#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1im3 s TRP 44 N 0.00 0.69 -0.22 6.00 1.48 -1.26 -5.06 118.94 120.57 1im3 s TRP 44 Ca 0.00 -1.03 -0.31 0.00 -1.06 0.00 0.00 56.10 53.69 1im3 s TRP 44 Cb 0.00 -0.45 0.16 0.00 -1.16 0.00 0.00 33.47 32.02 1im3 s TRP 44 CO 0.00 -0.31 1.21 -0.59 -4.06 0.00 0.00 176.95 173.20 1im3 s PHE 45 N -3.83 -0.15 -0.04 1.66 -0.12 -1.26 -2.79 117.98 111.45 1im3 s PHE 45 Ca 0.11 0.21 -0.03 0.00 -0.05 0.00 0.00 56.93 57.16 1im3 s PHE 45 Cb 0.07 0.49 0.01 0.00 -0.63 0.00 0.00 43.02 42.96 1im3 s PHE 45 CO -0.07 -0.17 0.10 -1.14 -0.05 0.00 0.00 175.22 173.89 1im3 s GLN 46 N -1.55 0.11 -0.29 1.99 2.00 0.15 -4.96 119.66 117.12 1im3 s GLN 46 Ca 0.06 0.16 -0.26 0.00 -2.00 0.00 0.00 55.36 53.32 1im3 s GLN 46 Cb -0.01 0.03 0.01 0.00 0.80 0.00 0.00 33.01 33.84 1im3 s GLN 46 CO -0.04 -0.03 0.90 0.42 -0.50 0.00 0.00 175.29 176.04 1im3 s ILE 47 N 0.15 4.71 -0.21 -2.34 1.01 -1.26 -0.93 121.20 122.32 1im3 s ILE 47 Ca -0.01 1.49 -0.21 0.00 0.00 0.00 0.00 60.65 61.92 1im3 s ILE 47 Cb -0.02 -4.24 -0.18 0.00 0.01 0.00 0.00 42.46 38.03 1im3 s ILE 47 CO -0.00 -0.28 0.16 -0.62 0.00 0.00 0.00 174.94 174.20 1im3 n GLU 48 N 6.38 0.57 -4.06 2.79 1.02 -0.33 -5.00 120.64 122.00 1im3 n GLU 48 Ca 0.07 0.55 -0.10 0.00 -0.02 0.00 0.00 57.16 57.67 1im3 n GLU 48 Cb 0.47 -1.73 -0.11 0.00 -0.02 0.00 0.00 31.44 30.06 1im3 n GLU 48 CO 0.00 0.00 0.00 0.34 1.18 0.00 0.00 177.13 178.65 1im3 s ASP 49 N -6.89 0.62 -0.34 1.62 2.15 -1.01 -4.91 116.67 107.90 1im3 s ASP 49 Ca -0.29 -0.74 -0.06 0.00 0.43 0.00 0.00 52.55 51.89 1im3 s ASP 49 Cb 0.07 0.11 0.19 0.00 -0.30 0.00 0.00 42.92 42.98 1im3 s ASP 49 CO 0.58 -0.39 0.95 0.21 -0.17 0.00 0.00 175.17 176.36 1im3 s ASN 50 N -2.17 -0.60 0.16 -0.34 2.47 -1.25 -1.56 114.94 111.65 1im3 s ASN 50 Ca -0.03 -0.27 0.04 0.00 0.42 0.00 0.00 52.86 53.01 1im3 s ASN 50 Cb -0.02 0.83 -0.05 0.00 -1.45 0.00 0.00 41.25 40.56 1im3 s ASN 50 CO -0.04 -0.07 -0.06 -0.13 -3.72 0.00 0.00 177.10 173.08 1im3 s ARG 51 N 2.04 1.09 0.08 0.43 3.00 -0.24 -4.94 118.95 120.41 1im3 s ARG 51 Ca 0.16 -1.49 -0.26 0.00 0.00 0.00 0.00 55.73 54.14 1im3 s ARG 51 Cb 0.01 -0.52 0.08 0.00 0.00 0.00 0.00 34.95 34.53 1im3 s ARG 51 CO -0.14 0.00 0.72 0.00 0.00 0.00 0.00 175.30 175.88 1im3 s TYR 53 N -3.31 -0.58 -0.09 0.00 -0.85 0.15 -2.07 117.35 110.60 1im3 s TYR 53 Ca 0.02 0.65 0.01 0.00 -0.52 0.00 0.00 57.07 57.23 1im3 s TYR 53 Cb -0.01 0.49 -0.02 0.00 0.38 0.00 0.00 41.96 42.80 1im3 s TYR 53 CO -0.10 -0.75 -0.12 0.42 -1.52 0.00 0.00 175.55 173.48 1im3 s ILE 54 N -2.70 3.23 -0.25 -3.49 1.01 -1.26 -1.48 121.20 116.27 1im3 s ILE 54 Ca -0.04 -0.63 -0.03 0.00 0.00 0.00 0.00 60.65 59.95 1im3 s ILE 54 Cb -0.01 -2.32 0.08 0.00 0.01 0.00 0.00 42.46 40.22 1im3 s ILE 54 CO -0.04 0.56 0.09 -0.62 0.00 0.00 0.00 174.94 174.94 1im3 s ASP 55 N -0.25 3.26 -1.06 3.58 2.15 0.03 -4.60 116.67 119.77 1im3 s ASP 55 Ca 0.02 -1.12 -0.03 0.00 0.43 0.00 0.00 52.55 51.85 1im3 s ASP 55 Cb -0.13 -0.49 -0.04 0.00 -0.30 0.00 0.00 42.92 41.96 1im3 s ASP 55 CO 0.03 -0.39 0.91 -3.20 -0.17 0.00 0.00 175.17 172.35 1im3 n ASN 56 N 5.12 -4.51 -1.00 -0.34 5.15 -1.26 -2.96 115.26 115.46 1im3 n ASN 56 Ca -0.06 -0.64 -0.12 0.00 -0.60 0.00 0.00 54.58 53.16 1im3 n ASN 56 Cb 0.45 -4.95 -0.05 0.00 -0.53 0.00 0.00 39.78 34.69 1im3 n ASN 56 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1im3 n GLY 57 N -1.19 1.20 3.06 8.20 0.00 -1.26 -5.01 105.19 110.19 1im3 n GLY 57 Ca -0.16 -0.44 -0.18 0.00 0.00 0.00 0.00 46.02 45.24 1im3 n GLY 57 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1im3 s LYS 58 N -3.21 0.74 -0.09 1.61 1.02 -1.15 -2.42 119.74 116.24 1im3 s LYS 58 Ca 0.00 -0.49 -0.07 0.00 0.02 0.00 0.00 55.97 55.43 1im3 s LYS 58 Cb 0.00 -0.70 -0.04 0.00 -0.52 0.00 0.00 37.83 36.57 1im3 s LYS 58 CO 0.00 0.18 0.16 -1.17 -0.92 0.00 0.00 175.35 173.60 1im3 s LEU 59 N -0.64 4.39 -0.08 3.17 2.96 0.38 -0.79 118.68 128.08 1im3 s LEU 59 Ca 0.01 0.48 0.00 0.00 -0.22 0.00 0.00 54.13 54.40 1im3 s LEU 59 Cb -0.05 -2.19 0.02 0.00 0.50 0.00 0.00 46.19 44.46 1im3 s LEU 59 CO 0.00 0.38 -0.06 -0.36 -1.32 0.00 0.00 176.35 174.99 1im3 s PHE 60 N -1.08 1.19 -0.04 5.38 0.08 -0.55 -2.61 117.98 120.35 1im3 s PHE 60 Ca 0.18 -0.49 -0.01 0.00 0.12 0.00 0.00 56.93 56.72 1im3 s PHE 60 Cb -0.12 -1.01 0.03 0.00 -0.57 0.00 0.00 43.02 41.34 1im3 s PHE 60 CO 0.07 -0.37 0.08 0.00 -0.10 0.00 0.00 175.22 174.90 1im3 s ALA 61 N 1.41 -0.08 0.00 5.36 0.00 -0.44 -0.67 121.76 127.34 1im3 s ALA 61 Ca -0.02 0.45 0.05 0.00 0.00 0.00 0.00 51.96 52.44 1im3 s ALA 61 Cb -0.13 -0.32 -0.01 0.00 0.00 0.00 0.00 23.12 22.65 1im3 s ALA 61 CO -0.04 -0.12 -0.15 0.50 0.00 0.00 0.00 175.76 175.95 1im3 s ARG 62 N 1.04 1.13 0.22 0.00 3.52 -0.29 0.19 118.95 124.75 1im3 s ARG 62 Ca -0.08 -0.59 -0.23 0.00 -0.13 0.00 0.00 55.73 54.70 1im3 s ARG 62 Cb -0.11 -1.11 0.04 0.00 -1.56 0.00 0.00 34.95 32.21 1im3 s ARG 62 CO -0.04 0.30 0.85 0.20 -0.81 0.00 0.00 175.30 175.80 1im3 s GLY 63 N -0.55 -0.14 -0.06 8.12 0.00 -0.62 -1.08 107.32 113.00 1im3 s GLY 63 Ca 0.05 -0.11 -0.22 0.00 0.00 0.00 0.00 44.72 44.44 1im3 s GLY 63 CO -0.00 0.01 0.48 -0.45 0.00 0.00 0.00 173.10 173.14 1im3 s SER 64 N -2.95 -0.43 -0.05 1.64 0.15 -0.60 -1.69 113.70 109.77 1im3 s SER 64 Ca 0.12 0.48 -0.03 0.00 0.70 0.00 0.00 55.95 57.21 1im3 s SER 64 Cb -0.04 0.51 0.02 0.00 -1.71 0.00 0.00 66.02 64.81 1im3 s SER 64 CO 0.05 -0.47 0.12 -0.63 1.20 0.00 0.00 173.24 173.51 1im3 s ILE 65 N -1.03 -0.02 -0.05 6.45 1.01 -0.14 -1.19 121.20 126.24 1im3 s ILE 65 Ca -0.10 0.06 0.03 0.00 0.00 0.00 0.00 60.65 60.64 1im3 s ILE 65 Cb -0.03 -0.18 -0.03 0.00 0.01 0.00 0.00 42.46 42.23 1im3 s ILE 65 CO 0.06 0.03 -0.11 0.68 0.00 0.00 0.00 174.94 175.60 1im3 s VAL 66 N 0.43 3.36 0.00 2.92 -7.23 -0.11 -1.20 120.40 118.58 1im3 s VAL 66 Ca -0.03 -0.66 0.00 0.00 -1.81 0.00 0.00 61.98 59.48 1im3 s VAL 66 Cb -0.04 -2.36 0.00 0.00 0.56 0.00 0.00 36.38 34.53 1im3 s VAL 66 CO -0.02 0.56 0.00 0.61 -0.31 0.00 0.00 175.10 175.94 1im3 n GLY 67 N 2.14 -0.85 2.00 2.32 0.00 -0.14 0.35 105.19 111.02 1im3 n GLY 67 Ca -0.17 -1.20 -0.21 0.00 0.00 0.00 0.00 46.02 44.44 1im3 n GLY 67 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1im3 n ASN 68 N 0.00 3.99 -4.76 1.61 6.94 -1.12 -2.43 115.26 119.49 1im3 n ASN 68 Ca 0.00 -3.68 -0.41 0.00 -0.02 0.00 0.00 54.58 50.47 1im3 n ASN 68 Cb 0.00 -0.80 -0.01 0.00 -2.36 0.00 0.00 39.78 36.61 1im3 n ASN 68 CO 0.00 0.00 0.00 -0.04 -1.03 0.00 0.00 177.26 176.19 1im3 s MET 69 N -3.37 4.14 0.04 -3.83 1.00 -1.26 -4.36 119.30 111.66 1im3 s MET 69 Ca 0.55 2.53 0.22 0.00 0.00 0.00 0.00 55.69 59.00 1im3 s MET 69 Cb 0.47 -3.02 -0.10 0.00 0.00 0.00 0.00 34.83 32.18 1im3 s MET 69 CO 0.07 -0.56 0.86 -1.13 0.00 0.00 0.00 175.02 174.26 1im3 n SER 70 N 1.65 0.52 -3.87 3.03 3.41 -1.26 -0.18 113.62 116.92 1im3 n SER 70 Ca 0.06 -0.17 -0.09 0.00 -0.26 0.00 0.00 58.87 58.40 1im3 n SER 70 Cb 0.38 1.10 -0.06 0.00 -0.26 0.00 0.00 64.21 65.37 1im3 n SER 70 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1im3 s ARG 71 N -3.29 1.13 0.22 4.33 1.70 -1.26 -4.79 118.95 117.00 1im3 s ARG 71 Ca 0.00 -1.03 -0.16 0.00 -0.47 0.00 0.00 55.73 54.07 1im3 s ARG 71 Cb 0.14 0.41 0.02 0.00 -0.57 0.00 0.00 34.95 34.94 1im3 s ARG 71 CO 0.84 -0.42 0.54 -0.59 -1.08 0.00 0.00 175.30 174.58 1im3 s PHE 72 N -3.91 0.03 -0.04 5.89 -0.71 -1.26 -1.94 117.98 116.03 1im3 s PHE 72 Ca 0.12 -0.40 -0.00 0.00 -1.04 0.00 0.00 56.93 55.61 1im3 s PHE 72 Cb 0.03 0.38 0.03 0.00 -1.21 0.00 0.00 43.02 42.24 1im3 s PHE 72 CO -0.04 -0.99 0.00 0.08 -1.34 0.00 0.00 175.22 172.94 1im3 s VAL 73 N -3.93 0.22 -0.33 -2.49 1.01 -0.49 -4.98 120.40 109.41 1im3 s VAL 73 Ca 0.14 0.12 -0.10 0.00 0.00 0.00 0.00 61.98 62.14 1im3 s VAL 73 Cb -0.02 -0.34 0.01 0.00 0.00 0.00 0.00 36.38 36.03 1im3 s VAL 73 CO 0.02 0.18 0.16 0.12 0.00 0.00 0.00 175.10 175.59 1im3 s PHE 74 N 1.38 3.20 -0.59 5.22 5.36 -1.26 -2.28 117.98 129.01 1im3 s PHE 74 Ca -0.05 -0.79 0.05 0.00 -0.96 0.00 0.00 56.93 55.19 1im3 s PHE 74 Cb -0.13 -2.38 0.19 0.00 -0.34 0.00 0.00 43.02 40.36 1im3 s PHE 74 CO -0.02 -0.55 0.49 -3.47 -1.46 0.00 0.00 175.22 170.21 1im3 n ASP 75 N 4.97 1.93 -4.74 6.13 2.03 -0.31 -5.05 116.55 121.51 1im3 n ASP 75 Ca -0.13 -2.97 -0.41 0.00 0.52 0.00 0.00 54.79 51.80 1im3 n ASP 75 Cb 0.48 -0.68 -0.05 0.00 -0.72 0.00 0.00 41.12 40.15 1im3 n ASP 75 CO 0.00 0.00 0.00 -2.16 -1.92 0.00 0.00 177.20 173.12 1im3 s PRO 76 N -1.17 4.74 0.06 -0.67 0.04 -1.26 -1.68 135.00 135.06 1im3 s PRO 76 Ca 0.30 1.55 0.06 0.00 0.04 0.00 0.00 61.00 62.96 1im3 s PRO 76 Cb 0.03 -3.30 -0.03 0.00 0.04 0.00 0.00 34.50 31.24 1im3 s PRO 76 CO -0.15 0.32 -0.17 0.15 0.04 0.00 0.00 177.00 177.18 1im3 s LYS 77 N -0.70 1.06 -0.10 4.56 3.01 0.97 -0.27 119.74 128.27 1im3 s LYS 77 Ca 0.45 -0.95 -0.15 0.00 -1.01 0.00 0.00 55.97 54.30 1im3 s LYS 77 Cb -0.26 -1.17 -0.05 0.00 -1.01 0.00 0.00 37.83 35.34 1im3 s LYS 77 CO 0.33 0.28 0.37 0.00 0.51 0.00 0.00 175.35 176.84 1im3 s ALA 78 N -1.02 3.60 -0.22 5.17 0.00 -0.04 -1.01 121.76 128.24 1im3 s ALA 78 Ca 0.03 -0.32 -0.05 0.00 0.00 0.00 0.00 51.96 51.63 1im3 s ALA 78 Cb -0.09 -2.44 -0.01 0.00 0.00 0.00 0.00 23.12 20.57 1im3 s ALA 78 CO 0.02 0.21 -0.02 0.34 0.00 0.00 0.00 175.76 176.32 1im3 s ASP 79 N -0.03 4.50 -0.30 0.00 -1.08 0.12 -2.48 116.67 117.40 1im3 s ASP 79 Ca 0.21 -0.34 0.10 0.00 -0.52 0.00 0.00 52.55 52.00 1im3 s ASP 79 Cb -0.15 -1.78 0.73 0.00 -1.46 0.00 0.00 42.92 40.27 1im3 s ASP 79 CO 0.09 -0.01 1.77 -1.22 0.52 0.00 0.00 175.17 176.31 1im3 n TYR 80 N 4.74 2.36 -1.35 -5.34 4.01 0.14 -0.80 117.16 120.92 1im3 n TYR 80 Ca -0.18 -1.11 0.00 0.00 -0.16 0.00 0.00 57.90 56.45 1im3 n TYR 80 Cb 0.51 -0.66 0.00 0.00 -0.31 0.00 0.00 39.34 38.88 1im3 n TYR 80 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1im3 n GLY 81 N -0.04 -1.05 0.00 2.72 0.00 -1.26 -4.60 105.19 100.95 1im3 n GLY 81 Ca 0.38 -0.20 0.00 0.00 0.00 0.00 0.00 46.02 46.21 1im3 n GLY 81 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1im3 n GLY 82 N -0.34 2.89 3.34 -0.02 0.00 -1.26 -4.99 105.19 104.81 1im3 n GLY 82 Ca 0.00 -0.74 -0.25 0.00 0.00 0.00 0.00 46.02 45.03 1im3 n GLY 82 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1im3 s VAL 83 N 0.00 1.97 0.00 1.61 0.11 -1.26 -5.13 120.40 117.69 1im3 s VAL 83 Ca 0.00 -1.73 0.00 0.00 -2.93 0.00 0.00 61.98 57.32 1im3 s VAL 83 Cb 0.00 -1.80 0.00 0.00 -1.53 0.00 0.00 36.38 33.05 1im3 s VAL 83 CO 0.00 -0.06 0.00 0.61 -3.33 0.00 0.00 175.10 172.32 1im3 n GLY 84 N 0.81 3.87 3.49 6.54 0.00 -1.26 -0.68 105.19 117.96 1im3 n GLY 84 Ca -0.17 -0.76 -0.09 0.00 0.00 0.00 0.00 46.02 45.00 1im3 n GLY 84 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1im3 s GLU 85 N 1.67 0.92 0.38 1.61 -1.05 -1.03 -4.99 118.70 116.20 1im3 s GLU 85 Ca 0.00 -0.31 -0.26 0.00 -0.15 0.00 0.00 54.97 54.25 1im3 s GLU 85 Cb 0.00 0.42 -0.09 0.00 -0.44 0.00 0.00 34.13 34.03 1im3 s GLU 85 CO 0.00 -0.40 1.15 -0.80 0.95 0.00 0.00 175.26 176.16 1im3 s ASN 86 N -2.46 6.66 0.04 0.83 0.01 -1.26 -0.86 114.94 117.89 1im3 s ASN 86 Ca 0.04 2.31 0.02 0.00 -0.71 0.00 0.00 52.86 54.52 1im3 s ASN 86 Cb -0.01 -2.61 -0.04 0.00 0.41 0.00 0.00 41.25 39.00 1im3 s ASN 86 CO -0.09 -0.58 0.04 -0.76 -1.51 0.00 0.00 177.10 174.20 1im3 s LEU 87 N -2.35 3.65 -0.20 0.60 1.43 0.63 -4.82 118.68 117.63 1im3 s LEU 87 Ca 0.55 -0.01 0.01 0.00 -1.03 0.00 0.00 54.13 53.65 1im3 s LEU 87 Cb -0.30 -2.22 0.03 0.00 0.03 0.00 0.00 46.19 43.73 1im3 s LEU 87 CO 0.38 0.23 -0.16 -0.31 0.23 0.00 0.00 176.35 176.72 1im3 s TYR 88 N -1.23 2.75 0.08 0.29 2.02 -1.26 -4.46 117.35 115.54 1im3 s TYR 88 Ca 0.24 -1.73 0.05 0.00 -0.37 0.00 0.00 57.07 55.26 1im3 s TYR 88 Cb -0.12 -1.84 -0.04 0.00 -0.40 0.00 0.00 41.96 39.57 1im3 s TYR 88 CO 0.15 -0.80 -0.02 0.14 -1.57 0.00 0.00 175.55 173.45 1im3 s VAL 89 N 1.29 3.87 0.50 0.71 -7.23 -1.26 -5.06 120.40 113.23 1im3 s VAL 89 Ca 0.01 -1.00 -0.22 0.00 -1.81 0.00 0.00 61.98 58.96 1im3 s VAL 89 Cb -0.15 -2.82 -0.06 0.00 0.56 0.00 0.00 36.38 33.91 1im3 s VAL 89 CO -0.10 0.16 1.20 -2.28 -0.31 0.00 0.00 175.10 173.76 1im3 s HIS 90 N -1.25 2.70 0.60 2.82 2.46 -1.26 -4.91 115.29 116.45 1im3 s HIS 90 Ca 0.24 1.51 0.31 0.00 0.47 0.00 0.00 55.06 57.58 1im3 s HIS 90 Cb -0.12 -3.45 1.86 0.00 -0.13 0.00 0.00 32.58 30.75 1im3 s HIS 90 CO 0.16 -1.82 2.25 0.00 -2.47 0.00 0.00 174.74 172.86 1im3 h ALA 91 N 1.73 1.51 0.00 1.58 0.00 -1.99 -0.94 119.26 121.15 1im3 h ALA 91 Ca -0.50 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.40 1im3 h ALA 91 Cb 1.26 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 19.05 1im3 h ALA 91 CO 0.59 -0.03 -0.06 -0.44 0.00 0.00 0.00 179.25 179.30 1im3 h ASP 92 N 0.00 0.00 -0.21 0.00 3.32 -1.99 -2.68 116.42 114.86 1im3 h ASP 92 Ca 0.01 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.06 1im3 h ASP 92 Cb 0.06 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.61 1im3 h ASP 92 CO -0.00 0.06 0.00 0.47 -1.72 0.00 0.00 179.24 178.05 1im3 n ASP 93 N -3.26 1.36 -3.85 6.45 10.43 -0.36 -4.76 116.55 122.57 1im3 n ASP 93 Ca -0.01 -1.86 -0.20 0.00 2.57 0.00 0.00 54.79 55.29 1im3 n ASP 93 Cb 0.27 -0.14 -0.17 0.00 1.84 0.00 0.00 41.12 42.92 1im3 n ASP 93 CO 0.00 0.00 0.00 -0.69 -1.07 0.00 0.00 177.20 175.44 1im3 s VAL 94 N -1.72 0.43 -0.11 2.53 1.01 -1.01 0.06 120.40 121.59 1im3 s VAL 94 Ca 0.23 -0.02 0.01 0.00 0.00 0.00 0.00 61.98 62.20 1im3 s VAL 94 Cb 0.12 -0.51 0.02 0.00 0.00 0.00 0.00 36.38 36.01 1im3 s VAL 94 CO 0.17 0.22 -0.12 -1.61 0.00 0.00 0.00 175.10 173.76 1im3 s GLU 95 N 1.21 1.96 -0.10 2.72 2.02 0.18 -4.96 118.70 121.73 1im3 s GLU 95 Ca -0.07 -0.45 0.04 0.00 0.02 0.00 0.00 54.97 54.51 1im3 s GLU 95 Cb -0.14 -1.77 -0.00 0.00 0.10 0.00 0.00 34.13 32.32 1im3 s GLU 95 CO -0.02 -0.14 -0.23 0.12 0.02 0.00 0.00 175.26 175.01 1im3 s PHE 96 N 1.25 2.57 -0.33 1.61 5.36 -1.26 -0.37 117.98 126.80 1im3 s PHE 96 Ca -0.02 -0.98 0.02 0.00 -0.96 0.00 0.00 56.93 54.99 1im3 s PHE 96 Cb -0.14 -1.71 0.09 0.00 -0.34 0.00 0.00 43.02 40.92 1im3 s PHE 96 CO -0.05 -0.38 0.04 0.08 -1.46 0.00 0.00 175.22 173.45 1im3 s VAL 97 N 0.29 2.46 0.12 3.12 1.01 0.27 -5.00 120.40 122.66 1im3 s VAL 97 Ca -0.17 -2.09 -0.34 0.00 0.00 0.00 0.00 61.98 59.37 1im3 s VAL 97 Cb -0.17 -2.69 -0.17 0.00 0.00 0.00 0.00 36.38 33.34 1im3 s VAL 97 CO 0.08 -0.46 1.07 -2.65 0.00 0.00 0.00 175.10 173.13 1im3 n PRO 98 N 4.36 0.69 -0.20 2.72 -0.02 -1.26 -0.45 135.00 140.85 1im3 n PRO 98 Ca -0.02 0.25 0.00 0.00 -2.02 0.00 0.00 63.50 61.71 1im3 n PRO 98 Cb 0.42 -1.69 0.00 0.00 -0.02 0.00 0.00 33.50 32.21 1im3 n PRO 98 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1im3 n GLY 99 N 1.94 1.97 1.19 -1.23 0.00 0.75 -4.74 105.19 105.06 1im3 n GLY 99 Ca 0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.19 1im3 n GLY 99 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1im3 n GLU 100 N -2.00 0.00 -3.83 1.61 1.02 0.40 -3.89 120.64 113.95 1im3 n GLU 100 Ca 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 57.16 57.07 1im3 n GLU 100 Cb 0.00 -0.42 -0.02 0.00 -0.02 0.00 0.00 31.44 30.98 1im3 n GLU 100 CO 0.00 0.00 0.00 -1.54 1.18 0.00 0.00 177.13 176.77 1im3 s SER 101 N -5.58 -0.27 -0.06 1.62 1.04 -0.62 -0.96 113.70 108.87 1im3 s SER 101 Ca 0.00 -0.56 -0.02 0.00 0.48 0.00 0.00 55.95 55.85 1im3 s SER 101 Cb 0.00 0.70 0.03 0.00 0.10 0.00 0.00 66.02 66.85 1im3 s SER 101 CO 0.00 -1.28 0.04 -0.22 0.98 0.00 0.00 173.24 172.76 1im3 s LEU 102 N -2.91 0.33 0.03 2.42 1.98 -0.34 -0.57 118.68 119.63 1im3 s LEU 102 Ca 0.11 -0.03 0.05 0.00 -2.89 0.00 0.00 54.13 51.37 1im3 s LEU 102 Cb -0.05 -0.26 -0.02 0.00 0.66 0.00 0.00 46.19 46.52 1im3 s LEU 102 CO 0.06 -0.23 -0.13 -0.54 -1.89 0.00 0.00 176.35 173.61 1im3 s LYS 103 N 2.09 0.92 0.09 1.98 1.02 0.51 -0.96 119.74 125.37 1im3 s LYS 103 Ca 0.05 -0.71 0.07 0.00 0.02 0.00 0.00 55.97 55.40 1im3 s LYS 103 Cb -0.12 -0.91 -0.03 0.00 -0.52 0.00 0.00 37.83 36.25 1im3 s LYS 103 CO -0.04 0.23 -0.18 1.67 -0.92 0.00 0.00 175.35 176.11 1im3 s TRP 104 N -0.79 1.51 -0.42 3.18 -2.14 -0.68 0.49 118.94 120.09 1im3 s TRP 104 Ca 0.01 -0.43 0.08 0.00 2.66 0.00 0.00 56.10 58.42 1im3 s TRP 104 Cb -0.07 -0.84 0.29 0.00 -3.10 0.00 0.00 33.47 29.74 1im3 s TRP 104 CO 0.01 0.13 0.77 -1.71 -2.66 0.00 0.00 176.95 173.49 1im3 n ASN 105 N 1.21 -0.84 -4.69 -2.66 5.15 0.11 -1.59 115.26 111.94 1im3 n ASN 105 Ca -0.20 -3.10 -0.42 0.00 -0.60 0.00 0.00 54.58 50.26 1im3 n ASN 105 Cb 0.54 0.41 -0.03 0.00 -0.53 0.00 0.00 39.78 40.17 1im3 n ASN 105 CO 0.00 0.00 0.00 -0.69 1.40 0.00 0.00 177.26 177.97 1im3 s VAL 106 N -0.79 3.00 0.02 3.44 1.01 0.13 -4.60 120.40 122.61 1im3 s VAL 106 Ca 0.33 0.50 0.04 0.00 0.00 0.00 0.00 61.98 62.85 1im3 s VAL 106 Cb 0.25 -3.32 -0.02 0.00 0.00 0.00 0.00 36.38 33.29 1im3 s VAL 106 CO -0.13 0.00 -0.11 -0.13 0.00 0.00 0.00 175.10 174.74 1im3 s ARG 107 N 2.38 0.80 -1.43 2.72 0.52 -1.26 -1.33 118.95 121.35 1im3 s ARG 107 Ca 0.73 -0.59 -0.14 0.00 -0.52 0.00 0.00 55.73 55.21 1im3 s ARG 107 Cb -0.40 -0.77 0.12 0.00 0.52 0.00 0.00 34.95 34.42 1im3 s ARG 107 CO 0.32 0.19 0.61 0.09 0.02 0.00 0.00 175.30 176.53 1im3 n ASN 108 N 2.22 -3.34 -4.57 0.23 3.02 -1.20 -4.91 115.26 106.71 1im3 n ASN 108 Ca -0.17 -0.66 -0.43 0.00 -0.03 0.00 0.00 54.58 53.29 1im3 n ASN 108 Cb 0.56 -2.77 -0.04 0.00 -0.61 0.00 0.00 39.78 36.92 1im3 n ASN 108 CO 0.00 0.00 0.00 -0.22 -2.62 0.00 0.00 177.26 174.42 1im3 s LEU 109 N -6.80 4.06 0.35 3.41 2.96 -1.07 -4.85 118.68 116.74 1im3 s LEU 109 Ca 0.56 0.21 -0.28 0.00 -0.22 0.00 0.00 54.13 54.39 1im3 s LEU 109 Cb -0.30 -3.14 -0.12 0.00 0.50 0.00 0.00 46.19 43.13 1im3 s LEU 109 CO 0.69 -0.94 1.45 0.47 -1.32 0.00 0.00 176.35 176.70 1im3 n ASP 110 N 6.89 3.50 -3.95 3.68 8.00 -1.26 -0.47 116.55 132.95 1im3 n ASP 110 Ca 0.05 1.21 -0.12 0.00 0.71 0.00 0.00 54.79 56.64 1im3 n ASP 110 Cb 0.48 -1.58 -0.08 0.00 -0.02 0.00 0.00 41.12 39.93 1im3 n ASP 110 CO 0.00 0.00 0.00 0.68 -0.39 0.00 0.00 177.20 177.49 1im3 s VAL 111 N -0.91 0.00 0.29 2.53 -7.23 -1.02 -4.84 120.40 109.22 1im3 s VAL 111 Ca 0.56 -1.79 -0.02 0.00 -1.81 0.00 0.00 61.98 58.92 1im3 s VAL 111 Cb -0.51 -2.44 -0.04 0.00 0.56 0.00 0.00 36.38 33.95 1im3 s VAL 111 CO 0.61 0.00 0.51 -0.04 -0.31 0.00 0.00 175.10 175.87 1im3 s MET 112 N -3.92 3.55 0.40 4.82 -1.94 -1.26 -4.78 119.30 116.16 1im3 s MET 112 Ca 0.34 -0.20 0.09 0.00 -1.71 0.00 0.00 55.69 54.21 1im3 s MET 112 Cb 0.04 -2.70 0.86 0.00 2.01 0.00 0.00 34.83 35.04 1im3 s MET 112 CO 0.14 0.23 1.99 -1.35 -0.01 0.00 0.00 175.02 176.02 1im3 h PRO 113 N 1.41 0.58 0.00 2.03 0.11 -2.02 0.12 132.00 134.23 1im3 h PRO 113 Ca -0.48 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.59 1im3 h PRO 113 Cb 1.20 -0.13 0.00 0.00 0.11 0.00 0.00 31.00 32.18 1im3 h PRO 113 CO 0.65 0.38 0.00 -0.89 -0.21 0.00 0.00 178.00 177.93 1im3 n ILE 114 N -4.47 1.38 -1.66 4.15 5.41 -1.26 -4.77 119.36 118.14 1im3 n ILE 114 Ca 0.08 0.35 -0.53 0.00 1.00 0.00 0.00 62.75 63.65 1im3 n ILE 114 Cb 0.23 -1.23 -0.06 0.00 -0.71 0.00 0.00 39.64 37.86 1im3 n ILE 114 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 176.55 176.88 1im3 n PHE 115 N -1.45 2.08 -0.04 1.39 7.35 0.03 -4.51 117.46 122.31 1im3 n PHE 115 Ca 0.02 0.30 -0.05 0.00 -0.76 0.00 0.00 57.45 56.97 1im3 n PHE 115 Cb 0.07 -2.54 -0.02 0.00 0.35 0.00 0.00 39.48 37.34 1im3 n PHE 115 CO 0.00 0.00 0.00 0.39 -0.76 0.00 0.00 176.76 176.39 1im3 n GLU 116 N 6.32 0.28 -4.27 -4.13 1.02 0.02 -5.01 120.64 114.88 1im3 n GLU 116 Ca 0.28 0.11 -0.17 0.00 -0.02 0.00 0.00 57.16 57.36 1im3 n GLU 116 Cb 0.20 -0.96 -0.09 0.00 -0.02 0.00 0.00 31.44 30.57 1im3 n GLU 116 CO 0.00 0.00 0.00 0.95 1.18 0.00 0.00 177.13 179.26 1im3 s THR 117 N -2.12 0.12 -0.28 2.62 -4.23 -0.78 -4.40 115.64 106.57 1im3 s THR 117 Ca -0.15 -2.00 -0.07 0.00 -1.18 0.00 0.00 61.69 58.28 1im3 s THR 117 Cb 0.02 -2.51 -0.01 0.00 1.34 0.00 0.00 72.50 71.35 1im3 s THR 117 CO 0.23 0.00 0.08 -0.22 -0.54 0.00 0.00 174.62 174.17 1im3 s LEU 118 N -3.30 3.69 -0.34 4.79 2.96 -0.28 -0.70 118.68 125.50 1im3 s LEU 118 Ca 0.38 -0.50 -0.12 0.00 -0.22 0.00 0.00 54.13 53.68 1im3 s LEU 118 Cb 0.05 -1.90 -0.00 0.00 0.50 0.00 0.00 46.19 44.84 1im3 s LEU 118 CO 0.19 -0.13 0.21 0.00 -1.32 0.00 0.00 176.35 175.29 1im3 s ALA 119 N 1.55 3.37 -0.37 5.97 0.00 -0.18 -1.03 121.76 131.08 1im3 s ALA 119 Ca 0.04 -1.48 -0.07 0.00 0.00 0.00 0.00 51.96 50.45 1im3 s ALA 119 Cb -0.16 -2.57 0.06 0.00 0.00 0.00 0.00 23.12 20.44 1im3 s ALA 119 CO 0.03 -1.08 0.15 -1.17 0.00 0.00 0.00 175.76 173.70 1im3 s LEU 120 N 1.65 4.62 -0.13 0.00 2.96 0.22 -0.02 118.68 127.97 1im3 s LEU 120 Ca 0.05 -1.32 -0.17 0.00 -0.22 0.00 0.00 54.13 52.47 1im3 s LEU 120 Cb -0.18 -1.89 -0.04 0.00 0.50 0.00 0.00 46.19 44.57 1im3 s LEU 120 CO 0.08 -0.40 0.43 -0.60 -1.32 0.00 0.00 176.35 174.54 1im3 s ARG 121 N 1.38 4.32 0.01 1.98 3.52 -0.68 -0.50 118.95 128.99 1im3 s ARG 121 Ca 0.00 0.35 0.05 0.00 -0.13 0.00 0.00 55.73 56.00 1im3 s ARG 121 Cb -0.21 -3.43 -0.02 0.00 -1.56 0.00 0.00 34.95 29.73 1im3 s ARG 121 CO 0.02 0.18 -0.14 -0.51 -0.81 0.00 0.00 175.30 174.04 1im3 s LEU 122 N 0.59 2.09 -0.17 -0.88 1.43 -0.03 -1.16 118.68 120.55 1im3 s LEU 122 Ca 0.23 -0.34 -0.00 0.00 -1.03 0.00 0.00 54.13 52.99 1im3 s LEU 122 Cb -0.15 -0.67 0.04 0.00 0.03 0.00 0.00 46.19 45.45 1im3 s LEU 122 CO 0.09 0.11 -0.06 0.54 0.23 0.00 0.00 176.35 177.26 1im3 s VAL 123 N -0.56 1.19 -0.22 -1.59 0.11 -0.97 -1.12 120.40 117.24 1im3 s VAL 123 Ca 0.04 -0.70 -0.04 0.00 -2.93 0.00 0.00 61.98 58.35 1im3 s VAL 123 Cb -0.06 -1.36 -0.01 0.00 -1.53 0.00 0.00 36.38 33.42 1im3 s VAL 123 CO 0.00 0.12 -0.02 -0.76 -3.33 0.00 0.00 175.10 171.11 1im3 s LEU 124 N 1.60 3.02 -0.96 2.54 1.43 0.17 -1.40 118.68 125.07 1im3 s LEU 124 Ca 0.00 -0.34 0.00 0.00 -1.03 0.00 0.00 54.13 52.77 1im3 s LEU 124 Cb -0.15 -1.77 0.00 0.00 0.03 0.00 0.00 46.19 44.29 1im3 s LEU 124 CO -0.08 -0.00 0.00 0.00 0.23 0.00 0.00 176.35 176.50 1im3 n GLN 125 N 4.69 -2.23 0.00 1.70 1.13 -0.82 0.26 117.38 122.11 1im3 n GLN 125 Ca -0.18 0.54 0.00 0.00 -1.94 0.00 0.00 57.00 55.43 1im3 n GLN 125 Cb 0.51 -5.10 0.00 0.00 0.11 0.00 0.00 30.24 25.76 1im3 n GLN 125 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1im3 n GLY 126 N -0.73 2.18 3.71 1.08 0.00 -1.26 -5.04 105.19 105.13 1im3 n GLY 126 Ca -0.13 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.49 1im3 n GLY 126 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1im3 s ASP 127 N -1.79 6.96 -0.08 1.61 1.01 0.14 -5.02 116.67 119.51 1im3 s ASP 127 Ca 0.00 1.16 -0.16 0.00 0.71 0.00 0.00 52.55 54.26 1im3 s ASP 127 Cb 0.00 -2.41 -0.05 0.00 1.01 0.00 0.00 42.92 41.48 1im3 s ASP 127 CO 0.00 -0.13 0.42 -0.69 0.21 0.00 0.00 175.17 174.98 1im3 s VAL 128 N 0.90 5.15 -0.05 -1.27 1.01 -1.26 -0.66 120.40 124.22 1im3 s VAL 128 Ca 0.37 0.85 -0.05 0.00 0.00 0.00 0.00 61.98 63.15 1im3 s VAL 128 Cb -0.17 -3.75 0.01 0.00 0.00 0.00 0.00 36.38 32.47 1im3 s VAL 128 CO 0.17 0.42 0.14 0.27 0.00 0.00 0.00 175.10 176.11 1im3 s ILE 129 N 0.01 0.00 -0.09 2.22 -4.36 -0.28 -5.00 121.20 113.70 1im3 s ILE 129 Ca 0.24 -0.01 -0.01 0.00 -0.26 0.00 0.00 60.65 60.61 1im3 s ILE 129 Cb -0.15 -0.21 -0.03 0.00 1.25 0.00 0.00 42.46 43.32 1im3 s ILE 129 CO 0.10 -0.00 -0.05 0.26 0.24 0.00 0.00 174.94 175.49 1im3 s TRP 130 N 0.06 3.01 0.21 1.37 0.52 -1.26 -0.85 118.94 122.00 1im3 s TRP 130 Ca -0.00 -0.01 0.11 0.00 0.02 0.00 0.00 56.10 56.23 1im3 s TRP 130 Cb -0.01 -1.78 -0.05 0.00 -1.15 0.00 0.00 33.47 30.49 1im3 s TRP 130 CO 0.00 0.29 -0.23 -0.51 0.02 0.00 0.00 176.95 176.52 1im3 s LEU 131 N -0.59 2.48 -0.03 2.99 1.02 0.35 -4.97 118.68 119.93 1im3 s LEU 131 Ca 0.09 -0.90 0.03 0.00 0.02 0.00 0.00 54.13 53.37 1im3 s LEU 131 Cb -0.12 -1.16 0.00 0.00 0.02 0.00 0.00 46.19 44.93 1im3 s LEU 131 CO 0.02 0.10 -0.11 -0.60 0.02 0.00 0.00 176.35 175.79 1im3 s ARG 132 N -2.86 1.12 -0.08 1.70 3.52 -1.26 -0.61 118.95 120.48 1im3 s ARG 132 Ca 0.23 -0.37 0.00 0.00 -0.13 0.00 0.00 55.73 55.46 1im3 s ARG 132 Cb -0.07 -1.03 0.02 0.00 -1.56 0.00 0.00 34.95 32.31 1im3 s ARG 132 CO 0.11 0.14 -0.06 0.00 -0.81 0.00 0.00 175.30 174.68 1im3 s VAL 134 N 1.43 5.26 0.32 0.00 1.01 -1.26 -1.13 120.40 126.03 1im3 s VAL 134 Ca -0.02 0.44 -0.29 0.00 0.00 0.00 0.00 61.98 62.11 1im3 s VAL 134 Cb -0.13 -3.62 -0.12 0.00 0.00 0.00 0.00 36.38 32.50 1im3 s VAL 134 CO -0.04 0.27 1.40 -2.65 0.00 0.00 0.00 175.10 174.08 1im3 n PRO 135 N 4.63 2.31 -0.01 2.72 -0.02 -1.26 -4.63 135.00 138.75 1im3 n PRO 135 Ca -0.11 0.81 -0.15 0.00 -2.02 0.00 0.00 63.50 62.03 1im3 n PRO 135 Cb 0.51 -2.47 -0.14 0.00 -0.02 0.00 0.00 33.50 31.38 1im3 n PRO 135 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 1im3 n GLU 136 N 1.03 0.69 0.00 -0.52 1.02 -0.88 -4.94 120.64 117.04 1im3 n GLU 136 Ca 0.06 0.28 0.00 0.00 -0.02 0.00 0.00 57.16 57.48 1im3 n GLU 136 Cb 0.36 -1.76 0.00 0.00 -0.02 0.00 0.00 31.44 30.02 1im3 n GLU 136 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59