#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 0.63 -0.23 6.00 1.48 -1.26 -5.07 118.94 120.50 1im3 s TRP 44 Ca 0.00 -1.02 -0.29 0.00 -1.06 0.00 0.00 56.10 53.73 1im3 s TRP 44 Cb 0.00 -0.43 0.16 0.00 -1.16 0.00 0.00 33.47 32.04 1im3 s TRP 44 CO 0.00 -0.31 1.18 -0.59 -4.06 0.00 0.00 176.95 173.17 1im3 s PHE 45 N -3.83 -0.21 -0.01 1.66 -0.12 -1.26 -2.84 117.98 111.37 1im3 s PHE 45 Ca 0.08 0.38 0.00 0.00 -0.05 0.00 0.00 56.93 57.34 1im3 s PHE 45 Cb 0.07 0.47 0.02 0.00 -0.63 0.00 0.00 43.02 42.95 1im3 s PHE 45 CO -0.08 -0.18 0.02 1.14 -0.05 0.00 0.00 175.22 176.06 1im3 s GLN 46 N -0.96 -0.02 -0.24 1.99 -2.07 0.66 -4.98 119.66 114.05 1im3 s GLN 46 Ca 0.04 0.14 -0.29 0.00 -1.82 0.00 0.00 55.36 53.42 1im3 s GLN 46 Cb -0.01 -0.19 -0.01 0.00 -1.09 0.00 0.00 33.01 31.71 1im3 s GLN 46 CO -0.04 -0.12 1.31 0.42 -1.32 0.00 0.00 175.29 175.54 1im3 s ILE 47 N 0.79 4.16 -0.15 3.63 1.01 -1.26 -1.51 121.20 127.86 1im3 s ILE 47 Ca -0.07 1.35 -0.11 0.00 0.00 0.00 0.00 60.65 61.82 1im3 s ILE 47 Cb -0.10 -4.05 -0.05 0.00 0.01 0.00 0.00 42.46 38.27 1im3 s ILE 47 CO -0.02 -0.32 -0.14 -0.62 0.00 0.00 0.00 174.94 173.84 1im3 n GLU 48 N 7.05 0.47 -4.28 2.79 1.02 -0.21 -5.00 120.64 122.48 1im3 n GLU 48 Ca 0.15 0.52 -0.17 0.00 -0.02 0.00 0.00 57.16 57.64 1im3 n GLU 48 Cb 0.46 -1.69 -0.10 0.00 -0.02 0.00 0.00 31.44 30.08 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 -5.89 2.12 -0.35 1.62 2.15 -1.09 -4.92 116.67 110.30 1im3 s ASP 49 Ca -0.17 -0.97 -0.05 0.00 0.43 0.00 0.00 52.55 51.79 1im3 s ASP 49 Cb 0.03 -0.07 0.19 0.00 -0.30 0.00 0.00 42.92 42.77 1im3 s ASP 49 CO 0.27 -0.23 0.97 0.21 -0.17 0.00 0.00 175.17 176.23 1im3 s ASN 50 N -3.05 -0.57 0.06 -0.34 2.47 -1.25 -1.48 114.94 110.79 1im3 s ASN 50 Ca 0.17 -0.35 0.02 0.00 0.42 0.00 0.00 52.86 53.12 1im3 s ASN 50 Cb -0.00 0.73 -0.03 0.00 -1.45 0.00 0.00 41.25 40.49 1im3 s ASN 50 CO 0.03 -0.06 -0.07 -0.13 -3.72 0.00 0.00 177.10 173.16 1im3 s ARG 51 N 1.78 0.65 0.13 0.43 0.52 -0.08 -4.92 118.95 117.45 1im3 s ARG 51 Ca 0.16 -1.01 -0.16 0.00 -0.52 0.00 0.00 55.73 54.20 1im3 s ARG 51 Cb 0.03 -0.22 0.04 0.00 0.52 0.00 0.00 34.95 35.32 1im3 s ARG 51 CO -0.13 0.01 0.41 0.00 0.02 0.00 0.00 175.30 175.62 1im3 s TYR 53 N -3.80 -0.57 -0.15 0.00 -0.85 0.01 -2.05 117.35 109.93 1im3 s TYR 53 Ca 0.03 0.66 -0.02 0.00 -0.52 0.00 0.00 57.07 57.22 1im3 s TYR 53 Cb 0.02 0.47 -0.02 0.00 0.38 0.00 0.00 41.96 42.81 1im3 s TYR 53 CO -0.12 -0.73 -0.09 0.42 -1.52 0.00 0.00 175.55 173.51 1im3 s ILE 54 N -2.59 3.39 -0.34 -3.49 1.01 -1.26 -1.53 121.20 116.38 1im3 s ILE 54 Ca -0.04 -0.53 -0.00 0.00 0.00 0.00 0.00 60.65 60.07 1im3 s ILE 54 Cb -0.01 -2.46 0.11 0.00 0.01 0.00 0.00 42.46 40.11 1im3 s ILE 54 CO -0.03 0.50 0.14 -0.62 0.00 0.00 0.00 174.94 174.93 1im3 s ASP 55 N 0.51 3.85 -0.35 3.58 2.15 -0.56 -4.81 116.67 121.05 1im3 s ASP 55 Ca -0.06 -1.89 -0.03 0.00 0.43 0.00 0.00 52.55 51.00 1im3 s ASP 55 Cb -0.15 -0.85 0.00 0.00 -0.30 0.00 0.00 42.92 41.63 1im3 s ASP 55 CO 0.03 -0.38 0.37 -3.20 -0.17 0.00 0.00 175.17 171.83 1im3 n ASN 56 N 4.51 -5.25 -1.55 -0.34 5.15 -1.26 -3.85 115.26 112.67 1im3 n ASN 56 Ca 0.01 0.09 -0.10 0.00 -0.60 0.00 0.00 54.58 53.99 1im3 n ASN 56 Cb 0.40 -3.41 -0.03 0.00 -0.53 0.00 0.00 39.78 36.21 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 -1.04 0.58 3.07 8.20 0.00 -1.26 -4.92 105.19 109.82 1im3 n GLY 57 Ca 0.02 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.87 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 -3.32 0.70 -0.08 1.61 1.02 -1.25 -2.20 119.74 116.22 1im3 s LYS 58 Ca 0.00 -0.56 -0.05 0.00 0.02 0.00 0.00 55.97 55.38 1im3 s LYS 58 Cb 0.00 -0.64 -0.04 0.00 -0.52 0.00 0.00 37.83 36.63 1im3 s LYS 58 CO 0.00 0.16 0.13 -1.17 -0.92 0.00 0.00 175.35 173.55 1im3 s LEU 59 N -0.87 4.27 -0.08 3.17 2.96 0.12 -1.49 118.68 126.76 1im3 s LEU 59 Ca -0.01 0.38 -0.00 0.00 -0.22 0.00 0.00 54.13 54.28 1im3 s LEU 59 Cb -0.06 -2.21 0.02 0.00 0.50 0.00 0.00 46.19 44.44 1im3 s LEU 59 CO 0.00 0.36 -0.04 -0.36 -1.32 0.00 0.00 176.35 174.99 1im3 s PHE 60 N -1.11 1.01 -0.02 5.38 0.08 -0.59 -1.88 117.98 120.86 1im3 s PHE 60 Ca 0.19 -0.40 -0.01 0.00 0.12 0.00 0.00 56.93 56.83 1im3 s PHE 60 Cb -0.12 -0.95 0.02 0.00 -0.57 0.00 0.00 43.02 41.40 1im3 s PHE 60 CO 0.09 -0.37 0.04 0.00 -0.10 0.00 0.00 175.22 174.88 1im3 s ALA 61 N 1.64 -0.01 0.01 5.36 0.00 -0.44 -0.81 121.76 127.50 1im3 s ALA 61 Ca 0.01 0.26 0.03 0.00 0.00 0.00 0.00 51.96 52.27 1im3 s ALA 61 Cb -0.13 -0.19 -0.01 0.00 0.00 0.00 0.00 23.12 22.79 1im3 s ALA 61 CO -0.05 -0.08 -0.11 0.50 0.00 0.00 0.00 175.76 176.03 1im3 s ARG 62 N 0.68 0.80 0.22 0.00 3.52 0.53 0.22 118.95 124.91 1im3 s ARG 62 Ca -0.06 -0.48 -0.23 0.00 -0.13 0.00 0.00 55.73 54.83 1im3 s ARG 62 Cb -0.08 -0.76 0.05 0.00 -1.56 0.00 0.00 34.95 32.60 1im3 s ARG 62 CO -0.02 0.20 0.87 0.20 -0.81 0.00 0.00 175.30 175.74 1im3 s GLY 63 N -0.57 -0.11 -0.08 8.12 0.00 -0.76 -0.91 107.32 113.02 1im3 s GLY 63 Ca 0.02 -0.13 -0.24 0.00 0.00 0.00 0.00 44.72 44.37 1im3 s GLY 63 CO 0.00 0.12 0.55 -0.45 0.00 0.00 0.00 173.10 173.32 1im3 s SER 64 N -2.98 -0.51 -0.04 1.64 0.15 -0.55 -2.01 113.70 109.40 1im3 s SER 64 Ca 0.13 0.64 -0.02 0.00 0.70 0.00 0.00 55.95 57.39 1im3 s SER 64 Cb -0.03 0.62 0.03 0.00 -1.71 0.00 0.00 66.02 64.92 1im3 s SER 64 CO 0.05 -0.47 0.10 -0.63 1.20 0.00 0.00 173.24 173.49 1im3 s ILE 65 N -0.89 -0.04 0.03 6.45 1.01 -0.12 -1.04 121.20 126.60 1im3 s ILE 65 Ca -0.09 0.13 0.06 0.00 0.00 0.00 0.00 60.65 60.75 1im3 s ILE 65 Cb -0.02 -0.17 -0.03 0.00 0.01 0.00 0.00 42.46 42.25 1im3 s ILE 65 CO 0.06 0.05 -0.15 -0.69 0.00 0.00 0.00 174.94 174.22 1im3 s VAL 66 N 0.80 3.04 -1.75 2.92 1.01 -0.57 -1.40 120.40 124.45 1im3 s VAL 66 Ca -0.06 -1.06 0.00 0.00 0.00 0.00 0.00 61.98 60.86 1im3 s VAL 66 Cb -0.08 -2.29 0.00 0.00 0.00 0.00 0.00 36.38 34.00 1im3 s VAL 66 CO -0.03 0.36 0.00 0.61 0.00 0.00 0.00 175.10 176.03 1im3 n GLY 67 N 1.56 -1.71 2.06 4.51 0.00 0.53 -0.25 105.19 111.89 1im3 n GLY 67 Ca -0.16 -1.11 -0.21 0.00 0.00 0.00 0.00 46.02 44.54 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 1.05 3.66 -4.75 1.61 6.94 -1.13 -2.36 115.26 120.28 1im3 n ASN 68 Ca 0.00 -3.65 -0.41 0.00 -0.02 0.00 0.00 54.58 50.50 1im3 n ASN 68 Cb 0.00 -0.81 -0.02 0.00 -2.36 0.00 0.00 39.78 36.59 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 -3.31 4.16 0.09 -3.83 1.00 -1.26 -4.33 119.30 111.82 1im3 s MET 69 Ca 0.55 2.50 0.23 0.00 0.00 0.00 0.00 55.69 58.97 1im3 s MET 69 Cb 0.47 -3.04 -0.01 0.00 0.00 0.00 0.00 34.83 32.25 1im3 s MET 69 CO 0.09 -0.56 0.97 -1.13 0.00 0.00 0.00 175.02 174.39 1im3 n SER 70 N 2.07 0.60 -3.86 3.03 3.41 -1.26 -0.35 113.62 117.25 1im3 n SER 70 Ca 0.07 0.00 -0.09 0.00 -0.26 0.00 0.00 58.87 58.59 1im3 n SER 70 Cb 0.38 0.83 -0.06 0.00 -0.26 0.00 0.00 64.21 65.11 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 1.14 0.20 4.33 1.70 -1.26 -4.78 118.95 116.99 1im3 s ARG 71 Ca 0.01 -1.01 -0.18 0.00 -0.47 0.00 0.00 55.73 54.08 1im3 s ARG 71 Cb 0.13 0.41 0.03 0.00 -0.57 0.00 0.00 34.95 34.95 1im3 s ARG 71 CO 0.81 -0.43 0.54 -0.59 -1.08 0.00 0.00 175.30 174.54 1im3 s PHE 72 N -3.91 -0.10 -0.05 5.89 -0.71 -1.26 -1.80 117.98 116.05 1im3 s PHE 72 Ca 0.12 -0.25 0.00 0.00 -1.04 0.00 0.00 56.93 55.75 1im3 s PHE 72 Cb 0.02 0.40 0.03 0.00 -1.21 0.00 0.00 43.02 42.26 1im3 s PHE 72 CO -0.04 -0.95 -0.02 0.08 -1.34 0.00 0.00 175.22 172.96 1im3 s VAL 73 N -3.88 0.37 -0.37 -2.49 1.01 -0.53 -4.98 120.40 109.53 1im3 s VAL 73 Ca 0.10 0.02 -0.11 0.00 0.00 0.00 0.00 61.98 61.99 1im3 s VAL 73 Cb -0.01 -0.46 0.02 0.00 0.00 0.00 0.00 36.38 35.93 1im3 s VAL 73 CO -0.01 0.21 0.21 0.12 0.00 0.00 0.00 175.10 175.62 1im3 s PHE 74 N 1.28 3.24 -0.62 5.22 5.36 -1.26 -2.26 117.98 128.94 1im3 s PHE 74 Ca -0.06 -0.92 0.05 0.00 -0.96 0.00 0.00 56.93 55.04 1im3 s PHE 74 Cb -0.13 -2.44 0.18 0.00 -0.34 0.00 0.00 43.02 40.29 1im3 s PHE 74 CO -0.02 -0.63 0.49 -3.47 -1.46 0.00 0.00 175.22 170.12 1im3 n ASP 75 N 5.00 2.20 -4.74 6.13 2.03 -0.27 -5.05 116.55 121.86 1im3 n ASP 75 Ca -0.12 -3.03 -0.41 0.00 0.52 0.00 0.00 54.79 51.76 1im3 n ASP 75 Cb 0.46 -0.70 -0.04 0.00 -0.72 0.00 0.00 41.12 40.12 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 -1.21 4.68 0.09 -0.67 0.04 -1.26 -1.54 135.00 135.14 1im3 s PRO 76 Ca 0.28 1.56 0.08 0.00 0.04 0.00 0.00 61.00 62.96 1im3 s PRO 76 Cb 0.00 -3.32 -0.03 0.00 0.04 0.00 0.00 34.50 31.19 1im3 s PRO 76 CO -0.16 0.21 -0.20 0.15 0.04 0.00 0.00 177.00 177.04 1im3 s LYS 77 N -0.34 1.09 -0.11 4.56 3.01 0.15 -0.14 119.74 127.96 1im3 s LYS 77 Ca 0.47 -1.11 -0.13 0.00 -1.01 0.00 0.00 55.97 54.19 1im3 s LYS 77 Cb -0.26 -1.30 -0.05 0.00 -1.01 0.00 0.00 37.83 35.21 1im3 s LYS 77 CO 0.32 0.30 0.32 0.00 0.51 0.00 0.00 175.35 176.80 1im3 s ALA 78 N -1.15 3.65 -0.23 5.17 0.00 0.14 -1.15 121.76 128.20 1im3 s ALA 78 Ca 0.05 -0.39 -0.05 0.00 0.00 0.00 0.00 51.96 51.57 1im3 s ALA 78 Cb -0.10 -2.35 -0.01 0.00 0.00 0.00 0.00 23.12 20.66 1im3 s ALA 78 CO 0.04 0.27 -0.02 0.34 0.00 0.00 0.00 175.76 176.39 1im3 s ASP 79 N -0.17 4.50 -0.32 0.00 -1.08 -0.21 -2.45 116.67 116.94 1im3 s ASP 79 Ca 0.19 -0.34 0.09 0.00 -0.52 0.00 0.00 52.55 51.97 1im3 s ASP 79 Cb -0.14 -1.78 0.73 0.00 -1.46 0.00 0.00 42.92 40.27 1im3 s ASP 79 CO 0.07 -0.02 1.80 -1.22 0.52 0.00 0.00 175.17 176.32 1im3 n TYR 80 N 4.80 2.47 -1.43 -5.34 4.01 0.06 -0.62 117.16 121.11 1im3 n TYR 80 Ca -0.18 -1.20 0.00 0.00 -0.16 0.00 0.00 57.90 56.36 1im3 n TYR 80 Cb 0.51 -0.70 0.00 0.00 -0.31 0.00 0.00 39.34 38.84 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 -0.16 -1.24 0.00 2.72 0.00 -1.26 -4.60 105.19 100.65 1im3 n GLY 81 Ca 0.41 -0.18 0.00 0.00 0.00 0.00 0.00 46.02 46.25 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 -0.33 2.86 3.34 -0.02 0.00 -1.26 -4.99 105.19 104.79 1im3 n GLY 82 Ca 0.00 -0.73 -0.26 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 2.01 0.00 1.61 0.11 -1.26 -5.13 120.40 117.73 1im3 s VAL 83 Ca 0.00 -1.69 0.00 0.00 -2.93 0.00 0.00 61.98 57.36 1im3 s VAL 83 Cb 0.00 -1.81 0.00 0.00 -1.53 0.00 0.00 36.38 33.04 1im3 s VAL 83 CO 0.00 -0.01 0.00 0.61 -3.33 0.00 0.00 175.10 172.37 1im3 n GLY 84 N 0.91 3.96 3.48 6.54 0.00 -1.26 -0.76 105.19 118.05 1im3 n GLY 84 Ca -0.18 -0.82 -0.10 0.00 0.00 0.00 0.00 46.02 44.92 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 1.58 0.97 0.42 1.61 -1.05 -1.03 -4.99 118.70 116.21 1im3 s GLU 85 Ca 0.00 -0.35 -0.24 0.00 -0.15 0.00 0.00 54.97 54.23 1im3 s GLU 85 Cb 0.00 0.45 -0.08 0.00 -0.44 0.00 0.00 34.13 34.05 1im3 s GLU 85 CO 0.00 -0.42 1.12 -0.80 0.95 0.00 0.00 175.26 176.11 1im3 s ASN 86 N -2.55 6.47 0.09 0.83 0.01 -1.26 -0.69 114.94 117.84 1im3 s ASN 86 Ca 0.04 2.21 0.05 0.00 -0.71 0.00 0.00 52.86 54.45 1im3 s ASN 86 Cb -0.01 -2.60 -0.04 0.00 0.41 0.00 0.00 41.25 39.01 1im3 s ASN 86 CO -0.10 -0.70 0.00 -0.76 -1.51 0.00 0.00 177.10 174.03 1im3 s LEU 87 N -2.76 3.48 -0.17 0.60 1.43 0.80 -4.81 118.68 117.25 1im3 s LEU 87 Ca 0.60 -0.17 0.01 0.00 -1.03 0.00 0.00 54.13 53.53 1im3 s LEU 87 Cb -0.27 -2.21 0.03 0.00 0.03 0.00 0.00 46.19 43.77 1im3 s LEU 87 CO 0.33 0.17 -0.15 -0.31 0.23 0.00 0.00 176.35 176.62 1im3 s TYR 88 N -1.33 2.40 0.07 0.29 2.02 -1.26 -4.50 117.35 115.03 1im3 s TYR 88 Ca 0.26 -1.43 0.05 0.00 -0.37 0.00 0.00 57.07 55.58 1im3 s TYR 88 Cb -0.12 -1.69 -0.04 0.00 -0.40 0.00 0.00 41.96 39.71 1im3 s TYR 88 CO 0.19 -0.72 -0.07 0.14 -1.57 0.00 0.00 175.55 173.51 1im3 s VAL 89 N 1.41 3.56 0.51 0.71 -7.23 -1.26 -5.06 120.40 113.04 1im3 s VAL 89 Ca 0.03 -1.06 -0.22 0.00 -1.81 0.00 0.00 61.98 58.93 1im3 s VAL 89 Cb -0.14 -2.63 -0.06 0.00 0.56 0.00 0.00 36.38 34.11 1im3 s VAL 89 CO -0.11 0.21 1.23 -2.28 -0.31 0.00 0.00 175.10 173.84 1im3 s HIS 90 N -1.16 2.60 0.59 2.82 2.46 -1.26 -4.91 115.29 116.43 1im3 s HIS 90 Ca 0.21 1.48 0.29 0.00 0.47 0.00 0.00 55.06 57.51 1im3 s HIS 90 Cb -0.11 -3.52 1.76 0.00 -0.13 0.00 0.00 32.58 30.58 1im3 s HIS 90 CO 0.12 -2.05 2.22 0.00 -2.47 0.00 0.00 174.74 172.57 1im3 h ALA 91 N 1.62 1.61 0.00 1.58 0.00 -1.99 -1.19 119.26 120.89 1im3 h ALA 91 Ca -0.50 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.41 1im3 h ALA 91 Cb 1.27 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.07 1im3 h ALA 91 CO 0.58 -0.05 0.00 -0.44 0.00 0.00 0.00 179.25 179.34 1im3 h ASP 92 N 0.00 0.00 -0.26 0.00 3.32 -1.99 -2.67 116.42 114.82 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 0.08 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.63 1im3 h ASP 92 CO -0.00 0.00 0.00 0.47 -1.72 0.00 0.00 179.24 177.99 1im3 n ASP 93 N -2.98 1.81 -3.88 6.45 10.43 -0.45 -4.79 116.55 123.14 1im3 n ASP 93 Ca -0.00 -1.84 -0.20 0.00 2.57 0.00 0.00 54.79 55.32 1im3 n ASP 93 Cb 0.23 -0.17 -0.16 0.00 1.84 0.00 0.00 41.12 42.86 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 -1.66 0.51 -0.10 2.53 1.01 -1.01 0.21 120.40 121.89 1im3 s VAL 94 Ca 0.29 -0.09 0.01 0.00 0.00 0.00 0.00 61.98 62.19 1im3 s VAL 94 Cb 0.15 -0.55 0.02 0.00 0.00 0.00 0.00 36.38 36.00 1im3 s VAL 94 CO 0.22 0.23 -0.11 -1.61 0.00 0.00 0.00 175.10 173.83 1im3 s GLU 95 N 1.03 1.75 -0.07 2.72 2.02 0.18 -4.96 118.70 121.38 1im3 s GLU 95 Ca -0.09 -0.38 0.05 0.00 0.02 0.00 0.00 54.97 54.57 1im3 s GLU 95 Cb -0.14 -1.62 -0.00 0.00 0.10 0.00 0.00 34.13 32.46 1im3 s GLU 95 CO -0.01 -0.14 -0.23 0.12 0.02 0.00 0.00 175.26 175.02 1im3 s PHE 96 N 1.24 2.38 -0.32 1.61 5.36 -1.26 -0.28 117.98 126.72 1im3 s PHE 96 Ca -0.03 -0.82 0.03 0.00 -0.96 0.00 0.00 56.93 55.15 1im3 s PHE 96 Cb -0.14 -1.58 0.09 0.00 -0.34 0.00 0.00 43.02 41.05 1im3 s PHE 96 CO -0.04 -0.29 0.02 0.08 -1.46 0.00 0.00 175.22 173.53 1im3 s VAL 97 N 0.08 2.09 0.09 3.12 1.01 0.50 -5.00 120.40 122.29 1im3 s VAL 97 Ca -0.10 -2.08 -0.36 0.00 0.00 0.00 0.00 61.98 59.44 1im3 s VAL 97 Cb -0.15 -2.48 -0.18 0.00 0.00 0.00 0.00 36.38 33.57 1im3 s VAL 97 CO 0.06 -0.48 1.13 -2.65 0.00 0.00 0.00 175.10 173.16 1im3 n PRO 98 N 4.36 0.68 -0.19 2.72 -0.02 -1.26 -0.48 135.00 140.81 1im3 n PRO 98 Ca -0.00 0.24 0.00 0.00 -2.02 0.00 0.00 63.50 61.72 1im3 n PRO 98 Cb 0.42 -1.75 0.00 0.00 -0.02 0.00 0.00 33.50 32.16 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 2.01 2.10 1.15 -1.23 0.00 0.52 -4.77 105.19 104.97 1im3 n GLY 99 Ca 0.18 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.20 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 -3.79 1.61 1.02 0.37 -3.89 120.64 113.96 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 -0.44 -0.02 0.00 -0.02 0.00 0.00 31.44 30.96 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 -5.71 -0.29 -0.06 1.62 1.04 -0.69 -0.35 113.70 109.27 1im3 s SER 101 Ca 0.00 -0.50 -0.02 0.00 0.48 0.00 0.00 55.95 55.91 1im3 s SER 101 Cb 0.00 0.68 0.03 0.00 0.10 0.00 0.00 66.02 66.83 1im3 s SER 101 CO 0.00 -1.24 0.03 -0.22 0.98 0.00 0.00 173.24 172.79 1im3 s LEU 102 N -2.90 0.40 0.03 2.42 1.98 -0.49 -0.37 118.68 119.75 1im3 s LEU 102 Ca 0.10 -0.01 0.04 0.00 -2.89 0.00 0.00 54.13 51.38 1im3 s LEU 102 Cb -0.05 -0.29 -0.02 0.00 0.66 0.00 0.00 46.19 46.49 1im3 s LEU 102 CO 0.04 -0.22 -0.13 -0.54 -1.89 0.00 0.00 176.35 173.61 1im3 s LYS 103 N 2.03 0.92 0.09 1.98 1.02 0.62 -0.94 119.74 125.45 1im3 s LYS 103 Ca 0.04 -0.67 0.07 0.00 0.02 0.00 0.00 55.97 55.43 1im3 s LYS 103 Cb -0.12 -0.90 -0.03 0.00 -0.52 0.00 0.00 37.83 36.25 1im3 s LYS 103 CO -0.04 0.23 -0.17 1.67 -0.92 0.00 0.00 175.35 176.11 1im3 s TRP 104 N -0.72 1.52 -0.42 3.18 -2.14 -0.85 0.50 118.94 120.00 1im3 s TRP 104 Ca 0.02 -0.45 0.08 0.00 2.66 0.00 0.00 56.10 58.41 1im3 s TRP 104 Cb -0.07 -0.84 0.27 0.00 -3.10 0.00 0.00 33.47 29.74 1im3 s TRP 104 CO 0.01 0.14 0.74 -1.71 -2.66 0.00 0.00 176.95 173.47 1im3 n ASN 105 N 1.09 -0.92 -4.70 -2.66 5.15 0.13 -1.82 115.26 111.53 1im3 n ASN 105 Ca -0.20 -3.06 -0.42 0.00 -0.60 0.00 0.00 54.58 50.31 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 -0.68 3.13 0.00 3.44 1.01 0.13 -4.58 120.40 122.85 1im3 s VAL 106 Ca 0.33 0.67 0.03 0.00 0.00 0.00 0.00 61.98 63.01 1im3 s VAL 106 Cb 0.24 -3.43 -0.01 0.00 0.00 0.00 0.00 36.38 33.18 1im3 s VAL 106 CO -0.14 0.02 -0.10 -0.13 0.00 0.00 0.00 175.10 174.74 1im3 s ARG 107 N 2.07 0.82 -1.39 2.72 0.52 -1.26 -1.33 118.95 121.10 1im3 s ARG 107 Ca 0.70 -0.44 -0.10 0.00 -0.52 0.00 0.00 55.73 55.37 1im3 s ARG 107 Cb -0.38 -0.78 0.07 0.00 0.52 0.00 0.00 34.95 34.37 1im3 s ARG 107 CO 0.31 0.21 0.61 0.09 0.02 0.00 0.00 175.30 176.53 1im3 n ASN 108 N 2.62 -4.32 -4.52 0.23 3.02 -1.16 -4.91 115.26 106.22 1im3 n ASN 108 Ca -0.15 -0.46 -0.43 0.00 -0.03 0.00 0.00 54.58 53.51 1im3 n ASN 108 Cb 0.56 -3.53 -0.04 0.00 -0.61 0.00 0.00 39.78 36.16 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 -6.69 4.08 0.22 3.41 2.96 -0.79 -4.79 118.68 117.07 1im3 s LEU 109 Ca 0.44 -0.35 -0.32 0.00 -0.22 0.00 0.00 54.13 53.68 1im3 s LEU 109 Cb -0.23 -2.83 -0.14 0.00 0.50 0.00 0.00 46.19 43.49 1im3 s LEU 109 CO 0.55 -1.25 1.31 0.47 -1.32 0.00 0.00 176.35 176.11 1im3 n ASP 110 N 7.53 2.23 -4.07 3.68 8.00 -1.26 0.14 116.55 132.80 1im3 n ASP 110 Ca 0.02 1.14 -0.08 0.00 0.71 0.00 0.00 54.79 56.59 1im3 n ASP 110 Cb 0.47 -1.35 -0.10 0.00 -0.02 0.00 0.00 41.12 40.12 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 -0.12 0.21 0.57 2.53 -7.23 -0.93 -4.82 120.40 110.62 1im3 s VAL 111 Ca 0.70 -1.63 -0.14 0.00 -1.81 0.00 0.00 61.98 59.10 1im3 s VAL 111 Cb -0.72 -1.26 -0.06 0.00 0.56 0.00 0.00 36.38 34.90 1im3 s VAL 111 CO 0.51 -0.89 1.01 -0.04 -0.31 0.00 0.00 175.10 175.38 1im3 s MET 112 N -3.40 3.71 0.39 4.82 -1.94 -1.26 -4.69 119.30 116.93 1im3 s MET 112 Ca 0.02 0.88 0.09 0.00 -1.71 0.00 0.00 55.69 54.97 1im3 s MET 112 Cb 0.04 -2.10 0.85 0.00 2.01 0.00 0.00 34.83 35.64 1im3 s MET 112 CO -0.08 -0.47 1.98 -1.35 -0.01 0.00 0.00 175.02 175.09 1im3 h PRO 113 N 0.28 0.59 0.00 2.03 0.11 -2.01 -0.40 132.00 132.60 1im3 h PRO 113 Ca -0.45 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.62 1im3 h PRO 113 Cb 1.19 -0.13 0.00 0.00 0.11 0.00 0.00 31.00 32.17 1im3 h PRO 113 CO 0.61 0.39 0.00 -0.89 -0.21 0.00 0.00 178.00 177.91 1im3 n ILE 114 N -4.48 1.21 -1.67 4.15 5.41 -1.26 -4.79 119.36 117.94 1im3 n ILE 114 Ca 0.09 0.30 -0.52 0.00 1.00 0.00 0.00 62.75 63.62 1im3 n ILE 114 Cb 0.25 -1.21 -0.06 0.00 -0.71 0.00 0.00 39.64 37.91 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 -1.37 2.03 0.00 1.39 7.35 -0.16 -4.51 117.46 122.19 1im3 n PHE 115 Ca 0.02 0.39 0.00 0.00 -0.76 0.00 0.00 57.45 57.10 1im3 n PHE 115 Cb 0.05 -2.49 0.00 0.00 0.35 0.00 0.00 39.48 37.39 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 4.80 0.00 -4.44 -4.13 1.02 0.21 -4.99 120.64 113.11 1im3 n GLU 116 Ca 0.22 0.00 -0.24 0.00 -0.02 0.00 0.00 57.16 57.13 1im3 n GLU 116 Cb 0.21 -0.27 -0.08 0.00 -0.02 0.00 0.00 31.44 31.28 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 -0.84 0.39 -0.29 2.62 -4.23 -1.00 -4.37 115.64 107.91 1im3 s THR 117 Ca 0.00 -2.00 -0.09 0.00 -1.18 0.00 0.00 61.69 58.42 1im3 s THR 117 Cb 0.00 -2.38 -0.01 0.00 1.34 0.00 0.00 72.50 71.45 1im3 s THR 117 CO 0.00 0.00 0.12 -0.22 -0.54 0.00 0.00 174.62 173.98 1im3 s LEU 118 N -3.53 3.88 -0.37 4.79 2.96 0.23 -1.04 118.68 125.59 1im3 s LEU 118 Ca 0.29 -0.43 -0.13 0.00 -0.22 0.00 0.00 54.13 53.63 1im3 s LEU 118 Cb 0.02 -1.97 0.00 0.00 0.50 0.00 0.00 46.19 44.75 1im3 s LEU 118 CO 0.18 -0.14 0.26 0.00 -1.32 0.00 0.00 176.35 175.33 1im3 s ALA 119 N 1.61 3.46 -0.37 5.97 0.00 -0.30 -1.26 121.76 130.87 1im3 s ALA 119 Ca 0.05 -1.56 -0.08 0.00 0.00 0.00 0.00 51.96 50.37 1im3 s ALA 119 Cb -0.16 -2.74 0.05 0.00 0.00 0.00 0.00 23.12 20.26 1im3 s ALA 119 CO 0.05 -1.22 0.16 -1.17 0.00 0.00 0.00 175.76 173.58 1im3 s LEU 120 N 1.68 4.61 -0.14 0.00 2.96 -0.08 0.33 118.68 128.04 1im3 s LEU 120 Ca 0.05 -1.23 -0.16 0.00 -0.22 0.00 0.00 54.13 52.57 1im3 s LEU 120 Cb -0.18 -1.92 -0.04 0.00 0.50 0.00 0.00 46.19 44.54 1im3 s LEU 120 CO 0.10 -0.39 0.37 -0.60 -1.32 0.00 0.00 176.35 174.50 1im3 s ARG 121 N 1.42 4.29 0.04 1.98 3.52 -0.59 -0.34 118.95 129.28 1im3 s ARG 121 Ca 0.00 0.23 0.05 0.00 -0.13 0.00 0.00 55.73 55.89 1im3 s ARG 121 Cb -0.20 -3.43 -0.02 0.00 -1.56 0.00 0.00 34.95 29.73 1im3 s ARG 121 CO 0.03 0.20 -0.14 -0.51 -0.81 0.00 0.00 175.30 174.07 1im3 s LEU 122 N 0.53 2.18 -0.13 -0.88 1.43 -0.00 -1.12 118.68 120.70 1im3 s LEU 122 Ca 0.20 -0.47 -0.01 0.00 -1.03 0.00 0.00 54.13 52.82 1im3 s LEU 122 Cb -0.14 -0.61 0.03 0.00 0.03 0.00 0.00 46.19 45.51 1im3 s LEU 122 CO 0.06 0.03 -0.04 0.54 0.23 0.00 0.00 176.35 177.17 1im3 s VAL 123 N -0.88 0.84 -0.20 -1.59 0.11 -0.96 -1.31 120.40 116.42 1im3 s VAL 123 Ca 0.01 -0.31 -0.02 0.00 -2.93 0.00 0.00 61.98 58.74 1im3 s VAL 123 Cb -0.08 -0.99 0.00 0.00 -1.53 0.00 0.00 36.38 33.78 1im3 s VAL 123 CO 0.01 0.22 -0.11 -0.76 -3.33 0.00 0.00 175.10 171.14 1im3 s LEU 124 N 1.77 2.61 -0.97 2.54 1.43 0.13 -1.45 118.68 124.74 1im3 s LEU 124 Ca 0.03 -0.48 0.00 0.00 -1.03 0.00 0.00 54.13 52.66 1im3 s LEU 124 Cb -0.14 -1.64 0.00 0.00 0.03 0.00 0.00 46.19 44.45 1im3 s LEU 124 CO -0.07 0.01 0.00 0.00 0.23 0.00 0.00 176.35 176.51 1im3 n GLN 125 N 4.61 -2.05 0.00 1.70 1.13 -0.74 0.11 117.38 122.13 1im3 n GLN 125 Ca -0.19 0.55 0.00 0.00 -1.94 0.00 0.00 57.00 55.42 1im3 n GLN 125 Cb 0.51 -5.04 0.00 0.00 0.11 0.00 0.00 30.24 25.82 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 -0.62 2.18 3.71 1.08 0.00 -1.26 -5.04 105.19 105.23 1im3 n GLY 126 Ca -0.12 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.50 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 -1.62 6.92 -0.06 1.61 1.01 0.12 -5.02 116.67 119.63 1im3 s ASP 127 Ca 0.00 1.12 -0.17 0.00 0.71 0.00 0.00 52.55 54.20 1im3 s ASP 127 Cb 0.00 -2.40 -0.05 0.00 1.01 0.00 0.00 42.92 41.48 1im3 s ASP 127 CO 0.00 -0.15 0.47 -0.69 0.21 0.00 0.00 175.17 175.01 1im3 s VAL 128 N 1.03 5.09 -0.05 -1.27 1.01 -1.26 -0.69 120.40 124.26 1im3 s VAL 128 Ca 0.36 0.95 -0.05 0.00 0.00 0.00 0.00 61.98 63.23 1im3 s VAL 128 Cb -0.17 -3.80 0.01 0.00 0.00 0.00 0.00 36.38 32.43 1im3 s VAL 128 CO 0.16 0.42 0.15 0.27 0.00 0.00 0.00 175.10 176.10 1im3 s ILE 129 N -0.05 0.01 -0.09 2.22 -4.36 -0.43 -5.01 121.20 113.49 1im3 s ILE 129 Ca 0.26 -0.05 -0.01 0.00 -0.26 0.00 0.00 60.65 60.59 1im3 s ILE 129 Cb -0.16 -0.23 -0.03 0.00 1.25 0.00 0.00 42.46 43.29 1im3 s ILE 129 CO 0.12 -0.02 -0.04 0.26 0.24 0.00 0.00 174.94 175.49 1im3 s TRP 130 N -0.01 3.02 0.24 1.37 0.52 -1.26 -0.82 118.94 122.00 1im3 s TRP 130 Ca -0.01 0.03 0.12 0.00 0.02 0.00 0.00 56.10 56.25 1im3 s TRP 130 Cb -0.01 -1.77 -0.05 0.00 -1.15 0.00 0.00 33.47 30.48 1im3 s TRP 130 CO 0.00 0.32 -0.21 -0.51 0.02 0.00 0.00 176.95 176.57 1im3 s LEU 131 N -0.65 2.53 0.05 2.99 1.02 0.54 -4.97 118.68 120.19 1im3 s LEU 131 Ca 0.10 -0.97 0.05 0.00 0.02 0.00 0.00 54.13 53.33 1im3 s LEU 131 Cb -0.12 -1.10 -0.02 0.00 0.02 0.00 0.00 46.19 44.97 1im3 s LEU 131 CO 0.02 0.06 -0.14 -0.60 0.02 0.00 0.00 176.35 175.71 1im3 s ARG 132 N -3.20 0.84 -0.06 1.70 3.52 -1.26 -0.91 118.95 119.58 1im3 s ARG 132 Ca 0.26 -0.84 -0.02 0.00 -0.13 0.00 0.00 55.73 55.00 1im3 s ARG 132 Cb -0.06 -0.83 0.04 0.00 -1.56 0.00 0.00 34.95 32.54 1im3 s ARG 132 CO 0.13 0.19 0.11 0.00 -0.81 0.00 0.00 175.30 174.92 1im3 s VAL 134 N 1.81 5.32 0.38 0.00 1.01 -1.26 -0.60 120.40 127.05 1im3 s VAL 134 Ca -0.01 0.35 -0.28 0.00 0.00 0.00 0.00 61.98 62.04 1im3 s VAL 134 Cb -0.12 -3.57 -0.11 0.00 0.00 0.00 0.00 36.38 32.58 1im3 s VAL 134 CO -0.05 0.33 1.42 -2.65 0.00 0.00 0.00 175.10 174.16 1im3 n PRO 135 N 4.22 2.46 0.00 2.72 -0.02 -1.26 -4.60 135.00 138.52 1im3 n PRO 135 Ca -0.13 0.86 0.00 0.00 -2.02 0.00 0.00 63.50 62.21 1im3 n PRO 135 Cb 0.52 -2.56 0.00 0.00 -0.02 0.00 0.00 33.50 31.43 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 0.39 0.00 0.00 -0.52 1.02 -0.87 -4.94 120.64 115.72 1im3 n GLU 136 Ca 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.17 1im3 n GLU 136 Cb 0.38 -0.09 0.00 0.00 -0.02 0.00 0.00 31.44 31.72 1im3 n GLU 136 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59