#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3k8r s PRO 24 N 0.00 3.48 -0.06 5.31 0.04 -1.26 -4.95 135.00 137.56 3k8r s PRO 24 Ca 0.00 -0.36 -0.04 0.00 0.04 0.00 0.00 61.00 60.65 3k8r s PRO 24 Cb 0.00 -3.00 0.03 0.00 0.04 0.00 0.00 34.50 31.57 3k8r s PRO 24 CO 0.00 0.58 0.14 0.50 0.04 0.00 0.00 177.00 178.26 3k8r s ARG 25 N -2.53 0.13 -0.09 4.56 3.52 -1.26 -4.89 118.95 118.39 3k8r s ARG 25 Ca 0.36 0.28 -0.29 0.00 -0.13 0.00 0.00 55.73 55.95 3k8r s ARG 25 Cb -0.13 -0.05 -0.04 0.00 -1.56 0.00 0.00 34.95 33.17 3k8r s ARG 25 CO 0.27 -0.09 1.57 0.00 -0.81 0.00 0.00 175.30 176.24 3k8r s ALA 26 N 0.62 3.59 -0.15 6.12 0.00 0.15 -0.15 121.76 131.94 3k8r s ALA 26 Ca -0.05 0.79 -0.00 0.00 0.00 0.00 0.00 51.96 52.70 3k8r s ALA 26 Cb -0.06 -3.73 -0.24 0.00 0.00 0.00 0.00 23.12 19.09 3k8r s ALA 26 CO -0.03 -1.41 0.25 0.00 0.00 0.00 0.00 175.76 174.57 3k8r n ALA 27 N 7.17 1.14 -3.07 0.00 0.00 0.24 -4.78 120.51 121.21 3k8r n ALA 27 Ca 0.17 -0.78 -0.11 0.00 0.00 0.00 0.00 53.44 52.71 3k8r n ALA 27 Cb 0.43 -0.54 -0.10 0.00 0.00 0.00 0.00 19.45 19.25 3k8r n ALA 27 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 3k8r s LYS 28 N -2.55 0.53 -0.07 0.00 1.02 -1.08 -5.00 119.74 112.58 3k8r s LYS 28 Ca -0.22 -0.43 -0.05 0.00 0.02 0.00 0.00 55.97 55.28 3k8r s LYS 28 Cb 0.07 0.22 0.03 0.00 -0.52 0.00 0.00 37.83 37.63 3k8r s LYS 28 CO 0.74 -0.13 0.18 0.00 -0.92 0.00 0.00 175.35 175.23 3k8r s ALA 29 N -1.58 -0.43 0.07 5.17 0.00 -1.26 -0.90 121.76 122.84 3k8r s ALA 29 Ca -0.13 0.62 -0.19 0.00 0.00 0.00 0.00 51.96 52.26 3k8r s ALA 29 Cb -0.06 -0.38 0.04 0.00 0.00 0.00 0.00 23.12 22.72 3k8r s ALA 29 CO 0.01 -0.12 0.44 -0.98 0.00 0.00 0.00 175.76 175.11 3k8r s ARG 30 N 0.49 1.00 -0.16 0.00 1.70 -0.62 -4.86 118.95 116.49 3k8r s ARG 30 Ca -0.03 -0.44 -0.14 0.00 -0.47 0.00 0.00 55.73 54.65 3k8r s ARG 30 Cb -0.05 0.45 -0.05 0.00 -0.57 0.00 0.00 34.95 34.73 3k8r s ARG 30 CO -0.02 -0.36 0.31 -0.47 -1.08 0.00 0.00 175.30 173.67 3k8r s TYR 31 N -2.88 3.47 -0.35 5.89 5.04 -1.26 -0.07 117.35 127.18 3k8r s TYR 31 Ca -0.03 0.62 -0.11 0.00 -2.44 0.00 0.00 57.07 55.12 3k8r s TYR 31 Cb -0.00 -2.36 0.02 0.00 0.35 0.00 0.00 41.96 39.97 3k8r s TYR 31 CO -0.05 0.24 0.19 0.34 -1.34 0.00 0.00 175.55 174.92 3k8r s ASP 32 N 0.46 5.68 0.20 4.32 2.15 0.10 -4.92 116.67 124.67 3k8r s ASP 32 Ca 0.17 -0.83 -0.08 0.00 0.43 0.00 0.00 52.55 52.25 3k8r s ASP 32 Cb -0.13 -2.02 0.13 0.00 -0.30 0.00 0.00 42.92 40.60 3k8r s ASP 32 CO 0.04 -0.32 1.70 0.03 -0.17 0.00 0.00 175.17 176.46 3k8r h ARG 33 N 8.41 1.10 -0.20 4.34 3.08 -1.96 0.18 114.38 129.33 3k8r h ARG 33 Ca -0.28 -0.29 0.06 0.00 0.07 0.00 0.00 59.98 59.54 3k8r h ARG 33 Cb 1.12 -0.13 -0.07 0.00 0.08 0.00 0.00 29.97 30.97 3k8r h ARG 33 CO 0.65 1.00 -0.28 1.03 -1.07 0.00 0.00 179.97 181.30 3k8r h SER 34 N 1.03 -0.90 -0.32 7.04 0.87 -1.96 -2.63 113.55 116.68 3k8r h SER 34 Ca 0.21 0.15 0.00 0.00 -1.23 0.00 0.00 61.79 60.91 3k8r h SER 34 Cb 0.43 0.40 0.00 0.00 -0.44 0.00 0.00 62.40 62.79 3k8r h SER 34 CO 0.01 -0.32 0.00 -1.54 -0.53 0.00 0.00 176.83 174.45 3k8r n SER 35 N -5.39 3.03 -2.65 6.23 3.41 -1.21 -4.96 113.62 112.08 3k8r n SER 35 Ca -0.02 -1.93 -0.16 0.00 -0.26 0.00 0.00 58.87 56.50 3k8r n SER 35 Cb 0.31 -0.21 -0.00 0.00 -0.26 0.00 0.00 64.21 64.05 3k8r n SER 35 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3k8r n ALA 36 N 1.22 -0.82 -2.46 7.33 0.00 0.02 -4.96 120.51 120.83 3k8r n ALA 36 Ca 0.18 0.13 -0.24 0.00 0.00 0.00 0.00 53.44 53.51 3k8r n ALA 36 Cb 0.54 -2.05 -0.10 0.00 0.00 0.00 0.00 19.45 17.84 3k8r n ALA 36 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 3k8r s ARG 37 N -5.26 1.66 -0.38 0.00 1.81 -1.02 -4.40 118.95 111.35 3k8r s ARG 37 Ca 0.10 -1.77 -0.14 0.00 -1.72 0.00 0.00 55.73 52.20 3k8r s ARG 37 Cb -0.05 -1.69 0.00 0.00 -0.45 0.00 0.00 34.95 32.76 3k8r s ARG 37 CO 0.12 0.29 0.28 0.08 -0.68 0.00 0.00 175.30 175.39 3k8r s VAL 38 N -2.57 5.27 -0.18 3.52 1.01 -0.39 0.00 120.40 127.05 3k8r s VAL 38 Ca 0.29 -0.46 -0.19 0.00 0.00 0.00 0.00 61.98 61.63 3k8r s VAL 38 Cb -0.04 -3.84 -0.03 0.00 0.00 0.00 0.00 36.38 32.47 3k8r s VAL 38 CO 0.14 -0.18 0.55 -0.63 0.00 0.00 0.00 175.10 174.98 3k8r s ILE 39 N 1.71 5.09 -0.23 2.22 1.01 0.90 -2.65 121.20 129.25 3k8r s ILE 39 Ca 0.06 1.03 -0.01 0.00 0.00 0.00 0.00 60.65 61.72 3k8r s ILE 39 Cb -0.18 -3.87 0.02 0.00 0.01 0.00 0.00 42.46 38.43 3k8r s ILE 39 CO 0.10 0.18 -0.09 -0.69 0.00 0.00 0.00 174.94 174.44 3k8r s VAL 40 N 1.55 2.79 -0.48 2.92 1.01 0.64 -1.59 120.40 127.24 3k8r s VAL 40 Ca 0.26 -0.89 -0.23 0.00 0.00 0.00 0.00 61.98 61.13 3k8r s VAL 40 Cb -0.16 -2.33 0.03 0.00 0.00 0.00 0.00 36.38 33.93 3k8r s VAL 40 CO 0.10 0.33 0.79 -1.81 0.00 0.00 0.00 175.10 174.51 3k8r s ASP 41 N 1.35 6.36 0.41 3.32 1.01 -0.07 -0.98 116.67 128.06 3k8r s ASP 41 Ca 0.02 -0.30 -0.24 0.00 0.71 0.00 0.00 52.55 52.74 3k8r s ASP 41 Cb -0.15 -2.38 -0.09 0.00 1.01 0.00 0.00 42.92 41.31 3k8r s ASP 41 CO -0.06 -0.98 1.06 -0.76 0.21 0.00 0.00 175.17 174.63 3k8r s LEU 42 N 3.33 4.12 0.57 1.23 1.43 0.23 -0.59 118.68 129.00 3k8r s LEU 42 Ca 0.27 2.06 0.34 0.00 -1.03 0.00 0.00 54.13 55.77 3k8r s LEU 42 Cb -0.13 -4.20 1.69 0.00 0.03 0.00 0.00 46.19 43.58 3k8r s LEU 42 CO 0.20 -0.53 2.13 -0.08 0.23 0.00 0.00 176.35 178.29 3k8r h GLU 43 N 2.44 0.00 -0.24 1.70 4.81 -0.83 -1.38 114.58 121.08 3k8r h GLU 43 Ca -0.48 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 58.75 3k8r h GLU 43 Cb 1.22 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.60 3k8r h GLU 43 CO 0.62 0.05 0.00 0.27 -0.73 0.00 0.00 179.01 179.22 3k8r n ASN 44 N -3.31 1.09 0.00 1.04 0.23 -1.26 -4.90 115.26 108.15 3k8r n ASN 44 Ca -0.01 -2.02 0.00 0.00 -0.53 0.00 0.00 54.58 52.02 3k8r n ASN 44 Cb 0.22 -0.15 0.00 0.00 -2.08 0.00 0.00 39.78 37.76 3k8r n ASN 44 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 3k8r n GLY 45 N 0.76 2.31 3.95 4.83 0.00 -0.52 -5.07 105.19 111.45 3k8r n GLY 45 Ca 0.06 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.81 3k8r n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3k8r s THR 47 N -3.60 0.27 -0.07 0.00 2.01 -1.26 -0.60 115.64 112.38 3k8r s THR 47 Ca 0.70 -0.05 0.03 0.00 0.31 0.00 0.00 61.69 62.68 3k8r s THR 47 Cb -0.05 -0.29 0.00 0.00 0.01 0.00 0.00 72.50 72.17 3k8r s THR 47 CO 0.50 0.12 -0.17 0.12 -0.69 0.00 0.00 174.62 174.49 3k8r s PHE 48 N 0.46 1.88 -0.06 4.92 5.36 -0.15 -4.98 117.98 125.41 3k8r s PHE 48 Ca -0.05 -0.69 0.04 0.00 -0.96 0.00 0.00 56.93 55.27 3k8r s PHE 48 Cb -0.08 -1.30 0.00 0.00 -0.34 0.00 0.00 43.02 41.30 3k8r s PHE 48 CO -0.01 -0.29 -0.18 0.00 -1.46 0.00 0.00 175.22 173.28 3k8r s ALA 49 N 0.41 1.64 0.01 11.12 0.00 -1.26 -0.26 121.76 133.42 3k8r s ALA 49 Ca -0.13 -0.71 0.02 0.00 0.00 0.00 0.00 51.96 51.14 3k8r s ALA 49 Cb -0.15 -0.60 -0.01 0.00 0.00 0.00 0.00 23.12 22.36 3k8r s ALA 49 CO 0.05 0.25 -0.06 -0.59 0.00 0.00 0.00 175.76 175.41 3k8r s PHE 50 N 0.24 0.50 -0.42 0.00 -0.71 -1.09 -4.97 117.98 111.54 3k8r s PHE 50 Ca -0.10 -0.21 -0.29 0.00 -1.04 0.00 0.00 56.93 55.29 3k8r s PHE 50 Cb -0.14 -0.31 0.02 0.00 -1.21 0.00 0.00 43.02 41.37 3k8r s PHE 50 CO 0.04 -0.03 1.27 -1.25 -1.34 0.00 0.00 175.22 173.91 3k8r s PRO 51 N -0.57 3.70 0.56 1.99 0.04 -1.26 -1.26 135.00 138.19 3k8r s PRO 51 Ca -0.02 0.82 0.28 0.00 0.04 0.00 0.00 61.00 62.12 3k8r s PRO 51 Cb -0.04 -3.95 1.64 0.00 0.04 0.00 0.00 34.50 32.19 3k8r s PRO 51 CO -0.00 -1.41 2.18 -1.00 0.04 0.00 0.00 177.00 176.81 3k8r h PRO 52 N 9.80 0.00 0.00 0.56 0.13 -1.93 -2.56 132.00 138.00 3k8r h PRO 52 Ca -0.25 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.88 3k8r h PRO 52 Cb 1.08 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.21 3k8r h PRO 52 CO 1.10 0.05 0.00 0.54 -0.23 0.00 0.00 178.00 179.46 3k8r n ARG 53 N -3.82 0.26 0.00 0.86 1.74 -1.26 -1.10 116.66 113.34 3k8r n ARG 53 Ca -0.03 0.12 0.13 0.00 -0.77 0.00 0.00 57.85 57.30 3k8r n ARG 53 Cb 0.14 -1.50 0.34 0.00 -1.02 0.00 0.00 32.46 30.42 3k8r n ARG 53 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 3k8r n LEU 54 N -1.27 0.58 -4.84 0.55 4.77 -0.96 -4.21 117.00 111.62 3k8r n LEU 54 Ca 0.08 -0.02 -0.36 0.00 -0.03 0.00 0.00 56.01 55.68 3k8r n LEU 54 Cb 0.13 -0.24 -0.06 0.00 -2.33 0.00 0.00 43.42 40.92 3k8r n LEU 54 CO 0.12 0.13 0.17 0.00 -1.33 0.00 0.00 177.39 176.49 3k8r s ALA 55 N -2.84 3.64 -0.01 -1.18 0.00 -0.26 -4.86 121.76 116.25 3k8r s ALA 55 Ca 0.16 -0.19 -0.30 0.00 0.00 0.00 0.00 51.96 51.63 3k8r s ALA 55 Cb 0.18 -2.45 -0.07 0.00 0.00 0.00 0.00 23.12 20.79 3k8r s ALA 55 CO 0.63 0.48 1.72 -1.14 0.00 0.00 0.00 175.76 177.44 3k8r s GLN 56 N -1.67 4.18 0.00 0.00 0.74 -0.55 -2.15 119.66 120.20 3k8r s GLN 56 Ca 0.33 2.30 0.00 0.00 0.05 0.00 0.00 55.36 58.04 3k8r s GLN 56 Cb -0.16 -3.95 0.00 0.00 1.10 0.00 0.00 33.01 30.00 3k8r s GLN 56 CO 0.18 -0.85 0.00 0.41 -0.55 0.00 0.00 175.29 174.48 3k8r n GLY 57 N 4.19 0.39 0.00 2.59 0.00 -1.26 -4.90 105.19 106.20 3k8r n GLY 57 Ca 0.18 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.20 3k8r n GLY 57 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3k8r n LEU 58 N 0.00 1.46 -0.21 0.99 4.77 -0.92 -4.82 117.00 118.27 3k8r n LEU 58 Ca 0.00 -1.46 0.18 0.00 -0.03 0.00 0.00 56.01 54.70 3k8r n LEU 58 Cb 0.00 0.00 0.52 0.00 -2.33 0.00 0.00 43.42 41.61 3k8r n LEU 58 CO 0.00 0.36 1.22 -0.33 -1.33 0.00 0.00 177.39 177.31 3k8r h GLU 59 N 0.00 0.38 -0.24 3.23 3.07 -1.73 -2.55 114.58 116.75 3k8r h GLU 59 Ca 0.00 -0.02 0.00 0.00 -0.50 0.00 0.00 59.36 58.84 3k8r h GLU 59 Cb 0.37 -0.09 0.00 0.00 -0.84 0.00 0.00 28.75 28.20 3k8r h GLU 59 CO 0.00 0.25 0.00 0.41 -1.40 0.00 0.00 179.01 178.27 3k8r n GLY 60 N -1.53 2.04 3.77 -3.84 0.00 -1.26 -4.91 105.19 99.46 3k8r n GLY 60 Ca 0.17 -0.33 -0.35 0.00 0.00 0.00 0.00 46.02 45.52 3k8r n GLY 60 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3k8r s ALA 61 N -0.96 2.65 0.52 4.61 0.00 -0.96 -5.03 121.76 122.59 3k8r s ALA 61 Ca 0.19 0.87 -0.04 0.00 0.00 0.00 0.00 51.96 52.98 3k8r s ALA 61 Cb 0.10 -3.38 -0.01 0.00 0.00 0.00 0.00 23.12 19.83 3k8r s ALA 61 CO 0.14 -0.88 0.81 -1.54 0.00 0.00 0.00 175.76 174.28 3k8r s SER 62 N -1.74 5.87 0.16 0.00 1.04 -1.26 -4.88 113.70 112.88 3k8r s SER 62 Ca 0.74 0.68 -0.23 0.00 0.48 0.00 0.00 55.95 57.62 3k8r s SER 62 Cb -0.26 -1.84 0.05 0.00 0.10 0.00 0.00 66.02 64.07 3k8r s SER 62 CO 0.29 -0.82 1.61 0.44 0.98 0.00 0.00 173.24 175.74 3k8r h ASP 63 N 0.09 -0.93 -0.58 7.02 5.19 -1.99 0.45 116.42 125.67 3k8r h ASP 63 Ca -0.46 0.17 0.11 0.00 -0.62 0.00 0.00 57.03 56.23 3k8r h ASP 63 Cb 1.24 0.44 -0.11 0.00 0.18 0.00 0.00 39.33 41.07 3k8r h ASP 63 CO 0.60 -0.30 -0.25 0.44 -3.12 0.00 0.00 179.24 176.61 3k8r h ASP 64 N -0.25 -0.88 -0.13 6.45 5.19 -2.01 0.10 116.42 124.88 3k8r h ASP 64 Ca 0.16 0.20 -0.03 0.00 -0.62 0.00 0.00 57.03 56.74 3k8r h ASP 64 Cb 0.51 0.48 -0.01 0.00 0.18 0.00 0.00 39.33 40.48 3k8r h ASP 64 CO -0.46 -0.27 -0.00 1.56 -3.12 0.00 0.00 179.24 176.95 3k8r h GLN 65 N -0.10 0.35 -0.06 3.56 4.20 -1.59 -2.82 115.11 118.65 3k8r h GLN 65 Ca 0.26 -0.06 -0.09 0.00 0.06 0.00 0.00 58.65 58.82 3k8r h GLN 65 Cb 0.51 -0.06 -0.01 0.00 0.30 0.00 0.00 27.48 28.22 3k8r h GLN 65 CO -0.65 0.39 -0.38 -0.07 -0.67 0.00 0.00 178.83 177.44 3k8r h LEU 66 N 0.35 0.12 -1.97 1.46 3.38 0.11 -2.94 115.31 115.81 3k8r h LEU 66 Ca 0.08 -0.05 0.00 0.00 0.09 0.00 0.00 57.88 58.00 3k8r h LEU 66 Cb 0.24 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 40.96 3k8r h LEU 66 CO 0.01 0.50 0.00 0.00 0.09 0.00 0.00 178.44 179.04 3k8r n ALA 68 N -1.94 2.15 -1.63 0.00 0.00 -1.11 -4.75 120.51 113.24 3k8r n ALA 68 Ca -0.01 -0.10 -0.45 0.00 0.00 0.00 0.00 53.44 52.88 3k8r n ALA 68 Cb 0.10 -1.25 -0.02 0.00 0.00 0.00 0.00 19.45 18.29 3k8r n ALA 68 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.50 179.05 3k8r n VAL 69 N -0.93 1.57 -4.13 0.00 3.14 -1.10 -4.68 118.33 112.21 3k8r n VAL 69 Ca 0.11 -0.39 -0.12 0.00 -2.96 0.00 0.00 64.34 60.98 3k8r n VAL 69 Cb 0.05 -1.22 -0.11 0.00 -1.06 0.00 0.00 33.84 31.51 3k8r n VAL 69 CO 0.00 0.00 0.00 -1.61 -6.46 0.00 0.00 176.83 168.76 3k8r s GLU 70 N -1.17 0.72 -0.23 1.45 2.02 0.42 -4.89 118.70 117.02 3k8r s GLU 70 Ca 0.62 -1.07 -0.10 0.00 0.02 0.00 0.00 54.97 54.44 3k8r s GLU 70 Cb -0.68 -0.32 -0.05 0.00 0.10 0.00 0.00 34.13 33.18 3k8r s GLU 70 CO 0.57 0.03 0.15 0.42 0.02 0.00 0.00 175.26 176.45 3k8r s ILE 71 N -2.46 5.38 0.18 -1.63 1.01 -1.26 0.10 121.20 122.52 3k8r s ILE 71 Ca 0.02 0.18 0.02 0.00 0.00 0.00 0.00 60.65 60.88 3k8r s ILE 71 Cb -0.03 -3.49 -0.05 0.00 0.01 0.00 0.00 42.46 38.91 3k8r s ILE 71 CO -0.02 0.38 -0.01 -0.76 0.00 0.00 0.00 174.94 174.53 3k8r s LEU 72 N 0.81 2.17 0.00 2.97 1.43 0.50 -4.94 118.68 121.62 3k8r s LEU 72 Ca 0.08 -1.17 0.00 0.00 -1.03 0.00 0.00 54.13 52.01 3k8r s LEU 72 Cb -0.13 -0.13 0.00 0.00 0.03 0.00 0.00 46.19 45.96 3k8r s LEU 72 CO 0.02 -0.53 0.00 0.61 0.23 0.00 0.00 176.35 176.68 3k8r n GLY 73 N -0.28 -0.63 0.33 -3.19 0.00 -1.26 -1.68 105.19 98.47 3k8r n GLY 73 Ca -0.06 -1.70 0.25 0.00 0.00 0.00 0.00 46.02 44.51 3k8r n GLY 73 CO 0.00 0.00 0.00 0.06 0.00 0.00 0.00 173.32 173.38 3k8r h GLN 74 N 0.00 0.15 0.00 1.61 3.07 -1.98 -3.40 115.11 114.56 3k8r h GLN 74 Ca 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 58.65 58.73 3k8r h GLN 74 Cb 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 27.48 27.53 3k8r h GLN 74 CO 0.00 0.10 0.00 0.41 0.09 0.00 0.00 178.83 179.43 3k8r n GLY 75 N -1.31 0.00 0.94 0.06 0.00 -1.26 -4.96 105.19 98.67 3k8r n GLY 75 Ca 0.32 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.45 3k8r n GLY 75 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 3k8r n TYR 76 N 0.00 0.20 -4.50 1.61 4.01 -1.23 -0.68 117.16 116.57 3k8r n TYR 76 Ca 0.00 -0.11 -0.21 0.00 -0.16 0.00 0.00 57.90 57.42 3k8r n TYR 76 Cb 0.00 -0.00 -0.15 0.00 -0.31 0.00 0.00 39.34 38.88 3k8r n TYR 76 CO 0.00 0.00 0.00 0.20 -0.46 0.00 0.00 176.86 176.60 3k8r s GLY 77 N -1.60 0.60 -0.19 2.72 0.00 -0.68 -0.25 107.32 107.92 3k8r s GLY 77 Ca 0.29 -0.45 -0.09 0.00 0.00 0.00 0.00 44.72 44.48 3k8r s GLY 77 CO 0.27 -0.25 0.11 1.08 0.00 0.00 0.00 173.10 174.31 3k8r s LEU 78 N -0.01 4.08 0.01 0.66 1.43 -0.62 -0.37 118.68 123.86 3k8r s LEU 78 Ca -0.00 0.19 0.06 0.00 -1.03 0.00 0.00 54.13 53.35 3k8r s LEU 78 Cb -0.07 -2.04 -0.02 0.00 0.03 0.00 0.00 46.19 44.08 3k8r s LEU 78 CO 0.00 0.19 -0.19 -2.28 0.23 0.00 0.00 176.35 174.30 3k8r s HIS 79 N 0.27 1.71 -0.25 0.29 2.46 0.11 -1.24 115.29 118.64 3k8r s HIS 79 Ca 0.07 -0.34 0.01 0.00 0.47 0.00 0.00 55.06 55.26 3k8r s HIS 79 Cb -0.11 -1.06 0.07 0.00 -0.13 0.00 0.00 32.58 31.34 3k8r s HIS 79 CO -0.01 0.02 -0.03 -1.58 -2.47 0.00 0.00 174.74 170.67 3k8r s TRP 80 N -0.60 2.50 0.00 3.88 0.51 -0.45 -0.43 118.94 124.35 3k8r s TRP 80 Ca 0.07 -1.90 -0.02 0.00 -2.12 0.00 0.00 56.10 52.13 3k8r s TRP 80 Cb -0.08 -1.73 -0.01 0.00 -0.81 0.00 0.00 33.47 30.84 3k8r s TRP 80 CO 0.00 -0.80 1.04 1.49 -0.51 0.00 0.00 176.95 178.16 3k8r h GLU 81 N 7.93 -0.08 -0.57 4.98 4.57 -1.85 -0.07 114.58 129.49 3k8r h GLU 81 Ca -0.16 0.01 0.08 0.00 -1.18 0.00 0.00 59.36 58.10 3k8r h GLU 81 Cb 1.06 0.02 -0.06 0.00 -0.16 0.00 0.00 28.75 29.60 3k8r h GLU 81 CO 0.43 -0.05 0.23 1.15 -1.18 0.00 0.00 179.01 179.58 3k8r h THR 82 N -0.08 0.82 0.00 0.32 2.02 -1.97 -0.18 112.91 113.84 3k8r h THR 82 Ca -0.01 -0.14 0.00 0.00 0.77 0.00 0.00 66.41 67.03 3k8r h THR 82 Cb 0.06 0.36 0.00 0.00 -1.74 0.00 0.00 68.15 66.84 3k8r h THR 82 CO 0.01 0.08 0.00 -0.07 0.37 0.00 0.00 175.52 175.91 3k8r h LEU 83 N 0.42 0.00 -2.15 2.58 3.38 -1.96 -3.47 115.31 114.11 3k8r h LEU 83 Ca 0.28 0.00 -0.32 0.00 0.09 0.00 0.00 57.88 57.93 3k8r h LEU 83 Cb 0.30 0.00 0.16 0.00 0.09 0.00 0.00 40.66 41.21 3k8r h LEU 83 CO -0.26 0.00 -0.83 -0.67 0.09 0.00 0.00 178.44 176.76 3k8r n ASP 84 N -2.45 -4.17 -4.17 -0.43 2.03 -0.08 -5.02 116.55 102.25 3k8r n ASP 84 Ca 0.03 -0.72 -0.27 0.00 0.52 0.00 0.00 54.79 54.35 3k8r n ASP 84 Cb 0.31 -4.86 -0.16 0.00 -0.72 0.00 0.00 41.12 35.70 3k8r n ASP 84 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 3k8r s VAL 85 N -3.43 1.56 -0.10 5.18 1.01 -0.85 -5.01 120.40 118.76 3k8r s VAL 85 Ca 0.24 -0.80 -0.00 0.00 0.00 0.00 0.00 61.98 61.41 3k8r s VAL 85 Cb -0.04 -1.33 0.02 0.00 0.00 0.00 0.00 36.38 35.04 3k8r s VAL 85 CO 0.76 0.44 -0.06 -1.81 0.00 0.00 0.00 175.10 174.43 3k8r s ASP 86 N -0.10 2.02 0.15 3.32 1.01 -1.26 -1.35 116.67 120.46 3k8r s ASP 86 Ca -0.01 -0.26 0.09 0.00 0.71 0.00 0.00 52.55 53.09 3k8r s ASP 86 Cb -0.11 -0.75 -0.04 0.00 1.01 0.00 0.00 42.92 43.02 3k8r s ASP 86 CO 0.02 -0.13 -0.17 -0.76 0.21 0.00 0.00 175.17 174.35 3k8r s LEU 87 N 1.69 2.73 -0.16 1.23 1.43 -0.38 -4.99 118.68 120.24 3k8r s LEU 87 Ca 0.04 -0.63 -0.15 0.00 -1.03 0.00 0.00 54.13 52.36 3k8r s LEU 87 Cb -0.13 -1.50 -0.04 0.00 0.03 0.00 0.00 46.19 44.55 3k8r s LEU 87 CO -0.07 0.14 0.35 -0.55 0.23 0.00 0.00 176.35 176.45 3k8r s SER 88 N -2.47 6.49 0.01 2.29 0.15 -1.26 -1.58 113.70 117.33 3k8r s SER 88 Ca 0.21 0.58 -0.25 0.00 0.70 0.00 0.00 55.95 57.18 3k8r s SER 88 Cb -0.09 -2.21 -0.19 0.00 -1.71 0.00 0.00 66.02 61.82 3k8r s SER 88 CO 0.12 0.05 1.39 0.25 1.20 0.00 0.00 173.24 176.24 3k8r h LEU 89 N 6.82 0.01 -1.12 3.45 5.85 -0.99 -1.18 115.31 128.15 3k8r h LEU 89 Ca -0.40 -0.37 0.05 0.00 0.84 0.00 0.00 57.88 58.00 3k8r h LEU 89 Cb 1.17 -0.00 -0.06 0.00 0.37 0.00 0.00 40.66 42.14 3k8r h LEU 89 CO 0.75 0.38 0.60 -0.65 -0.34 0.00 0.00 178.44 179.18 3k8r h PRO 90 N -0.35 1.06 -0.03 5.25 0.11 -1.92 -2.21 132.00 133.90 3k8r h PRO 90 Ca 0.00 -0.06 0.00 0.00 0.11 0.00 0.00 66.00 66.05 3k8r h PRO 90 Cb 0.37 -0.24 -0.00 0.00 0.11 0.00 0.00 31.00 31.24 3k8r h PRO 90 CO 0.00 0.70 0.02 0.78 -0.21 0.00 0.00 178.00 179.30 3k8r h GLY 91 N 1.10 0.05 -1.87 -0.55 0.00 -1.84 -0.15 103.07 99.79 3k8r h GLY 91 Ca 0.38 -0.02 0.00 0.00 0.00 0.00 0.00 47.33 47.69 3k8r h GLY 91 CO -0.13 0.02 0.00 1.04 0.00 0.00 0.00 176.54 177.47 3k8r n LEU 92 N -5.06 0.05 0.00 3.11 4.77 -0.45 -0.45 117.00 118.96 3k8r n LEU 92 Ca -0.06 -0.02 0.00 0.00 -0.03 0.00 0.00 56.01 55.89 3k8r n LEU 92 Cb 0.04 -0.01 0.00 0.00 -2.33 0.00 0.00 43.42 41.12 3k8r n LEU 92 CO 0.33 0.01 0.00 0.00 -1.33 0.00 0.00 177.39 176.40 3k8r n ALA 94 N 0.93 0.00 -0.42 -1.18 0.00 -0.07 -4.22 120.51 115.55 3k8r n ALA 94 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3k8r n ALA 94 Cb 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.46 3k8r n ALA 94 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3k8r n GLY 95 N 0.04 0.77 3.54 0.00 0.00 -0.92 -5.05 105.19 103.57 3k8r n GLY 95 Ca 0.00 -0.14 -0.41 0.00 0.00 0.00 0.00 46.02 45.47 3k8r n GLY 95 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3k8r s ILE 96 N -2.00 5.15 -1.78 -0.61 1.01 0.40 -4.94 121.20 118.43 3k8r s ILE 96 Ca 0.00 0.07 0.17 0.00 0.00 0.00 0.00 60.65 60.89 3k8r s ILE 96 Cb 0.00 -3.84 0.05 0.00 0.01 0.00 0.00 42.46 38.68 3k8r s ILE 96 CO 0.00 -0.11 0.94 0.49 0.00 0.00 0.00 174.94 176.26 3k8r n PHE 97 N 5.42 0.00 -1.00 3.97 3.72 -1.26 -3.25 117.46 125.06 3k8r n PHE 97 Ca -0.09 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.31 3k8r n PHE 97 Cb 0.49 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 39.03 3k8r n PHE 97 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3k8r n GLY 98 N 1.11 -1.37 3.76 1.37 0.00 -1.26 -1.48 105.19 107.32 3k8r n GLY 98 Ca 0.08 -1.01 -0.36 0.00 0.00 0.00 0.00 46.02 44.73 3k8r n GLY 98 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3k8r s THR 99 N -2.32 2.82 0.44 2.61 -4.23 -1.26 -4.91 115.64 108.79 3k8r s THR 99 Ca 0.00 0.54 0.12 0.00 -1.18 0.00 0.00 61.69 61.17 3k8r s THR 99 Cb 0.00 -3.24 0.20 0.00 1.34 0.00 0.00 72.50 70.80 3k8r s THR 99 CO 0.00 -0.08 2.00 0.11 -0.54 0.00 0.00 174.62 176.12 3k8r h LYS 100 N 1.28 0.14 -0.84 3.99 1.57 -2.05 -1.77 116.57 118.90 3k8r h LYS 100 Ca -0.50 -0.02 0.01 0.00 -1.87 0.00 0.00 60.65 58.27 3k8r h LYS 100 Cb 1.28 -0.02 -0.04 0.00 0.08 0.00 0.00 32.23 33.52 3k8r h LYS 100 CO 0.57 0.23 0.55 0.00 -0.57 0.00 0.00 179.45 180.23 3k8r h ALA 101 N 1.79 1.06 0.00 3.86 0.00 -2.04 -0.67 119.26 123.26 3k8r h ALA 101 Ca 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.89 3k8r h ALA 101 Cb 0.23 -0.33 0.00 0.00 0.00 0.00 0.00 17.79 17.69 3k8r h ALA 101 CO 0.01 0.46 0.00 1.87 0.00 0.00 0.00 179.25 181.59 3k8r n TRP 102 N -4.51 0.00 0.00 0.00 -0.00 -0.67 -2.15 117.44 110.11 3k8r n TRP 102 Ca 0.09 -0.11 0.00 0.00 -0.00 0.00 0.00 57.50 57.48 3k8r n TRP 102 Cb 0.02 -0.11 0.00 0.00 -0.00 0.00 0.00 31.31 31.22 3k8r n TRP 102 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 177.69 177.69 3k8r n ALA 104 N 0.49 0.00 -1.25 5.87 0.00 -0.26 -4.09 120.51 121.26 3k8r n ALA 104 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 53.44 53.17 3k8r n ALA 104 Cb 0.18 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 19.54 3k8r n ALA 104 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 3k8r n LYS 105 N 0.00 2.94 -2.69 0.00 2.85 -0.91 -4.11 118.16 116.24 3k8r n LYS 105 Ca 0.00 -1.81 -0.07 0.00 -1.05 0.00 0.00 58.31 55.37 3k8r n LYS 105 Cb 0.00 -2.38 0.07 0.00 -0.65 0.00 0.00 35.03 32.06 3k8r n LYS 105 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 177.40 177.89 3k8r n ARG 106 N 2.71 1.23 0.00 -1.58 1.74 -1.26 -5.20 116.66 114.30 3k8r n ARG 106 Ca 0.59 -2.72 0.12 0.00 -0.77 0.00 0.00 57.85 55.08 3k8r n ARG 106 Cb 0.55 -0.81 0.72 0.00 -1.02 0.00 0.00 32.46 31.91 3k8r n ARG 106 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11