.02 0.00 0.00 54.13 53.94 1x4r s LEU 90 Cb -0.12 -0.36 -0.10 0.00 0.02 0.00 0.00 46.19 45.63 1x4r s LEU 90 CO -0.01 -0.17 0.90 0.54 0.02 0.00 0.00 176.35 177.63 1x4r s VAL 91 N 1.75 4.40 -0.43 -1.59 0.11 -1.26 -0.73 120.40 122.65 1x4r s VAL 91 Ca 0.01 1.49 0.03 0.00 -2.93 0.00 0.00 61.98 60.58 1x4r s VAL 91 Cb -0.13 -3.74 0.12 0.00 -1.53 0.00 0.00 36.38 31.10 1x4r s VAL 91 CO -0.04 -0.13 0.17 -0.54 -3.33 0.00 0.00 175.10 171.23 1x4r s LYS 92 N -2.73 1.60 0.20 1.54 -0.14 -1.25 -4.92 119.74 114.03 1x4r s LYS 92 Ca 0.56 -2.14 0.07 0.00 -1.36 0.00 0.00 55.97 53.10 1x4r s LYS 92 Cb -0.12 -3.03 -0.04 0.00 -1.68 0.00 0.00 37.83 32.95 1x4r s LYS 92 CO 0.17 -1.04 0.08 0.00 -0.76 0.00 0.00 175.35 173.80 1x4r s ALA 93 N 0.39 3.39 0.30 5.17 0.00 -1.26 -4.72 121.76 125.02 1x4r s ALA 93 Ca 0.14 -1.37 -0.16 0.00 0.00 0.00 0.00 51.96 50.57 1x4r s ALA 93 Cb -0.23 -1.14 -0.09 0.00 0.00 0.00 0.00 23.12 21.67 1x4r s ALA 93 CO -0.05 0.42 0.73 -1.12 0.00 0.00 0.00 175.76 175.74 1x4r s SER 94 N -3.26 6.84 -0.43 0.00 0.01 -1.26 -5.06 113.70 110.55 1x4r s SER 94 Ca 0.30 1.31 0.07 0.00 1.31 0.00 0.00 55.95 58.94 1x4r s SER 94 Cb -0.09 -2.38 0.18 0.00 0.21 0.00 0.00 66.02 63.93 1x4r s SER 94 CO 0.21 -0.15 0.59 -0.83 0.41 0.00 0.00 173.24 173.48 1x4r s GLY 95 N -2.12 -0.95 0.00 3.44 0.00 -1.26 -4.99 107.32 101.44 1x4r s GLY 95 Ca 0.51 -0.23 0.13 0.00 0.00 0.00 0.00 44.72 45.13 1x4r s GLY 95 CO 0.18 3.44 1.19 -1.55 0.00 0.00 0.00 173.10 176.36 1x4r n PRO 96 N 4.01 0.49 -0.29 2.90 -0.04 -1.26 -4.00 135.00 136.82 1x4r n PRO 96 Ca 0.13 0.00 0.12 0.00 -0.04 0.00 0.00 63.50 63.71 1x4r n PRO 96 Cb 0.54 -1.41 0.24 0.00 -0.04 0.00 0.00 33.50 32.83 1x4r n PRO 96 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1x4r n SER 97 N -0.91 -0.10 0.02 3.54 2.88 -1.26 0.12 113.62 117.91 1x4r n SER 97 Ca 0.10 1.41 -0.19 0.00 -1.33 0.00 0.00 58.87 58.86 1x4r n SER 97 Cb 0.04 -0.51 -0.14 0.00 -0.75 0.00 0.00 64.21 62.85 1x4r n SER 97 CO 0.00 0.00 0.00 0.77 -1.23 0.00 0.00 175.04 174.58 1x4r h SER 98 N 0.00 0.37 -0.00 -3.46 4.64 -2.05 -3.58 113.55 109.48 1x4r h SER 98 Ca 0.50 -0.95 0.00 0.00 -0.47 0.00 0.00 61.79 60.88 1x4r h SER 98 Cb 1.03 -0.12 0.00 0.00 -0.31 0.00 0.00 62.40 62.99 1x4r h SER 98 CO -0.79 1.35 0.00 0.61 -0.87 0.00 0.00 176.83 177.13