#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2x4r n ILE 1 N 0.00 1.68 -3.64 1.12 5.41 -1.26 -5.01 119.36 117.66 2x4r n ILE 1 Ca 0.00 -0.42 -0.11 0.00 1.00 0.00 0.00 62.75 63.22 2x4r n ILE 1 Cb 0.00 -1.84 -0.11 0.00 -0.71 0.00 0.00 39.64 36.98 2x4r n ILE 1 CO 0.00 0.00 0.00 -1.10 0.00 0.00 0.00 176.55 175.45 2x4r s GLN 2 N -1.53 0.24 0.08 0.38 -0.21 -1.25 -4.21 119.66 113.16 2x4r s GLN 2 Ca 0.57 0.86 0.08 0.00 0.02 0.00 0.00 55.36 56.89 2x4r s GLN 2 Cb -0.52 0.08 -0.04 0.00 1.00 0.00 0.00 33.01 33.54 2x4r s GLN 2 CO 0.59 -0.30 -0.17 1.03 -2.12 0.00 0.00 175.29 174.32 2x4r s ARG 3 N 2.52 1.96 0.05 2.91 0.52 -0.05 -4.92 118.95 121.93 2x4r s ARG 3 Ca 0.01 -1.07 -0.23 0.00 -0.52 0.00 0.00 55.73 53.92 2x4r s ARG 3 Cb -0.12 -2.17 -0.06 0.00 0.52 0.00 0.00 34.95 33.11 2x4r s ARG 3 CO -0.11 0.51 0.69 0.99 0.02 0.00 0.00 175.30 177.40 2x4r s THR 4 N -1.05 4.74 0.33 0.02 2.01 -1.25 -3.05 115.64 117.38 2x4r s THR 4 Ca 0.17 1.47 -0.29 0.00 0.31 0.00 0.00 61.69 63.36 2x4r s THR 4 Cb -0.11 -4.04 -0.10 0.00 0.01 0.00 0.00 72.50 68.26 2x4r s THR 4 CO 0.08 0.42 1.32 -2.84 -0.69 0.00 0.00 174.62 172.92 2x4r s PRO 5 N -0.36 4.33 -0.13 4.92 0.02 -1.26 -4.37 135.00 138.15 2x4r s PRO 5 Ca 0.35 2.25 -0.14 0.00 0.02 0.00 0.00 61.00 63.47 2x4r s PRO 5 Cb -0.20 -3.06 -0.05 0.00 0.02 0.00 0.00 34.50 31.21 2x4r s PRO 5 CO 0.21 -0.22 0.33 0.15 -0.33 0.00 0.00 177.00 177.14 2x4r s LYS 6 N -1.80 4.19 -0.11 5.54 1.02 0.18 -4.90 119.74 123.86 2x4r s LYS 6 Ca 0.49 0.17 0.02 0.00 0.02 0.00 0.00 55.97 56.68 2x4r s LYS 6 Cb -0.40 -3.39 -0.01 0.00 -0.52 0.00 0.00 37.83 33.51 2x4r s LYS 6 CO 0.54 0.30 -0.19 0.42 -0.92 0.00 0.00 175.35 175.50 2x4r s ILE 7 N 0.25 2.52 -0.08 2.17 1.01 -1.26 -1.60 121.20 124.21 2x4r s ILE 7 Ca 0.19 -0.86 0.04 0.00 0.00 0.00 0.00 60.65 60.01 2x4r s ILE 7 Cb -0.14 -2.01 0.00 0.00 0.01 0.00 0.00 42.46 40.33 2x4r s ILE 7 CO 0.06 0.55 -0.20 -1.10 0.00 0.00 0.00 174.94 174.24 2x4r s GLN 8 N 0.31 2.54 -0.15 2.79 -0.21 -0.03 -4.98 119.66 119.92 2x4r s GLN 8 Ca -0.14 -0.72 0.01 0.00 0.02 0.00 0.00 55.36 54.52 2x4r s GLN 8 Cb -0.17 -1.97 0.00 0.00 1.00 0.00 0.00 33.01 31.87 2x4r s GLN 8 CO 0.07 0.15 -0.17 0.08 -2.12 0.00 0.00 175.29 173.30 2x4r s VAL 9 N 0.40 2.51 0.22 1.09 1.01 -1.26 -0.92 120.40 123.45 2x4r s VAL 9 Ca -0.16 -0.82 -0.23 0.00 0.00 0.00 0.00 61.98 60.77 2x4r s VAL 9 Cb -0.17 -2.05 0.05 0.00 0.00 0.00 0.00 36.38 34.21 2x4r s VAL 9 CO 0.07 0.52 0.85 -0.72 0.00 0.00 0.00 175.10 175.82 2x4r s TYR 10 N 0.85 -0.13 0.17 5.22 -0.85 -1.16 -4.58 117.35 116.87 2x4r s TYR 10 Ca -0.05 -0.27 0.06 0.00 -0.52 0.00 0.00 57.07 56.28 2x4r s TYR 10 Cb -0.15 0.69 -0.04 0.00 0.38 0.00 0.00 41.96 42.84 2x4r s TYR 10 CO -0.01 -1.06 0.10 -1.54 -1.52 0.00 0.00 175.55 171.52 2x4r s SER 11 N -2.97 5.30 0.09 -0.18 1.04 -1.26 -0.84 113.70 114.89 2x4r s SER 11 Ca 0.12 -0.20 -0.21 0.00 0.48 0.00 0.00 55.95 56.14 2x4r s SER 11 Cb -0.04 -1.32 -0.11 0.00 0.10 0.00 0.00 66.02 64.65 2x4r s SER 11 CO 0.05 0.08 1.69 -0.09 0.98 0.00 0.00 173.24 175.94 2x4r h ARG 12 N 2.52 0.15 -5.85 4.02 2.43 -1.71 -3.44 114.38 112.49 2x4r h ARG 12 Ca -0.47 -0.02 -0.58 0.00 -0.81 0.00 0.00 59.98 58.10 2x4r h ARG 12 Cb 1.20 -0.03 -0.08 0.00 -0.42 0.00 0.00 29.97 30.64 2x4r h ARG 12 CO 0.62 0.18 -0.46 -1.01 -1.51 0.00 0.00 179.97 177.79 2x4r s HIS 13 N -5.87 2.40 0.39 2.20 3.76 -1.26 -5.04 115.29 111.86 2x4r s HIS 13 Ca -0.13 -0.65 -0.26 0.00 -0.15 0.00 0.00 55.06 53.86 2x4r s HIS 13 Cb 0.07 -1.93 -0.11 0.00 1.11 0.00 0.00 32.58 31.71 2x4r s HIS 13 CO 0.68 0.07 1.22 -2.30 -0.85 0.00 0.00 174.74 173.56 2x4r n PRO 14 N -1.34 1.86 -2.37 8.40 -0.02 -1.26 -4.92 135.00 135.36 2x4r n PRO 14 Ca -0.03 0.66 -0.43 0.00 -2.02 0.00 0.00 63.50 61.69 2x4r n PRO 14 Cb 0.65 -2.27 -0.02 0.00 -0.02 0.00 0.00 33.50 31.83 2x4r n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2x4r s ALA 15 N -1.17 3.57 -0.09 3.55 0.00 -1.26 -5.01 121.76 121.35 2x4r s ALA 15 Ca 0.59 0.42 -0.00 0.00 0.00 0.00 0.00 51.96 52.97 2x4r s ALA 15 Cb -0.55 -3.68 0.02 0.00 0.00 0.00 0.00 23.12 18.92 2x4r s ALA 15 CO 0.59 -1.37 -0.05 -1.21 0.00 0.00 0.00 175.76 173.72 2x4r s GLU 16 N 3.77 1.13 0.22 0.00 2.02 -1.26 -5.10 118.70 119.48 2x4r s GLU 16 Ca 0.58 -0.11 -0.32 0.00 0.02 0.00 0.00 54.97 55.14 2x4r s GLU 16 Cb -0.22 -1.28 -0.14 0.00 0.10 0.00 0.00 34.13 32.59 2x4r s GLU 16 CO 0.19 -0.25 1.30 0.09 0.02 0.00 0.00 175.26 176.61 2x4r n ASN 17 N 4.87 2.18 0.00 -0.19 4.13 -1.26 -1.12 115.26 123.87 2x4r n ASN 17 Ca -0.12 1.14 0.00 0.00 1.68 0.00 0.00 54.58 57.28 2x4r n ASN 17 Cb 0.50 -1.34 0.00 0.00 -1.54 0.00 0.00 39.78 37.40 2x4r n ASN 17 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 2x4r n GLY 18 N 2.07 0.38 3.41 7.41 0.00 -0.42 -5.00 105.19 113.05 2x4r n GLY 18 Ca 0.13 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.82 2x4r n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2x4r s LYS 19 N -0.59 2.67 0.57 1.61 1.02 -0.28 -5.02 119.74 119.72 2x4r s LYS 19 Ca 0.00 -0.74 -0.18 0.00 0.02 0.00 0.00 55.97 55.07 2x4r s LYS 19 Cb 0.00 -2.38 -0.05 0.00 -0.52 0.00 0.00 37.83 34.89 2x4r s LYS 19 CO 0.00 0.50 1.12 0.45 -0.92 0.00 0.00 175.35 176.50 2x4r s SER 20 N -0.42 5.59 0.24 2.83 0.15 -1.26 -3.86 113.70 116.97 2x4r s SER 20 Ca 0.05 2.13 -0.17 0.00 0.70 0.00 0.00 55.95 58.65 2x4r s SER 20 Cb -0.12 -2.57 0.06 0.00 -1.71 0.00 0.00 66.02 61.68 2x4r s SER 20 CO 0.02 -1.30 0.86 -3.20 1.20 0.00 0.00 173.24 170.82 2x4r n ASN 21 N -1.56 -1.78 -4.19 5.45 2.85 -0.10 -5.00 115.26 110.95 2x4r n ASN 21 Ca 0.11 -2.06 -0.29 0.00 -0.11 0.00 0.00 54.58 52.23 2x4r n ASN 21 Cb 0.51 2.92 -0.16 0.00 1.24 0.00 0.00 39.78 44.29 2x4r n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 2x4r s PHE 22 N -2.57 2.10 -0.32 1.20 0.08 -1.26 -0.68 117.98 116.53 2x4r s PHE 22 Ca 0.19 -0.69 -0.16 0.00 0.12 0.00 0.00 56.93 56.39 2x4r s PHE 22 Cb -0.03 -1.41 -0.02 0.00 -0.57 0.00 0.00 43.02 40.99 2x4r s PHE 22 CO 0.07 -0.24 0.39 -1.17 -0.10 0.00 0.00 175.22 174.17 2x4r s LEU 23 N 0.09 4.31 0.19 -0.37 2.96 0.11 -1.64 118.68 124.33 2x4r s LEU 23 Ca -0.08 -0.05 0.05 0.00 -0.22 0.00 0.00 54.13 53.83 2x4r s LEU 23 Cb -0.14 -2.40 -0.04 0.00 0.50 0.00 0.00 46.19 44.11 2x4r s LEU 23 CO 0.04 -0.32 0.23 0.20 -1.32 0.00 0.00 176.35 175.19 2x4r s ASN 24 N 1.71 5.89 -0.23 3.68 0.01 -0.02 -1.73 114.94 124.25 2x4r s ASN 24 Ca 0.14 -0.04 -0.04 0.00 -0.71 0.00 0.00 52.86 52.21 2x4r s ASN 24 Cb -0.16 -1.64 0.09 0.00 0.41 0.00 0.00 41.25 39.95 2x4r s ASN 24 CO 0.11 0.01 0.16 0.00 -1.51 0.00 0.00 177.10 175.87 2x4r s TYR 26 N 2.19 3.29 -0.12 0.00 5.04 -0.10 -1.04 117.35 126.62 2x4r s TYR 26 Ca 0.06 0.67 0.02 0.00 -2.44 0.00 0.00 57.07 55.38 2x4r s TYR 26 Cb -0.16 -2.71 -0.01 0.00 0.35 0.00 0.00 41.96 39.43 2x4r s TYR 26 CO -0.23 -0.25 -0.17 0.08 -1.34 0.00 0.00 175.55 173.65 2x4r s VAL 27 N 2.18 2.68 0.13 3.14 1.01 -0.13 -0.85 120.40 128.57 2x4r s VAL 27 Ca 0.22 -0.80 -0.09 0.00 0.00 0.00 0.00 61.98 61.31 2x4r s VAL 27 Cb -0.16 -2.09 -0.00 0.00 0.00 0.00 0.00 36.38 34.13 2x4r s VAL 27 CO 0.09 0.54 0.25 -0.94 0.00 0.00 0.00 175.10 175.04 2x4r s SER 28 N 0.30 0.06 -0.02 3.32 1.04 -0.63 0.33 113.70 118.10 2x4r s SER 28 Ca -0.13 -0.74 0.00 0.00 0.48 0.00 0.00 55.95 55.56 2x4r s SER 28 Cb -0.16 0.40 0.00 0.00 0.10 0.00 0.00 66.02 66.35 2x4r s SER 28 CO 0.07 -0.82 0.00 0.61 0.98 0.00 0.00 173.24 174.08 2x4r n GLY 29 N -0.15 0.42 3.84 7.32 0.00 -0.32 0.48 105.19 116.78 2x4r n GLY 29 Ca -0.11 -0.78 -0.31 0.00 0.00 0.00 0.00 46.02 44.81 2x4r n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2x4r s PHE 30 N -2.00 3.34 -0.28 1.61 -0.71 -1.17 -3.92 117.98 114.85 2x4r s PHE 30 Ca 0.00 0.16 -0.20 0.00 -1.04 0.00 0.00 56.93 55.85 2x4r s PHE 30 Cb 0.00 -1.69 0.09 0.00 -1.21 0.00 0.00 43.02 40.21 2x4r s PHE 30 CO 0.00 0.55 0.77 -1.58 -1.34 0.00 0.00 175.22 173.63 2x4r s HIS 31 N -1.43 -0.86 0.34 3.49 2.46 -1.17 -0.85 115.29 117.27 2x4r s HIS 31 Ca 0.31 1.84 -0.06 0.00 0.47 0.00 0.00 55.06 57.63 2x4r s HIS 31 Cb -0.13 0.46 0.09 0.00 -0.13 0.00 0.00 32.58 32.87 2x4r s HIS 31 CO 0.24 -0.42 0.22 -2.30 -2.47 0.00 0.00 174.74 170.01 2x4r n PRO 32 N 3.51 -2.51 0.06 2.88 -0.02 -1.26 -0.87 135.00 136.79 2x4r n PRO 32 Ca -0.17 -0.36 0.12 0.00 -2.02 0.00 0.00 63.50 61.07 2x4r n PRO 32 Cb 0.57 -0.45 0.17 0.00 -0.02 0.00 0.00 33.50 33.78 2x4r n PRO 32 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 2x4r h SER 33 N -2.24 0.00 -2.64 2.55 4.64 -2.00 -3.45 113.55 110.41 2x4r h SER 33 Ca -0.10 -0.20 -0.57 0.00 -0.47 0.00 0.00 61.79 60.46 2x4r h SER 33 Cb 0.32 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.38 2x4r h SER 33 CO 0.06 0.10 1.27 -1.81 -0.87 0.00 0.00 176.83 175.58 2x4r s ASP 34 N -4.28 5.86 -0.02 4.97 1.01 -1.26 -4.94 116.67 118.01 2x4r s ASP 34 Ca 0.06 1.21 -0.01 0.00 0.71 0.00 0.00 52.55 54.52 2x4r s ASP 34 Cb 0.13 -2.53 0.01 0.00 1.01 0.00 0.00 42.92 41.55 2x4r s ASP 34 CO 0.72 -1.75 0.05 -0.51 0.21 0.00 0.00 175.17 173.89 2x4r s ILE 35 N 7.00 -0.01 -0.31 0.77 2.07 -1.26 -4.57 121.20 124.89 2x4r s ILE 35 Ca 0.78 0.05 -0.07 0.00 -1.41 0.00 0.00 60.65 60.01 2x4r s ILE 35 Cb -0.21 -0.08 0.02 0.00 0.13 0.00 0.00 42.46 42.31 2x4r s ILE 35 CO 0.33 0.02 0.09 -1.61 -1.91 0.00 0.00 174.94 171.85 2x4r s GLU 36 N 0.29 2.93 -0.18 3.50 8.01 -0.60 -4.99 118.70 127.67 2x4r s GLU 36 Ca -0.02 -0.96 0.01 0.00 0.01 0.00 0.00 54.97 54.00 2x4r s GLU 36 Cb -0.03 -3.40 0.02 0.00 -4.31 0.00 0.00 34.13 26.41 2x4r s GLU 36 CO -0.01 -0.52 -0.18 0.08 0.01 0.00 0.00 175.26 174.64 2x4r s VAL 37 N 1.47 1.96 -0.07 2.63 1.01 -1.26 -0.34 120.40 125.78 2x4r s VAL 37 Ca 0.01 -0.92 0.05 0.00 0.00 0.00 0.00 61.98 61.12 2x4r s VAL 37 Cb -0.18 -1.80 -0.01 0.00 0.00 0.00 0.00 36.38 34.39 2x4r s VAL 37 CO 0.02 0.48 -0.24 -1.81 0.00 0.00 0.00 175.10 173.56 2x4r s ASP 38 N 1.32 3.14 -0.12 3.32 1.01 0.03 -4.99 116.67 120.39 2x4r s ASP 38 Ca 0.04 -0.51 -0.11 0.00 0.71 0.00 0.00 52.55 52.68 2x4r s ASP 38 Cb -0.13 -1.04 -0.05 0.00 1.01 0.00 0.00 42.92 42.71 2x4r s ASP 38 CO -0.12 0.22 0.24 -0.76 0.21 0.00 0.00 175.17 174.96 2x4r s LEU 39 N -0.01 4.34 0.06 1.23 1.43 -1.26 0.20 118.68 124.67 2x4r s LEU 39 Ca -0.08 0.56 0.08 0.00 -1.03 0.00 0.00 54.13 53.66 2x4r s LEU 39 Cb -0.15 -2.27 -0.03 0.00 0.03 0.00 0.00 46.19 43.77 2x4r s LEU 39 CO 0.05 0.28 -0.22 -0.76 0.23 0.00 0.00 176.35 175.93 2x4r s LEU 40 N -0.45 2.46 -0.32 1.79 1.43 0.27 -1.13 118.68 122.72 2x4r s LEU 40 Ca 0.16 -0.52 0.03 0.00 -1.03 0.00 0.00 54.13 52.77 2x4r s LEU 40 Cb -0.13 -1.42 0.09 0.00 0.03 0.00 0.00 46.19 44.76 2x4r s LEU 40 CO 0.05 0.24 0.04 -0.75 0.23 0.00 0.00 176.35 176.16 2x4r s LYS 41 N -1.53 1.45 -1.69 1.70 2.20 -0.61 -2.05 119.74 119.21 2x4r s LYS 41 Ca 0.14 -1.68 0.00 0.00 -0.36 0.00 0.00 55.97 54.07 2x4r s LYS 41 Cb -0.10 -2.98 0.00 0.00 -1.51 0.00 0.00 37.83 33.24 2x4r s LYS 41 CO 0.05 -0.90 0.00 0.09 -0.36 0.00 0.00 175.35 174.23 2x4r n ASN 42 N 4.37 -5.44 0.00 1.43 5.03 -0.53 -2.87 115.26 117.25 2x4r n ASN 42 Ca 0.01 0.07 0.00 0.00 0.87 0.00 0.00 54.58 55.53 2x4r n ASN 42 Cb 0.42 -4.51 0.00 0.00 -1.02 0.00 0.00 39.78 34.67 2x4r n ASN 42 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 2x4r n GLY 43 N -0.95 0.50 3.63 7.41 0.00 -1.26 -5.05 105.19 109.47 2x4r n GLY 43 Ca -0.22 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.46 2x4r n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2x4r s GLU 44 N -0.70 3.58 -0.34 1.61 2.02 -1.14 -5.02 118.70 118.72 2x4r s GLU 44 Ca 0.00 -0.39 -0.28 0.00 0.02 0.00 0.00 54.97 54.31 2x4r s GLU 44 Cb 0.00 -3.01 -0.07 0.00 0.10 0.00 0.00 34.13 31.15 2x4r s GLU 44 CO 0.00 0.42 2.30 0.54 0.02 0.00 0.00 175.26 178.54 2x4r n ARG 45 N 3.04 1.51 -1.89 1.61 1.74 -1.26 -1.58 116.66 119.82 2x4r n ARG 45 Ca -0.18 0.32 -0.41 0.00 -0.77 0.00 0.00 57.85 56.81 2x4r n ARG 45 Cb 0.53 -3.15 -0.01 0.00 -1.02 0.00 0.00 32.46 28.80 2x4r n ARG 45 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 2x4r s ILE 46 N 9.43 2.30 -0.12 0.55 1.01 -0.29 -4.97 121.20 129.12 2x4r s ILE 46 Ca 1.02 0.27 -0.17 0.00 0.00 0.00 0.00 60.65 61.78 2x4r s ILE 46 Cb -0.38 -3.18 -0.15 0.00 0.01 0.00 0.00 42.46 38.76 2x4r s ILE 46 CO 0.35 0.06 0.48 -0.33 0.00 0.00 0.00 174.94 175.49 2x4r h GLU 47 N 3.99 -0.02 -2.34 2.79 5.08 -1.92 -3.39 114.58 118.78 2x4r h GLU 47 Ca -0.48 0.00 -0.51 0.00 -1.00 0.00 0.00 59.36 57.36 2x4r h GLU 47 Cb 1.23 0.00 -0.10 0.00 0.50 0.00 0.00 28.75 30.38 2x4r h GLU 47 CO 0.71 0.55 1.35 1.17 -1.00 0.00 0.00 179.01 181.79 2x4r n LYS 48 N -4.70 3.10 -3.45 2.33 4.81 -1.26 -4.92 118.16 114.07 2x4r n LYS 48 Ca -0.06 -2.26 -0.40 0.00 -0.87 0.00 0.00 58.31 54.72 2x4r n LYS 48 Cb 0.27 -2.35 -0.10 0.00 0.02 0.00 0.00 35.03 32.88 2x4r n LYS 48 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 2x4r s VAL 49 N -0.33 5.21 0.26 3.15 1.01 -1.26 -4.77 120.40 123.66 2x4r s VAL 49 Ca 0.62 0.09 0.06 0.00 0.00 0.00 0.00 61.98 62.75 2x4r s VAL 49 Cb 0.28 -3.75 -0.03 0.00 0.00 0.00 0.00 36.38 32.88 2x4r s VAL 49 CO -0.10 -0.00 0.28 -1.61 0.00 0.00 0.00 175.10 173.67 2x4r s GLU 50 N 1.94 3.11 0.26 2.72 2.02 -0.90 -4.91 118.70 122.95 2x4r s GLU 50 Ca 0.11 -0.96 0.03 0.00 0.02 0.00 0.00 54.97 54.17 2x4r s GLU 50 Cb -0.17 -2.69 -0.06 0.00 0.10 0.00 0.00 34.13 31.31 2x4r s GLU 50 CO 0.11 0.36 0.03 -3.38 0.02 0.00 0.00 175.26 172.40 2x4r s HIS 51 N -2.09 1.68 0.83 1.61 -3.43 -1.26 -1.03 115.29 111.59 2x4r s HIS 51 Ca 0.35 -0.98 -0.11 0.00 -0.80 0.00 0.00 55.06 53.52 2x4r s HIS 51 Cb -0.08 -1.01 0.12 0.00 -1.43 0.00 0.00 32.58 30.17 2x4r s HIS 51 CO 0.27 -0.07 1.17 -1.54 -2.00 0.00 0.00 174.74 172.57 2x4r s SER 52 N -3.36 4.10 0.13 7.38 1.04 -0.51 -5.00 113.70 117.48 2x4r s SER 52 Ca 0.33 0.43 -0.27 0.00 0.48 0.00 0.00 55.95 56.91 2x4r s SER 52 Cb 0.07 -0.79 -0.07 0.00 0.10 0.00 0.00 66.02 65.33 2x4r s SER 52 CO 0.12 -2.11 0.83 -1.81 0.98 0.00 0.00 173.24 171.25 2x4r s ASP 53 N -4.68 7.40 -0.12 7.02 1.01 -1.26 -4.73 116.67 121.31 2x4r s ASP 53 Ca 0.66 1.66 -0.35 0.00 0.71 0.00 0.00 52.55 55.23 2x4r s ASP 53 Cb -0.08 -2.52 -0.13 0.00 1.01 0.00 0.00 42.92 41.20 2x4r s ASP 53 CO 0.49 0.09 1.83 -0.11 0.21 0.00 0.00 175.17 177.68 2x4r n LEU 54 N 2.18 3.18 -4.50 1.23 7.94 -1.26 -4.95 117.00 120.82 2x4r n LEU 54 Ca -0.03 1.00 -0.26 0.00 -1.11 0.00 0.00 56.01 55.62 2x4r n LEU 54 Cb 0.49 -1.32 -0.08 0.00 0.53 0.00 0.00 43.42 43.04 2x4r n LEU 54 CO 0.48 -0.16 -0.17 -0.55 -1.11 0.00 0.00 177.39 175.88 2x4r s SER 55 N 3.77 2.75 0.16 1.96 0.15 -1.22 -5.03 113.70 116.23 2x4r s SER 55 Ca 0.93 -1.73 -0.06 0.00 0.70 0.00 0.00 55.95 55.79 2x4r s SER 55 Cb -0.78 0.59 -0.02 0.00 -1.71 0.00 0.00 66.02 64.10 2x4r s SER 55 CO 0.54 -0.99 0.22 0.72 1.20 0.00 0.00 173.24 174.92 2x4r s PHE 56 N -3.21 0.57 0.46 3.44 -0.12 -1.26 -1.43 117.98 116.44 2x4r s PHE 56 Ca 0.24 -0.93 0.08 0.00 -0.05 0.00 0.00 56.93 56.27 2x4r s PHE 56 Cb 0.02 -0.20 0.08 0.00 -0.63 0.00 0.00 43.02 42.29 2x4r s PHE 56 CO 0.16 -0.67 0.64 0.43 -0.05 0.00 0.00 175.22 175.74 2x4r n SER 57 N -0.19 1.68 -0.01 1.98 7.64 -0.32 -4.94 113.62 119.47 2x4r n SER 57 Ca -0.06 -2.23 0.09 0.00 1.01 0.00 0.00 58.87 57.69 2x4r n SER 57 Cb 0.63 -0.34 0.51 0.00 -1.01 0.00 0.00 64.21 64.00 2x4r n SER 57 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 2x4r h LYS 58 N 0.00 0.37 -0.18 1.43 3.64 -2.03 0.78 116.57 120.58 2x4r h LYS 58 Ca -0.22 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.14 2x4r h LYS 58 Cb 1.00 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 32.73 2x4r h LYS 58 CO 0.31 0.24 0.00 -0.40 -2.27 0.00 0.00 179.45 177.33 2x4r n ASP 59 N -4.48 1.04 0.00 4.20 5.68 -1.26 -4.90 116.55 116.83 2x4r n ASP 59 Ca 0.06 -1.91 0.00 0.00 -0.50 0.00 0.00 54.79 52.44 2x4r n ASP 59 Cb 0.25 -0.12 0.00 0.00 -1.14 0.00 0.00 41.12 40.11 2x4r n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 2x4r n TRP 60 N 0.03 0.00 -2.50 2.11 7.02 0.27 -5.02 117.44 119.34 2x4r n TRP 60 Ca 0.09 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.20 2x4r n TRP 60 Cb 0.18 0.00 -0.03 0.00 -2.42 0.00 0.00 31.31 29.03 2x4r n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 2x4r s SER 61 N -3.27 6.59 0.33 -0.99 1.04 -1.26 -4.62 113.70 111.52 2x4r s SER 61 Ca 0.00 2.05 -0.16 0.00 0.48 0.00 0.00 55.95 58.32 2x4r s SER 61 Cb 0.00 -2.58 -0.09 0.00 0.10 0.00 0.00 66.02 63.45 2x4r s SER 61 CO 0.00 -0.61 0.77 -0.36 0.98 0.00 0.00 173.24 174.02 2x4r s PHE 62 N -1.71 3.39 0.08 5.02 0.08 -0.03 -1.17 117.98 123.64 2x4r s PHE 62 Ca 0.61 1.30 0.05 0.00 0.12 0.00 0.00 56.93 59.00 2x4r s PHE 62 Cb -0.22 -2.60 -0.03 0.00 -0.57 0.00 0.00 43.02 39.61 2x4r s PHE 62 CO 0.27 0.09 -0.13 1.52 -0.10 0.00 0.00 175.22 176.87 2x4r s TYR 63 N -1.96 1.17 -0.05 0.36 -0.85 -0.51 -1.17 117.35 114.34 2x4r s TYR 63 Ca 0.54 -0.49 -0.10 0.00 -0.52 0.00 0.00 57.07 56.50 2x4r s TYR 63 Cb -0.11 -0.66 0.02 0.00 0.38 0.00 0.00 41.96 41.59 2x4r s TYR 63 CO 0.17 0.05 0.23 -0.51 -1.52 0.00 0.00 175.55 173.97 2x4r s LEU 64 N -1.86 1.15 -0.21 -3.49 1.43 0.15 -3.45 118.68 112.41 2x4r s LEU 64 Ca -0.01 0.20 -0.03 0.00 -1.03 0.00 0.00 54.13 53.26 2x4r s LEU 64 Cb -0.09 0.90 -0.01 0.00 0.03 0.00 0.00 46.19 47.02 2x4r s LEU 64 CO 0.02 -0.25 -0.07 -0.22 0.23 0.00 0.00 176.35 176.06 2x4r s LEU 65 N -0.65 2.80 -0.12 1.79 2.96 -1.26 -0.95 118.68 123.24 2x4r s LEU 65 Ca -0.07 -0.42 -0.05 0.00 -0.22 0.00 0.00 54.13 53.37 2x4r s LEU 65 Cb -0.04 -1.70 -0.04 0.00 0.50 0.00 0.00 46.19 44.91 2x4r s LEU 65 CO 0.02 -0.00 0.07 -0.31 -1.32 0.00 0.00 176.35 174.80 2x4r s TYR 66 N 1.38 3.36 0.12 5.38 2.02 -0.20 -1.42 117.35 127.98 2x4r s TYR 66 Ca 0.05 0.31 -0.14 0.00 -0.37 0.00 0.00 57.07 56.92 2x4r s TYR 66 Cb -0.14 -1.92 0.02 0.00 -0.40 0.00 0.00 41.96 39.53 2x4r s TYR 66 CO -0.04 0.51 0.34 1.52 -1.57 0.00 0.00 175.55 176.32 2x4r s TYR 67 N -0.67 -0.10 -0.16 2.71 -0.85 -0.20 0.48 117.35 118.57 2x4r s TYR 67 Ca 0.12 -0.25 -0.28 0.00 -0.52 0.00 0.00 57.07 56.13 2x4r s TYR 67 Cb -0.12 0.17 0.07 0.00 0.38 0.00 0.00 41.96 42.46 2x4r s TYR 67 CO 0.02 -0.66 0.71 -0.08 -1.52 0.00 0.00 175.55 174.02 2x4r s THR 68 N -3.82 0.00 -0.12 -3.49 -1.32 -0.71 -2.12 115.64 104.06 2x4r s THR 68 Ca 0.04 0.00 -0.30 0.00 -1.21 0.00 0.00 61.69 60.22 2x4r s THR 68 Cb 0.03 -1.00 -0.02 0.00 -1.51 0.00 0.00 72.50 70.00 2x4r s THR 68 CO -0.11 0.00 1.22 -0.70 -2.21 0.00 0.00 174.62 172.82 2x4r s GLU 69 N -0.45 4.29 0.06 7.08 2.12 -1.26 0.07 118.70 130.61 2x4r s GLU 69 Ca -0.06 1.65 -0.04 0.00 0.36 0.00 0.00 54.97 56.88 2x4r s GLU 69 Cb -0.02 -3.66 -0.02 0.00 0.26 0.00 0.00 34.13 30.68 2x4r s GLU 69 CO 0.05 -0.58 0.05 -0.59 -0.54 0.00 0.00 175.26 173.66 2x4r s PHE 70 N 2.89 0.35 -0.30 5.30 -0.00 0.15 -4.92 117.98 121.45 2x4r s PHE 70 Ca 0.55 -0.81 -0.04 0.00 -0.00 0.00 0.00 56.93 56.63 2x4r s PHE 70 Cb -0.23 -0.25 0.03 0.00 -0.00 0.00 0.00 43.02 42.58 2x4r s PHE 70 CO 0.17 -0.41 0.03 0.99 -0.00 0.00 0.00 175.22 176.00 2x4r s THR 71 N -3.56 3.35 0.38 -4.49 2.01 -1.26 -0.92 115.64 111.14 2x4r s THR 71 Ca 0.03 -1.10 -0.28 0.00 0.31 0.00 0.00 61.69 60.66 2x4r s THR 71 Cb 0.05 -2.82 -0.11 0.00 0.01 0.00 0.00 72.50 69.63 2x4r s THR 71 CO -0.09 -0.01 1.50 -2.84 -0.69 0.00 0.00 174.62 172.48 2x4r s PRO 72 N 1.36 4.10 0.00 4.92 0.02 -1.25 -4.84 135.00 139.31 2x4r s PRO 72 Ca -0.02 2.59 0.00 0.00 0.02 0.00 0.00 61.00 63.59 2x4r s PRO 72 Cb -0.18 -2.97 0.00 0.00 0.02 0.00 0.00 34.50 31.37 2x4r s PRO 72 CO -0.00 -0.55 0.00 0.25 -0.33 0.00 0.00 177.00 176.37 2x4r n THR 73 N 0.48 0.00 -0.11 0.99 -2.24 -1.26 -1.30 114.28 110.84 2x4r n THR 73 Ca 0.01 0.00 -0.25 0.00 -2.27 0.00 0.00 64.05 61.55 2x4r n THR 73 Cb 0.39 0.00 -0.11 0.00 -2.10 0.00 0.00 70.33 68.51 2x4r n THR 73 CO 0.00 0.00 0.00 1.21 -0.57 0.00 0.00 175.07 175.71 2x4r n GLU 74 N 0.00 0.60 -0.63 -0.78 2.13 -1.26 -4.40 120.64 116.29 2x4r n GLU 74 Ca 0.00 0.40 0.06 0.00 0.66 0.00 0.00 57.16 58.28 2x4r n GLU 74 Cb 0.00 -1.64 0.30 0.00 0.27 0.00 0.00 31.44 30.37 2x4r n GLU 74 CO 0.00 0.00 0.00 1.63 -0.41 0.00 0.00 177.13 178.35 2x4r n LYS 75 N -4.19 3.75 -3.59 5.31 5.02 -1.26 -4.84 118.16 118.36 2x4r n LYS 75 Ca -0.41 -2.32 -0.40 0.00 -2.02 0.00 0.00 58.31 53.15 2x4r n LYS 75 Cb 0.81 -2.01 -0.11 0.00 -0.02 0.00 0.00 35.03 33.71 2x4r n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 2x4r s ASP 76 N -0.63 5.81 0.39 4.39 1.01 -1.26 -5.05 116.67 121.32 2x4r s ASP 76 Ca 0.41 -0.56 -0.16 0.00 0.71 0.00 0.00 52.55 52.95 2x4r s ASP 76 Cb 0.30 -2.07 -0.09 0.00 1.01 0.00 0.00 42.92 42.07 2x4r s ASP 76 CO 0.13 -0.25 0.82 -1.61 0.21 0.00 0.00 175.17 174.48 2x4r s GLU 77 N 1.65 4.02 -0.01 8.23 2.02 -1.26 -4.85 118.70 128.50 2x4r s GLU 77 Ca 0.05 0.78 -0.04 0.00 0.02 0.00 0.00 54.97 55.78 2x4r s GLU 77 Cb -0.18 -2.33 0.00 0.00 0.10 0.00 0.00 34.13 31.73 2x4r s GLU 77 CO 0.08 0.03 0.09 0.71 0.02 0.00 0.00 175.26 176.19 2x4r s TYR 78 N -2.17 0.02 0.28 1.61 2.02 -1.26 -1.45 117.35 116.40 2x4r s TYR 78 Ca 0.56 -0.04 -0.14 0.00 -0.37 0.00 0.00 57.07 57.09 2x4r s TYR 78 Cb -0.10 -0.04 0.01 0.00 -0.40 0.00 0.00 41.96 41.43 2x4r s TYR 78 CO 0.20 -0.17 0.57 0.00 -1.57 0.00 0.00 175.55 174.59 2x4r s ALA 79 N -0.77 -0.40 -0.12 3.71 0.00 -0.87 -0.68 121.76 122.62 2x4r s ALA 79 Ca -0.09 -0.81 0.02 0.00 0.00 0.00 0.00 51.96 51.08 2x4r s ALA 79 Cb -0.05 0.98 0.01 0.00 0.00 0.00 0.00 23.12 24.07 2x4r s ALA 79 CO 0.00 -0.91 -0.17 0.00 0.00 0.00 0.00 175.76 174.69 2x4r s ARG 81 N 0.98 3.56 -0.10 0.00 3.52 0.13 -0.99 118.95 126.05 2x4r s ARG 81 Ca -0.06 -0.58 0.01 0.00 -0.13 0.00 0.00 55.73 54.98 2x4r s ARG 81 Cb -0.15 -3.61 -0.02 0.00 -1.56 0.00 0.00 34.95 29.61 2x4r s ARG 81 CO -0.02 -0.34 -0.13 0.08 -0.81 0.00 0.00 175.30 174.08 2x4r s VAL 82 N 1.67 3.14 -0.08 7.11 1.01 -0.82 -0.79 120.40 131.64 2x4r s VAL 82 Ca 0.06 -0.66 0.03 0.00 0.00 0.00 0.00 61.98 61.41 2x4r s VAL 82 Cb -0.17 -2.29 0.01 0.00 0.00 0.00 0.00 36.38 33.93 2x4r s VAL 82 CO 0.08 0.55 -0.18 0.21 0.00 0.00 0.00 175.10 175.76 2x4r s ASN 83 N -0.08 2.39 0.09 3.32 3.84 0.53 -1.67 114.94 123.36 2x4r s ASN 83 Ca -0.02 -0.42 -0.12 0.00 0.21 0.00 0.00 52.86 52.51 2x4r s ASN 83 Cb -0.14 -1.08 0.01 0.00 -0.55 0.00 0.00 41.25 39.50 2x4r s ASN 83 CO 0.04 0.10 0.27 -2.28 -2.79 0.00 0.00 177.10 172.44 2x4r s HIS 84 N 0.49 -0.01 0.20 0.43 5.65 -1.26 -1.56 115.29 119.24 2x4r s HIS 84 Ca -0.16 -0.33 0.33 0.00 0.25 0.00 0.00 55.06 55.15 2x4r s HIS 84 Cb -0.17 0.07 1.77 0.00 -1.18 0.00 0.00 32.58 33.07 2x4r s HIS 84 CO 0.06 -0.58 2.01 -0.24 -0.65 0.00 0.00 174.74 175.34 2x4r h VAL 85 N 2.75 0.00 -0.63 0.89 3.04 -1.95 -1.67 116.25 118.68 2x4r h VAL 85 Ca -0.33 -0.03 -0.34 0.00 -1.01 0.00 0.00 66.70 64.99 2x4r h VAL 85 Cb 1.22 0.77 -0.19 0.00 -2.01 0.00 0.00 31.29 31.08 2x4r h VAL 85 CO 0.51 0.00 0.43 0.35 -1.01 0.00 0.00 177.57 177.86 2x4r n THR 86 N -2.67 2.48 -3.67 3.17 -2.24 -1.26 -4.81 114.28 105.27 2x4r n THR 86 Ca -0.02 -1.32 -0.09 0.00 -2.27 0.00 0.00 64.05 60.35 2x4r n THR 86 Cb 0.07 -0.76 -0.09 0.00 -2.10 0.00 0.00 70.33 67.44 2x4r n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 2x4r s LEU 87 N -2.11 -0.43 0.41 3.22 1.43 -0.63 -4.83 118.68 115.75 2x4r s LEU 87 Ca 0.36 1.07 0.10 0.00 -1.03 0.00 0.00 54.13 54.64 2x4r s LEU 87 Cb 0.30 1.61 0.88 0.00 0.03 0.00 0.00 46.19 49.02 2x4r s LEU 87 CO 0.06 -0.21 2.00 0.28 0.23 0.00 0.00 176.35 178.70 2x4r h SER 88 N 7.35 0.27 -5.12 2.29 0.02 -1.87 -3.44 113.55 113.04 2x4r h SER 88 Ca -0.30 -0.03 -0.08 0.00 -0.84 0.00 0.00 61.79 60.54 2x4r h SER 88 Cb 1.17 -0.07 -0.14 0.00 0.14 0.00 0.00 62.40 63.50 2x4r h SER 88 CO 0.22 0.31 -0.29 -1.58 -1.14 0.00 0.00 176.83 174.36 2x4r s GLN 89 N -5.02 0.89 0.09 3.45 0.74 -1.26 -5.13 119.66 113.43 2x4r s GLN 89 Ca -0.06 -0.85 -0.33 0.00 0.05 0.00 0.00 55.36 54.17 2x4r s GLN 89 Cb 0.16 0.37 -0.12 0.00 1.10 0.00 0.00 33.01 34.52 2x4r s GLN 89 CO 0.72 -0.30 1.73 -2.30 -0.55 0.00 0.00 175.29 174.60 2x4r n PRO 90 N -0.01 2.38 -3.17 1.67 -0.02 -1.26 -4.93 135.00 129.66 2x4r n PRO 90 Ca -0.16 0.86 -0.40 0.00 -2.02 0.00 0.00 63.50 61.78 2x4r n PRO 90 Cb 0.62 -2.69 -0.07 0.00 -0.02 0.00 0.00 33.50 31.34 2x4r n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 2x4r s LYS 91 N 2.19 4.02 -0.48 -0.52 2.20 -0.67 -4.88 119.74 121.60 2x4r s LYS 91 Ca 0.83 0.36 -0.17 0.00 -0.36 0.00 0.00 55.97 56.62 2x4r s LYS 91 Cb -0.61 -3.68 0.06 0.00 -1.51 0.00 0.00 37.83 32.09 2x4r s LYS 91 CO 0.41 -0.43 0.48 0.42 -0.36 0.00 0.00 175.35 175.86 2x4r s ILE 92 N 2.43 5.09 -0.33 5.43 1.09 -1.26 -1.95 121.20 131.71 2x4r s ILE 92 Ca 0.23 -0.76 -0.14 0.00 -1.10 0.00 0.00 60.65 58.88 2x4r s ILE 92 Cb -0.15 -4.17 -0.02 0.00 -1.06 0.00 0.00 42.46 37.06 2x4r s ILE 92 CO 0.10 -0.63 0.30 -0.69 -0.10 0.00 0.00 174.94 173.92 2x4r s VAL 93 N 2.05 5.22 1.07 2.92 1.01 -0.16 -4.93 120.40 127.58 2x4r s VAL 93 Ca 0.09 0.02 -0.17 0.00 0.00 0.00 0.00 61.98 61.92 2x4r s VAL 93 Cb -0.21 -3.74 0.23 0.00 0.00 0.00 0.00 36.38 32.65 2x4r s VAL 93 CO 0.09 -0.01 1.18 -0.54 0.00 0.00 0.00 175.10 175.83 2x4r s LYS 94 N 1.89 -0.16 -0.14 2.72 1.02 -1.26 0.04 119.74 123.85 2x4r s LYS 94 Ca 0.10 -0.09 -0.03 0.00 0.02 0.00 0.00 55.97 55.97 2x4r s LYS 94 Cb -0.17 -1.72 -0.03 0.00 -0.52 0.00 0.00 37.83 35.39 2x4r s LYS 94 CO 0.11 -3.00 -0.05 -0.46 -0.92 0.00 0.00 175.35 171.03 2x4r s TRP 95 N -3.33 3.00 -0.49 3.18 -0.00 0.14 -4.76 118.94 116.68 2x4r s TRP 95 Ca 0.70 -0.28 0.01 0.00 -0.00 0.00 0.00 56.10 56.53 2x4r s TRP 95 Cb -0.09 -1.91 0.13 0.00 -0.00 0.00 0.00 33.47 31.59 2x4r s TRP 95 CO 0.55 0.00 0.25 0.34 -0.00 0.00 0.00 176.95 178.09 2x4r s ASP 96 N 0.19 4.81 -0.11 5.86 -1.08 -1.26 -4.81 116.67 120.25 2x4r s ASP 96 Ca -0.03 -2.63 0.00 0.00 -0.52 0.00 0.00 52.55 49.38 2x4r s ASP 96 Cb -0.14 -1.72 0.12 0.00 -1.46 0.00 0.00 42.92 39.71 2x4r s ASP 96 CO 0.03 -0.35 1.58 -2.11 0.52 0.00 0.00 175.17 174.84 2x4r n ARG 97 N 3.70 1.30 0.00 4.34 1.85 -1.26 -4.55 116.66 122.03 2x4r n ARG 97 Ca 0.04 -0.64 0.00 0.00 -1.00 0.00 0.00 57.85 56.25 2x4r n ARG 97 Cb 0.37 -1.25 0.00 0.00 -1.05 0.00 0.00 32.46 30.53 2x4r n ARG 97 CO 0.00 0.00 0.00 -3.47 -0.01 0.00 0.00 177.63 174.15 2x4r n ASP 98 N 0.56 0.00 0.00 2.89 -0.08 -1.26 -4.84 116.55 113.83 2x4r n ASP 98 Ca 0.13 0.02 0.00 0.00 -1.51 0.00 0.00 54.79 53.43 2x4r n ASP 98 Cb 0.64 0.00 0.00 0.00 2.34 0.00 0.00 41.12 44.10 2x4r n ASP 98 CO 0.00 0.00 0.00 0.80 0.12 0.00 0.00 177.20 178.12