#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1bet s GLU 11 N 0.00 3.96 -0.01 1.61 2.02 -1.26 -5.08 118.70 119.94 1bet s GLU 11 Ca 0.00 -0.05 -0.05 0.00 0.02 0.00 0.00 54.97 54.89 1bet s GLU 11 Cb 0.00 -3.33 0.00 0.00 0.10 0.00 0.00 34.13 30.90 1bet s GLU 11 CO 0.00 0.46 0.11 -0.59 0.02 0.00 0.00 175.26 175.27 1bet s PHE 12 N -0.16 0.01 0.67 1.61 -0.71 -1.26 -5.14 117.98 113.00 1bet s PHE 12 Ca 0.14 -0.03 -0.11 0.00 -1.04 0.00 0.00 56.93 55.89 1bet s PHE 12 Cb -0.12 -0.04 -0.01 0.00 -1.21 0.00 0.00 43.02 41.64 1bet s PHE 12 CO 0.03 -0.20 1.05 0.45 -1.34 0.00 0.00 175.22 175.21 1bet s SER 13 N -0.91 5.64 0.25 1.98 0.15 -1.26 -4.95 113.70 114.59 1bet s SER 13 Ca -0.10 1.57 0.06 0.00 0.70 0.00 0.00 55.95 58.18 1bet s SER 13 Cb -0.06 -2.49 0.29 0.00 -1.71 0.00 0.00 66.02 62.05 1bet s SER 13 CO 0.01 -1.27 1.58 0.58 1.20 0.00 0.00 173.24 175.34 1bet h VAL 14 N -0.57 1.40 -3.33 4.45 2.07 -1.96 -3.42 116.25 114.90 1bet h VAL 14 Ca -0.44 -2.01 -0.56 0.00 0.82 0.00 0.00 66.70 64.52 1bet h VAL 14 Cb 1.20 2.04 -0.34 0.00 -1.52 0.00 0.00 31.29 32.67 1bet h VAL 14 CO 0.58 0.59 -0.83 0.00 0.02 0.00 0.00 177.57 177.93 1bet s ASP 16 N 0.89 6.69 0.08 0.00 1.01 -1.26 -4.91 116.67 119.17 1bet s ASP 16 Ca -0.09 2.37 0.03 0.00 0.71 0.00 0.00 52.55 55.57 1bet s ASP 16 Cb -0.15 -2.62 -0.03 0.00 1.01 0.00 0.00 42.92 41.12 1bet s ASP 16 CO 0.01 -0.56 -0.10 -0.55 0.21 0.00 0.00 175.17 174.18 1bet s SER 17 N -1.02 1.30 -0.09 0.27 0.15 -1.26 -1.90 113.70 111.14 1bet s SER 17 Ca 0.54 -0.76 -0.01 0.00 0.70 0.00 0.00 55.95 56.42 1bet s SER 17 Cb -0.32 0.02 0.03 0.00 -1.71 0.00 0.00 66.02 64.04 1bet s SER 17 CO 0.40 -0.26 -0.02 -0.69 1.20 0.00 0.00 173.24 173.87 1bet s VAL 18 N -2.23 0.63 0.01 4.45 1.01 0.60 -4.76 120.40 120.10 1bet s VAL 18 Ca 0.02 -0.07 0.04 0.00 0.00 0.00 0.00 61.98 61.97 1bet s VAL 18 Cb -0.04 -0.75 -0.03 0.00 0.00 0.00 0.00 36.38 35.55 1bet s VAL 18 CO -0.00 0.27 -0.09 -0.44 0.00 0.00 0.00 175.10 174.84 1bet s SER 19 N 1.87 4.48 -0.03 3.32 0.01 -1.26 -1.25 113.70 120.84 1bet s SER 19 Ca 0.05 -0.19 -0.16 0.00 1.31 0.00 0.00 55.95 56.96 1bet s SER 19 Cb -0.13 -1.00 0.03 0.00 0.21 0.00 0.00 66.02 65.13 1bet s SER 19 CO -0.06 0.28 0.34 0.68 0.41 0.00 0.00 173.24 174.89 1bet s VAL 20 N -0.97 0.05 0.06 3.43 -7.23 -0.42 -4.99 120.40 110.33 1bet s VAL 20 Ca 0.16 -0.40 -0.24 0.00 -1.81 0.00 0.00 61.98 59.70 1bet s VAL 20 Cb -0.11 -0.64 -0.06 0.00 0.56 0.00 0.00 36.38 36.14 1bet s VAL 20 CO 0.07 -0.22 0.73 0.26 -0.31 0.00 0.00 175.10 175.63 1bet s TRP 21 N -1.19 3.76 -0.22 2.82 0.52 -1.26 -1.51 118.94 121.86 1bet s TRP 21 Ca -0.12 1.45 -0.03 0.00 0.02 0.00 0.00 56.10 57.41 1bet s TRP 21 Cb -0.05 -2.76 -0.00 0.00 -1.15 0.00 0.00 33.47 29.51 1bet s TRP 21 CO 0.04 0.34 -0.05 0.08 0.02 0.00 0.00 176.95 177.38 1bet s VAL 22 N -0.30 3.27 -0.11 4.03 1.01 0.21 -4.96 120.40 123.55 1bet s VAL 22 Ca 0.36 -0.57 0.01 0.00 0.00 0.00 0.00 61.98 61.79 1bet s VAL 22 Cb -0.21 -2.50 0.03 0.00 0.00 0.00 0.00 36.38 33.70 1bet s VAL 22 CO 0.22 0.40 0.98 0.61 0.00 0.00 0.00 175.10 177.31 1bet n GLY 23 N 4.78 2.53 2.50 4.51 0.00 -1.26 -2.43 105.19 115.82 1bet n GLY 23 Ca -0.18 -0.04 -0.02 0.00 0.00 0.00 0.00 46.02 45.78 1bet n GLY 23 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1bet n ASP 24 N -0.34 1.91 -4.76 1.61 5.75 -1.26 -4.87 116.55 114.58 1bet n ASP 24 Ca 0.01 -2.28 -0.40 0.00 -0.01 0.00 0.00 54.79 52.11 1bet n ASP 24 Cb 0.24 -0.44 -0.03 0.00 -1.03 0.00 0.00 41.12 39.86 1bet n ASP 24 CO 0.00 0.00 0.00 -0.75 -0.11 0.00 0.00 177.20 176.34 1bet s LYS 25 N -3.24 4.51 -0.09 0.11 2.20 -1.26 -4.96 119.74 117.01 1bet s LYS 25 Ca 0.31 1.99 0.02 0.00 -0.36 0.00 0.00 55.97 57.93 1bet s LYS 25 Cb 0.34 -3.14 -0.07 0.00 -1.51 0.00 0.00 37.83 33.46 1bet s LYS 25 CO -0.05 0.03 -0.07 0.25 -0.36 0.00 0.00 175.35 175.15 1bet n THR 26 N 1.05 0.54 -4.25 3.43 -2.24 -1.26 -4.64 114.28 106.91 1bet n THR 26 Ca -0.01 -0.23 -0.14 0.00 -2.27 0.00 0.00 64.05 61.40 1bet n THR 26 Cb 0.43 -0.83 -0.10 0.00 -2.10 0.00 0.00 70.33 67.73 1bet n THR 26 CO 0.00 0.00 0.00 0.42 -0.57 0.00 0.00 175.07 174.92 1bet s THR 27 N -2.19 1.18 0.07 4.28 -4.23 -1.26 -0.66 115.64 112.83 1bet s THR 27 Ca -0.12 -2.07 -0.17 0.00 -1.18 0.00 0.00 61.69 58.16 1bet s THR 27 Cb 0.03 -1.86 0.03 0.00 1.34 0.00 0.00 72.50 72.04 1bet s THR 27 CO 0.23 -0.73 0.39 0.00 -0.54 0.00 0.00 174.62 173.97 1bet s ALA 28 N -3.32 -0.94 -0.05 3.99 0.00 -0.73 -4.84 121.76 115.87 1bet s ALA 28 Ca 0.17 0.16 -0.22 0.00 0.00 0.00 0.00 51.96 52.07 1bet s ALA 28 Cb 0.03 0.44 -0.04 0.00 0.00 0.00 0.00 23.12 23.55 1bet s ALA 28 CO 0.01 -0.51 0.66 0.99 0.00 0.00 0.00 175.76 176.92 1bet s THR 29 N -2.89 5.01 0.81 0.00 2.01 -1.26 -0.58 115.64 118.74 1bet s THR 29 Ca -0.03 1.37 -0.07 0.00 0.31 0.00 0.00 61.69 63.27 1bet s THR 29 Cb 0.00 -4.00 0.15 0.00 0.01 0.00 0.00 72.50 68.66 1bet s THR 29 CO -0.05 0.30 1.13 1.51 -0.69 0.00 0.00 174.62 176.81 1bet s ASP 30 N 0.52 3.92 0.30 3.53 -4.77 0.40 -1.38 116.67 119.19 1bet s ASP 30 Ca 0.35 -0.02 0.01 0.00 -3.30 0.00 0.00 52.55 49.59 1bet s ASP 30 Cb -0.18 -0.26 0.53 0.00 -1.09 0.00 0.00 42.92 41.93 1bet s ASP 30 CO 0.18 -2.17 1.90 -0.29 0.70 0.00 0.00 175.17 175.48 1bet h ILE 31 N -0.97 1.05 0.00 2.11 2.10 -1.23 0.17 117.51 120.74 1bet h ILE 31 Ca -0.40 -0.35 0.00 0.00 1.08 0.00 0.00 64.86 65.18 1bet h ILE 31 Cb 1.26 -0.07 0.00 0.00 -1.09 0.00 0.00 36.82 36.92 1bet h ILE 31 CO 0.42 0.19 0.00 0.29 -1.08 0.00 0.00 178.15 177.96 1bet n LYS 32 N -4.50 0.70 0.00 2.19 4.76 -1.26 -4.87 118.16 115.17 1bet n LYS 32 Ca 0.14 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.58 1bet n LYS 32 Cb 0.22 -1.10 0.00 0.00 -1.84 0.00 0.00 35.03 32.31 1bet n LYS 32 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 1bet n GLY 33 N 0.24 2.77 3.85 0.72 0.00 0.60 -5.03 105.19 108.34 1bet n GLY 33 Ca 0.03 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.74 1bet n GLY 33 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1bet s LYS 34 N -0.15 3.94 0.25 1.61 -2.85 -1.26 -4.63 119.74 116.64 1bet s LYS 34 Ca 0.00 0.77 -0.30 0.00 -1.00 0.00 0.00 55.97 55.44 1bet s LYS 34 Cb 0.00 -2.27 -0.09 0.00 -2.06 0.00 0.00 37.83 33.41 1bet s LYS 34 CO 0.00 -0.09 1.00 -2.00 0.10 0.00 0.00 175.35 174.36 1bet s GLU 35 N -3.71 4.77 0.08 1.78 2.56 -1.26 -0.45 118.70 122.47 1bet s GLU 35 Ca 0.56 1.61 0.02 0.00 0.00 0.00 0.00 54.97 57.15 1bet s GLU 35 Cb -0.10 -3.25 -0.04 0.00 2.00 0.00 0.00 34.13 32.74 1bet s GLU 35 CO 0.27 0.39 -0.06 0.54 -0.56 0.00 0.00 175.26 175.83 1bet s VAL 36 N -1.11 0.62 -0.05 3.70 0.11 0.25 -4.92 120.40 119.00 1bet s VAL 36 Ca 0.43 -1.78 -0.16 0.00 -2.93 0.00 0.00 61.98 57.53 1bet s VAL 36 Cb -0.28 -1.48 -0.05 0.00 -1.53 0.00 0.00 36.38 33.03 1bet s VAL 36 CO 0.35 -0.80 0.44 -0.89 -3.33 0.00 0.00 175.10 170.87 1bet s THR 37 N -3.27 5.08 -0.21 5.04 2.01 -0.27 -1.77 115.64 122.24 1bet s THR 37 Ca 0.08 0.89 -0.13 0.00 0.31 0.00 0.00 61.69 62.84 1bet s THR 37 Cb 0.03 -3.76 -0.04 0.00 0.01 0.00 0.00 72.50 68.73 1bet s THR 37 CO -0.04 0.47 0.29 -0.69 -0.69 0.00 0.00 174.62 173.95 1bet s VAL 38 N -0.33 5.28 0.70 3.82 1.01 0.17 -0.98 120.40 130.07 1bet s VAL 38 Ca 0.24 0.47 -0.11 0.00 0.00 0.00 0.00 61.98 62.58 1bet s VAL 38 Cb -0.16 -3.62 0.01 0.00 0.00 0.00 0.00 36.38 32.61 1bet s VAL 38 CO 0.12 0.30 1.08 -0.76 0.00 0.00 0.00 175.10 175.85 1bet s LEU 39 N 1.12 2.94 -0.25 3.92 1.02 -0.84 -4.71 118.68 121.88 1bet s LEU 39 Ca 0.14 1.23 -0.04 0.00 0.02 0.00 0.00 54.13 55.48 1bet s LEU 39 Cb -0.14 -4.06 -0.17 0.00 0.02 0.00 0.00 46.19 41.84 1bet s LEU 39 CO 0.06 -1.33 -0.17 0.00 0.02 0.00 0.00 176.35 174.93 1bet n ALA 40 N -3.02 1.29 -2.36 4.21 0.00 -1.26 -4.74 120.51 114.63 1bet n ALA 40 Ca 0.07 -1.02 -0.31 0.00 0.00 0.00 0.00 53.44 52.18 1bet n ALA 40 Cb 0.56 -0.14 -0.15 0.00 0.00 0.00 0.00 19.45 19.73 1bet n ALA 40 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 1bet s GLU 41 N -2.52 2.03 0.03 0.00 2.02 -1.26 -1.08 118.70 117.93 1bet s GLU 41 Ca -0.34 -0.98 0.07 0.00 0.02 0.00 0.00 54.97 53.75 1bet s GLU 41 Cb 0.10 -2.07 -0.03 0.00 0.10 0.00 0.00 34.13 32.23 1bet s GLU 41 CO 0.60 0.55 -0.21 0.14 0.02 0.00 0.00 175.26 176.36 1bet s VAL 42 N -0.73 2.58 -0.26 2.63 -7.23 0.83 -4.90 120.40 113.32 1bet s VAL 42 Ca 0.11 -1.18 -0.08 0.00 -1.81 0.00 0.00 61.98 59.02 1bet s VAL 42 Cb -0.10 -2.04 -0.02 0.00 0.56 0.00 0.00 36.38 34.77 1bet s VAL 42 CO 0.01 0.40 0.09 0.21 -0.31 0.00 0.00 175.10 175.49 1bet s ASN 43 N -1.23 5.23 -0.17 4.85 3.84 -1.26 0.96 114.94 127.16 1bet s ASN 43 Ca 0.13 -0.29 0.01 0.00 0.21 0.00 0.00 52.86 52.92 1bet s ASN 43 Cb -0.10 -1.94 0.03 0.00 -0.55 0.00 0.00 41.25 38.68 1bet s ASN 43 CO 0.03 -0.07 -0.15 0.27 -2.79 0.00 0.00 177.10 174.39 1bet s ILE 44 N 1.61 1.75 -0.50 -5.21 -5.25 0.52 -4.81 121.20 109.31 1bet s ILE 44 Ca 0.06 -0.82 -0.30 0.00 -0.99 0.00 0.00 60.65 58.59 1bet s ILE 44 Cb -0.16 -1.66 0.04 0.00 2.95 0.00 0.00 42.46 43.64 1bet s ILE 44 CO 0.04 0.42 0.65 0.59 -1.79 0.00 0.00 174.94 174.85 1bet n ASN 45 N 4.70 -5.81 -0.44 4.36 4.13 -1.26 -3.05 115.26 117.89 1bet n ASN 45 Ca -0.18 -0.17 -0.05 0.00 1.68 0.00 0.00 54.58 55.87 1bet n ASN 45 Cb 0.49 -2.26 -0.02 0.00 -1.54 0.00 0.00 39.78 36.45 1bet n ASN 45 CO 0.00 0.00 0.00 0.59 0.28 0.00 0.00 177.26 178.13 1bet n ASN 46 N -0.55 -4.33 -4.02 6.41 4.13 -1.26 -4.88 115.26 110.75 1bet n ASN 46 Ca -0.09 0.12 -0.19 0.00 1.68 0.00 0.00 54.58 56.10 1bet n ASN 46 Cb 0.65 -3.03 -0.15 0.00 -1.54 0.00 0.00 39.78 35.72 1bet n ASN 46 CO 0.00 0.00 0.00 -0.94 0.28 0.00 0.00 177.26 176.60 1bet s SER 47 N -1.73 1.08 0.24 6.41 1.04 -1.17 -5.11 113.70 114.45 1bet s SER 47 Ca 0.00 -0.17 0.05 0.00 0.48 0.00 0.00 55.95 56.32 1bet s SER 47 Cb 0.00 -0.13 -0.03 0.00 0.10 0.00 0.00 66.02 65.96 1bet s SER 47 CO 0.00 0.11 0.35 0.68 0.98 0.00 0.00 173.24 175.36 1bet s VAL 48 N -0.19 5.23 -0.00 5.02 -7.23 -1.26 -0.35 120.40 121.61 1bet s VAL 48 Ca 0.03 -1.00 0.01 0.00 -1.81 0.00 0.00 61.98 59.20 1bet s VAL 48 Cb -0.04 -3.84 -0.00 0.00 0.56 0.00 0.00 36.38 33.06 1bet s VAL 48 CO -0.00 -0.33 -0.02 -0.36 -0.31 0.00 0.00 175.10 174.08 1bet s PHE 49 N -1.98 0.18 0.23 2.82 0.40 0.27 -4.93 117.98 114.98 1bet s PHE 49 Ca 0.34 -0.03 -0.19 0.00 -0.60 0.00 0.00 56.93 56.45 1bet s PHE 49 Cb -0.09 -0.12 -0.08 0.00 0.51 0.00 0.00 43.02 43.23 1bet s PHE 49 CO 0.29 -0.01 0.72 0.50 0.70 0.00 0.00 175.22 177.42 1bet s ARG 50 N -0.01 4.21 -0.21 0.44 3.52 -1.26 -0.12 118.95 125.53 1bet s ARG 50 Ca 0.00 0.84 -0.23 0.00 -0.13 0.00 0.00 55.73 56.21 1bet s ARG 50 Cb -0.01 -2.82 -0.02 0.00 -1.56 0.00 0.00 34.95 30.54 1bet s ARG 50 CO -0.00 0.37 0.75 -0.65 -0.81 0.00 0.00 175.30 174.95 1bet s GLN 51 N -2.10 4.22 0.14 5.12 -0.21 -0.24 -4.90 119.66 121.68 1bet s GLN 51 Ca 0.44 0.83 0.08 0.00 0.02 0.00 0.00 55.36 56.73 1bet s GLN 51 Cb -0.16 -3.60 -0.04 0.00 1.00 0.00 0.00 33.01 30.21 1bet s GLN 51 CO 0.20 -0.37 -0.11 0.71 -2.12 0.00 0.00 175.29 173.61 1bet s TYR 52 N 2.32 2.66 -0.03 0.91 2.02 -1.26 -4.70 117.35 119.26 1bet s TYR 52 Ca 0.33 -0.20 0.01 0.00 -0.37 0.00 0.00 57.07 56.84 1bet s TYR 52 Cb -0.16 -1.36 0.02 0.00 -0.40 0.00 0.00 41.96 40.07 1bet s TYR 52 CO 0.10 0.45 -0.02 -0.06 -1.57 0.00 0.00 175.55 174.45 1bet s PHE 53 N -1.41 0.51 -0.39 2.71 0.08 -1.02 -4.97 117.98 113.49 1bet s PHE 53 Ca 0.22 -0.09 -0.18 0.00 0.12 0.00 0.00 56.93 57.00 1bet s PHE 53 Cb -0.10 -0.51 0.01 0.00 -0.57 0.00 0.00 43.02 41.85 1bet s PHE 53 CO 0.14 -0.15 0.47 0.12 -0.10 0.00 0.00 175.22 175.70 1bet s PHE 54 N 0.91 3.16 0.11 0.36 5.36 -1.26 -0.62 117.98 126.00 1bet s PHE 54 Ca -0.11 -0.13 0.10 0.00 -0.96 0.00 0.00 56.93 55.83 1bet s PHE 54 Cb -0.14 -2.92 -0.04 0.00 -0.34 0.00 0.00 43.02 39.58 1bet s PHE 54 CO -0.01 -0.63 -0.24 -1.21 -1.46 0.00 0.00 175.22 171.67 1bet s GLU 55 N 2.27 1.63 -0.05 10.12 2.02 -0.57 -4.87 118.70 129.26 1bet s GLU 55 Ca 0.15 -1.23 0.02 0.00 0.02 0.00 0.00 54.97 53.93 1bet s GLU 55 Cb -0.16 -2.00 0.01 0.00 0.10 0.00 0.00 34.13 32.08 1bet s GLU 55 CO 0.14 0.48 -0.10 0.99 0.02 0.00 0.00 175.26 176.79 1bet s THR 56 N -1.03 0.90 0.20 3.63 2.01 -0.17 -1.30 115.64 119.88 1bet s THR 56 Ca 0.15 -0.37 0.06 0.00 0.31 0.00 0.00 61.69 61.84 1bet s THR 56 Cb -0.10 -0.84 -0.05 0.00 0.01 0.00 0.00 72.50 71.52 1bet s THR 56 CO 0.07 0.30 -0.11 -0.54 -0.69 0.00 0.00 174.62 173.64 1bet s LYS 57 N 0.58 1.28 0.37 4.92 3.01 -0.38 -3.09 119.74 126.44 1bet s LYS 57 Ca -0.11 -1.58 -0.25 0.00 -1.01 0.00 0.00 55.97 53.02 1bet s LYS 57 Cb -0.14 -0.94 -0.09 0.00 -1.01 0.00 0.00 37.83 35.66 1bet s LYS 57 CO 0.02 0.11 1.06 0.00 0.51 0.00 0.00 175.35 177.05 1bet h ARG 59 N 2.81 0.18 -1.97 0.00 2.43 -1.68 -3.44 114.38 112.71 1bet h ARG 59 Ca -0.48 -0.31 -0.05 0.00 -0.81 0.00 0.00 59.98 58.34 1bet h ARG 59 Cb 1.21 0.11 -0.20 0.00 -0.42 0.00 0.00 29.97 30.68 1bet h ARG 59 CO 0.63 1.14 0.19 0.00 -1.51 0.00 0.00 179.97 180.43 1bet s ALA 60 N -2.67 -1.78 0.12 2.80 0.00 -1.26 -4.99 121.76 113.97 1bet s ALA 60 Ca -0.02 1.56 0.32 0.00 0.00 0.00 0.00 51.96 53.81 1bet s ALA 60 Cb 0.08 -0.42 1.30 0.00 0.00 0.00 0.00 23.12 24.08 1bet s ALA 60 CO 0.86 -0.36 1.96 0.77 0.00 0.00 0.00 175.76 179.00 1bet h SER 61 N 3.61 0.00 -2.50 0.00 0.02 -1.92 -3.38 113.55 109.38 1bet h SER 61 Ca -0.27 0.00 -0.60 0.00 -0.84 0.00 0.00 61.79 60.08 1bet h SER 61 Cb 1.15 0.00 -0.40 0.00 0.14 0.00 0.00 62.40 63.29 1bet h SER 61 CO 0.28 0.04 -0.83 0.59 -1.14 0.00 0.00 176.83 175.77 1bet n ASN 62 N -3.16 1.16 0.24 3.07 4.13 -1.26 -0.65 115.26 118.79 1bet n ASN 62 Ca 0.00 -2.80 0.16 0.00 1.68 0.00 0.00 54.58 53.63 1bet n ASN 62 Cb 0.32 -0.64 0.85 0.00 -1.54 0.00 0.00 39.78 38.77 1bet n ASN 62 CO 0.00 0.00 0.00 1.55 0.28 0.00 0.00 177.26 179.09 1bet h PRO 63 N 5.12 0.00 -4.76 3.52 0.13 -1.72 -3.40 132.00 130.90 1bet h PRO 63 Ca 0.19 0.00 -0.26 0.00 -0.87 0.00 0.00 66.00 65.06 1bet h PRO 63 Cb 0.83 0.00 -0.16 0.00 0.13 0.00 0.00 31.00 31.80 1bet h PRO 63 CO 0.54 0.00 -0.71 0.54 -0.23 0.00 0.00 178.00 178.14 1bet s VAL 64 N -3.79 0.80 0.41 1.56 0.11 -1.15 -5.02 120.40 113.31 1bet s VAL 64 Ca -0.03 -1.82 0.11 0.00 -2.93 0.00 0.00 61.98 57.32 1bet s VAL 64 Cb 0.09 -1.55 0.32 0.00 -1.53 0.00 0.00 36.38 33.72 1bet s VAL 64 CO 0.32 -0.75 1.97 -0.33 -3.33 0.00 0.00 175.10 172.98 1bet h GLU 65 N 3.19 0.50 -0.00 1.54 3.07 -1.97 -2.68 114.58 118.23 1bet h GLU 65 Ca -0.36 -0.03 0.00 0.00 -0.50 0.00 0.00 59.36 58.47 1bet h GLU 65 Cb 1.18 -0.11 0.00 0.00 -0.84 0.00 0.00 28.75 28.97 1bet h GLU 65 CO 0.60 0.33 -0.09 -1.13 -1.40 0.00 0.00 179.01 177.32 1bet n SER 66 N -4.48 0.17 0.00 1.42 3.41 -1.26 -5.03 113.62 107.85 1bet n SER 66 Ca 0.10 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.72 1bet n SER 66 Cb 0.33 -0.25 0.00 0.00 -0.26 0.00 0.00 64.21 64.03 1bet n SER 66 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1bet n GLY 67 N 1.40 0.46 3.90 5.00 0.00 -1.01 -4.30 105.19 110.64 1bet n GLY 67 Ca 0.10 -1.01 -0.28 0.00 0.00 0.00 0.00 46.02 44.83 1bet n GLY 67 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1bet s ARG 69 N -5.12 4.41 0.00 0.00 0.52 -0.24 -3.68 118.95 114.83 1bet s ARG 69 Ca 0.55 1.45 0.00 0.00 -0.52 0.00 0.00 55.73 57.21 1bet s ARG 69 Cb -0.11 -2.72 0.00 0.00 0.52 0.00 0.00 34.95 32.64 1bet s ARG 69 CO 0.48 0.09 0.00 0.41 0.02 0.00 0.00 175.30 176.30 1bet n GLY 70 N 0.51 2.34 3.76 -3.53 0.00 -1.26 -4.66 105.19 102.36 1bet n GLY 70 Ca 0.03 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.70 1bet n GLY 70 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1bet s ILE 71 N -2.32 2.97 -1.27 -0.61 1.09 -1.24 -4.91 121.20 114.92 1bet s ILE 71 Ca 0.00 0.58 -0.18 0.00 -1.10 0.00 0.00 60.65 59.94 1bet s ILE 71 Cb 0.00 -3.20 0.08 0.00 -1.06 0.00 0.00 42.46 38.28 1bet s ILE 71 CO 0.00 -0.16 1.69 -0.62 -0.10 0.00 0.00 174.94 175.75 1bet s ASP 72 N -1.85 6.82 0.65 3.58 2.15 -1.26 -4.84 116.67 121.93 1bet s ASP 72 Ca 0.73 -2.40 0.37 0.00 0.43 0.00 0.00 52.55 51.68 1bet s ASP 72 Cb -0.26 -2.57 2.01 0.00 -0.30 0.00 0.00 42.92 41.81 1bet s ASP 72 CO 0.32 -1.17 2.17 0.77 -0.17 0.00 0.00 175.17 177.09 1bet h SER 73 N 7.75 0.00 -0.53 -0.34 4.64 -1.91 0.22 113.55 123.37 1bet h SER 73 Ca 0.42 0.00 -0.06 0.00 -0.47 0.00 0.00 61.79 61.68 1bet h SER 73 Cb 0.88 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.95 1bet h SER 73 CO 1.44 0.00 0.13 0.50 -0.87 0.00 0.00 176.83 178.03 1bet h LYS 74 N 0.00 0.91 0.00 4.77 3.64 -2.01 -3.33 116.57 120.55 1bet h LYS 74 Ca 0.02 -0.20 -0.17 0.00 -1.27 0.00 0.00 60.65 59.02 1bet h LYS 74 Cb 0.32 -0.13 -0.03 0.00 -0.41 0.00 0.00 32.23 31.97 1bet h LYS 74 CO -0.00 0.82 -1.83 0.72 -2.27 0.00 0.00 179.45 176.89 1bet n HIS 75 N -4.25 0.00 -4.71 1.91 8.25 0.58 -4.88 115.22 112.12 1bet n HIS 75 Ca 0.04 0.00 -0.31 0.00 -0.26 0.00 0.00 57.72 57.19 1bet n HIS 75 Cb 0.24 -0.56 -0.13 0.00 1.12 0.00 0.00 29.99 30.67 1bet n HIS 75 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 1bet s TRP 76 N -2.50 2.59 0.11 4.41 0.52 -0.04 -0.97 118.94 123.07 1bet s TRP 76 Ca -0.06 -0.23 0.02 0.00 0.02 0.00 0.00 56.10 55.84 1bet s TRP 76 Cb 0.05 -1.50 -0.04 0.00 -1.15 0.00 0.00 33.47 30.84 1bet s TRP 76 CO 0.55 0.24 0.21 -0.80 0.02 0.00 0.00 176.95 177.17 1bet s ASN 77 N -1.29 6.13 0.18 2.95 0.02 -0.07 -4.18 114.94 118.68 1bet s ASN 77 Ca 0.14 0.14 -0.22 0.00 -1.02 0.00 0.00 52.86 51.90 1bet s ASN 77 Cb -0.11 -1.81 0.06 0.00 0.02 0.00 0.00 41.25 39.42 1bet s ASN 77 CO 0.04 0.11 0.60 -0.94 0.02 0.00 0.00 177.10 176.93 1bet s SER 78 N -2.88 -0.48 0.17 -1.22 1.04 -1.26 -2.40 113.70 106.68 1bet s SER 78 Ca 0.33 -0.14 -0.19 0.00 0.48 0.00 0.00 55.95 56.43 1bet s SER 78 Cb -0.12 0.61 0.04 0.00 0.10 0.00 0.00 66.02 66.66 1bet s SER 78 CO 0.27 -1.02 0.54 -0.72 0.98 0.00 0.00 173.24 173.28 1bet s TYR 79 N -3.79 -0.30 0.19 5.02 1.13 -1.20 -4.25 117.35 114.15 1bet s TYR 79 Ca 0.03 0.00 -0.02 0.00 -1.41 0.00 0.00 57.07 55.68 1bet s TYR 79 Cb -0.02 0.44 -0.05 0.00 -1.10 0.00 0.00 41.96 41.24 1bet s TYR 79 CO -0.09 -0.86 0.39 0.00 -2.51 0.00 0.00 175.55 172.48 1bet s THR 81 N -1.82 0.08 -0.08 0.00 -1.32 -0.17 -4.46 115.64 107.87 1bet s THR 81 Ca 0.39 -0.68 -0.22 0.00 -1.21 0.00 0.00 61.69 59.97 1bet s THR 81 Cb -0.11 -0.43 -0.04 0.00 -1.51 0.00 0.00 72.50 70.41 1bet s THR 81 CO 0.28 -0.38 0.64 -0.89 -2.21 0.00 0.00 174.62 172.07 1bet s THR 82 N -1.36 5.08 0.23 5.08 2.01 -1.26 -1.13 115.64 124.28 1bet s THR 82 Ca -0.14 1.31 0.06 0.00 0.31 0.00 0.00 61.69 63.23 1bet s THR 82 Cb -0.08 -3.98 -0.03 0.00 0.01 0.00 0.00 72.50 68.42 1bet s THR 82 CO 0.02 0.28 0.26 0.42 -0.69 0.00 0.00 174.62 174.91 1bet s THR 83 N 0.71 4.85 0.10 -0.82 -4.23 0.10 -4.96 115.64 111.40 1bet s THR 83 Ca 0.34 -1.15 0.08 0.00 -1.18 0.00 0.00 61.69 59.78 1bet s THR 83 Cb -0.17 -3.61 -0.03 0.00 1.34 0.00 0.00 72.50 70.03 1bet s THR 83 CO 0.16 -0.30 -0.21 -1.00 -0.54 0.00 0.00 174.62 172.73 1bet s HIS 84 N -2.01 1.80 0.17 3.99 3.76 -1.26 -0.43 115.29 121.31 1bet s HIS 84 Ca 0.33 -0.42 0.01 0.00 -0.15 0.00 0.00 55.06 54.84 1bet s HIS 84 Cb -0.09 -0.99 0.01 0.00 1.11 0.00 0.00 32.58 32.62 1bet s HIS 84 CO 0.27 0.21 0.08 -2.37 -0.85 0.00 0.00 174.74 172.08 1bet n THR 85 N 1.09 0.00 -4.35 1.30 5.66 -0.67 -4.85 114.28 112.47 1bet n THR 85 Ca -0.19 -0.72 -0.22 0.00 -3.05 0.00 0.00 64.05 59.87 1bet n THR 85 Cb 0.53 -0.17 -0.16 0.00 -1.55 0.00 0.00 70.33 68.98 1bet n THR 85 CO 0.00 0.00 0.00 -0.36 -3.05 0.00 0.00 175.07 171.66 1bet s PHE 86 N -1.12 1.04 -0.01 1.09 0.08 -1.26 -1.80 117.98 115.99 1bet s PHE 86 Ca 0.06 -0.34 0.04 0.00 0.12 0.00 0.00 56.93 56.81 1bet s PHE 86 Cb -0.00 -0.82 -0.01 0.00 -0.57 0.00 0.00 43.02 41.62 1bet s PHE 86 CO 0.04 -0.22 -0.12 0.08 -0.10 0.00 0.00 175.22 174.90 1bet s VAL 87 N 0.75 0.99 0.06 -0.44 1.01 -0.75 -4.89 120.40 117.14 1bet s VAL 87 Ca -0.12 -0.53 -0.20 0.00 0.00 0.00 0.00 61.98 61.13 1bet s VAL 87 Cb -0.15 -0.83 -0.06 0.00 0.00 0.00 0.00 36.38 35.33 1bet s VAL 87 CO 0.02 0.28 0.58 -0.75 0.00 0.00 0.00 175.10 175.23 1bet s LYS 88 N -0.24 4.23 0.09 2.72 2.20 -1.26 -0.73 119.74 126.75 1bet s LYS 88 Ca 0.04 0.75 -0.07 0.00 -0.36 0.00 0.00 55.97 56.33 1bet s LYS 88 Cb -0.05 -3.26 -0.01 0.00 -1.51 0.00 0.00 37.83 33.00 1bet s LYS 88 CO -0.00 0.59 0.15 0.00 -0.36 0.00 0.00 175.35 175.73 1bet s ALA 89 N -0.94 -0.01 -0.12 3.13 0.00 0.53 -4.90 121.76 119.44 1bet s ALA 89 Ca 0.29 -0.80 -0.29 0.00 0.00 0.00 0.00 51.96 51.16 1bet s ALA 89 Cb -0.19 0.49 -0.01 0.00 0.00 0.00 0.00 23.12 23.41 1bet s ALA 89 CO 0.19 -0.49 1.06 -1.17 0.00 0.00 0.00 175.76 175.35 1bet s LEU 90 N -2.89 4.22 0.22 0.00 2.96 -1.26 -0.80 118.68 121.13 1bet s LEU 90 Ca 0.07 1.56 -0.00 0.00 -0.22 0.00 0.00 54.13 55.55 1bet s LEU 90 Cb 0.05 -3.55 -0.04 0.00 0.50 0.00 0.00 46.19 43.15 1bet s LEU 90 CO -0.09 -0.53 0.12 0.42 -1.32 0.00 0.00 176.35 174.95 1bet s THR 91 N 2.34 0.22 0.02 3.68 -4.23 -0.66 -1.99 115.64 115.02 1bet s THR 91 Ca 0.49 -2.00 -0.05 0.00 -1.18 0.00 0.00 61.69 58.95 1bet s THR 91 Cb -0.19 -2.55 -0.01 0.00 1.34 0.00 0.00 72.50 71.09 1bet s THR 91 CO 0.16 0.00 0.09 0.28 -0.54 0.00 0.00 174.62 174.61 1bet s THR 92 N -4.00 0.11 0.11 3.99 -1.32 -0.15 -1.56 115.64 112.82 1bet s THR 92 Ca 0.39 -0.90 0.01 0.00 -1.21 0.00 0.00 61.69 59.98 1bet s THR 92 Cb 0.07 -0.59 -0.00 0.00 -1.51 0.00 0.00 72.50 70.47 1bet s THR 92 CO 0.13 -0.49 0.03 -0.90 -2.21 0.00 0.00 174.62 171.17 1bet n ASP 93 N 1.20 1.29 0.21 8.08 5.75 -0.98 -1.11 116.55 130.99 1bet n ASP 93 Ca -0.21 -1.57 0.09 0.00 -0.01 0.00 0.00 54.79 53.08 1bet n ASP 93 Cb 0.57 0.23 0.48 0.00 -1.03 0.00 0.00 41.12 41.37 1bet n ASP 93 CO 0.00 0.00 0.00 -0.08 -0.11 0.00 0.00 177.20 177.01 1bet h GLU 94 N 0.00 0.00 0.00 0.11 4.22 -2.02 -3.07 114.58 113.82 1bet h GLU 94 Ca -0.09 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.35 1bet h GLU 94 Cb 0.32 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.57 1bet h GLU 94 CO 0.14 0.00 -0.19 0.36 -2.18 0.00 0.00 179.01 177.14 1bet n LYS 95 N -2.29 3.98 -3.69 1.92 2.85 -1.26 -5.13 118.16 114.54 1bet n LYS 95 Ca -0.01 0.00 -0.11 0.00 -1.05 0.00 0.00 58.31 57.14 1bet n LYS 95 Cb 0.34 -0.52 -0.10 0.00 -0.65 0.00 0.00 35.03 34.10 1bet n LYS 95 CO 0.00 0.00 0.00 -1.14 -0.05 0.00 0.00 177.40 176.21 1bet s GLN 96 N -0.43 0.45 -0.11 -1.58 0.74 -1.16 -5.12 119.66 112.45 1bet s GLN 96 Ca 0.00 0.80 -0.21 0.00 0.05 0.00 0.00 55.36 56.00 1bet s GLN 96 Cb 0.00 0.04 -0.04 0.00 1.10 0.00 0.00 33.01 34.12 1bet s GLN 96 CO 0.00 -0.14 0.61 0.00 -0.55 0.00 0.00 175.29 175.21 1bet s ALA 97 N 1.20 3.42 0.19 1.58 0.00 -1.26 -2.31 121.76 124.57 1bet s ALA 97 Ca -0.08 -0.04 -0.19 0.00 0.00 0.00 0.00 51.96 51.65 1bet s ALA 97 Cb -0.07 -2.85 0.04 0.00 0.00 0.00 0.00 23.12 20.24 1bet s ALA 97 CO -0.11 -0.14 0.54 0.00 0.00 0.00 0.00 175.76 176.05 1bet s ALA 98 N 0.91 -1.08 -0.03 0.00 0.00 -0.60 -4.98 121.76 115.99 1bet s ALA 98 Ca 0.32 -0.08 -0.30 0.00 0.00 0.00 0.00 51.96 51.90 1bet s ALA 98 Cb -0.16 0.84 -0.03 0.00 0.00 0.00 0.00 23.12 23.77 1bet s ALA 98 CO 0.14 -0.80 0.98 -1.58 0.00 0.00 0.00 175.76 174.50 1bet s TRP 99 N -3.85 3.62 0.15 0.00 0.52 -1.26 -1.65 118.94 116.47 1bet s TRP 99 Ca 0.07 1.67 0.03 0.00 0.02 0.00 0.00 56.10 57.89 1bet s TRP 99 Cb -0.01 -3.13 -0.04 0.00 -1.15 0.00 0.00 33.47 29.13 1bet s TRP 99 CO -0.05 -0.06 -0.05 1.03 0.02 0.00 0.00 176.95 177.84 1bet s ARG 100 N 1.26 1.03 -0.18 4.98 0.52 0.02 -4.88 118.95 121.70 1bet s ARG 100 Ca 0.51 -1.46 -0.16 0.00 -0.52 0.00 0.00 55.73 54.10 1bet s ARG 100 Cb -0.20 -0.38 -0.04 0.00 0.52 0.00 0.00 34.95 34.84 1bet s ARG 100 CO 0.25 -0.03 0.39 -0.06 0.02 0.00 0.00 175.30 175.88 1bet s PHE 101 N -3.53 3.41 0.09 -0.53 0.08 -1.26 -0.35 117.98 115.89 1bet s PHE 101 Ca 0.18 0.66 0.09 0.00 0.12 0.00 0.00 56.93 57.98 1bet s PHE 101 Cb 0.05 -2.50 -0.03 0.00 -0.57 0.00 0.00 43.02 39.96 1bet s PHE 101 CO 0.01 0.06 -0.24 0.96 -0.10 0.00 0.00 175.22 175.90 1bet s ILE 102 N 1.07 1.96 -0.01 0.64 -4.36 0.09 -0.67 121.20 119.92 1bet s ILE 102 Ca 0.20 -1.54 -0.30 0.00 -0.26 0.00 0.00 60.65 58.74 1bet s ILE 102 Cb -0.14 -1.73 -0.04 0.00 1.25 0.00 0.00 42.46 41.79 1bet s ILE 102 CO 0.08 0.10 1.24 -0.60 0.24 0.00 0.00 174.94 175.99 1bet s ARG 103 N -1.75 4.36 -0.02 0.37 3.52 -0.48 -1.81 118.95 123.15 1bet s ARG 103 Ca 0.10 1.76 0.07 0.00 -0.13 0.00 0.00 55.73 57.53 1bet s ARG 103 Cb -0.10 -3.50 -0.02 0.00 -1.56 0.00 0.00 34.95 29.77 1bet s ARG 103 CO 0.04 -0.42 -0.24 0.42 -0.81 0.00 0.00 175.30 174.30 1bet s ILE 104 N 1.93 2.27 -0.13 4.11 -1.09 -0.74 -4.68 121.20 122.87 1bet s ILE 104 Ca 0.58 -1.07 -0.29 0.00 -2.23 0.00 0.00 60.65 57.64 1bet s ILE 104 Cb -0.27 -1.82 -0.01 0.00 -1.58 0.00 0.00 42.46 38.78 1bet s ILE 104 CO 0.25 0.55 0.99 -1.81 -1.23 0.00 0.00 174.94 173.68 1bet s ASP 105 N -0.73 7.19 0.00 3.58 1.01 -1.26 -1.66 116.67 124.79 1bet s ASP 105 Ca 0.11 1.46 0.00 0.00 0.71 0.00 0.00 52.55 54.83 1bet s ASP 105 Cb -0.10 -2.54 0.00 0.00 1.01 0.00 0.00 42.92 41.29 1bet s ASP 105 CO -0.00 -0.47 0.05 0.35 0.21 0.00 0.00 175.17 175.31 1bet n THR 106 N 4.67 0.00 -3.56 -1.27 -2.24 0.43 -1.00 114.28 111.30 1bet n THR 106 Ca 0.09 -0.43 -0.08 0.00 -2.27 0.00 0.00 64.05 61.36 1bet n THR 106 Cb 0.48 1.02 -0.02 0.00 -2.10 0.00 0.00 70.33 69.71 1bet n THR 106 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1bet s ALA 107 N -0.77 -1.70 -0.27 6.98 0.00 -1.08 -4.51 121.76 120.42 1bet s ALA 107 Ca 0.00 0.62 -0.02 0.00 0.00 0.00 0.00 51.96 52.57 1bet s ALA 107 Cb 0.00 0.59 0.04 0.00 0.00 0.00 0.00 23.12 23.75 1bet s ALA 107 CO 0.00 -0.81 -0.03 0.00 0.00 0.00 0.00 175.76 174.93 1bet s VAL 109 N 1.29 1.94 -0.03 0.00 -7.23 -0.28 -4.71 120.40 111.38 1bet s VAL 109 Ca -0.02 -2.04 -0.18 0.00 -1.81 0.00 0.00 61.98 57.93 1bet s VAL 109 Cb -0.18 -1.96 -0.05 0.00 0.56 0.00 0.00 36.38 34.74 1bet s VAL 109 CO -0.03 -0.35 0.49 0.00 -0.31 0.00 0.00 175.10 174.90 1bet s VAL 111 N -0.29 2.34 0.41 0.00 1.01 -1.01 -4.99 120.40 117.87 1bet s VAL 111 Ca 0.26 -0.95 0.07 0.00 0.00 0.00 0.00 61.98 61.37 1bet s VAL 111 Cb -0.17 -1.89 -0.05 0.00 0.00 0.00 0.00 36.38 34.27 1bet s VAL 111 CO 0.14 0.56 0.19 -0.76 0.00 0.00 0.00 175.10 175.23 1bet s LEU 112 N -0.02 3.15 0.07 3.92 1.43 -1.26 -3.28 118.68 122.69 1bet s LEU 112 Ca -0.07 -1.03 -0.27 0.00 -1.03 0.00 0.00 54.13 51.74 1bet s LEU 112 Cb -0.15 -1.52 0.09 0.00 0.03 0.00 0.00 46.19 44.64 1bet s LEU 112 CO 0.05 -0.53 0.92 -0.94 0.23 0.00 0.00 176.35 176.07 1bet s SER 113 N -3.92 -0.29 0.09 2.29 1.04 -1.01 -4.99 113.70 106.92 1bet s SER 113 Ca 0.41 -0.17 -0.21 0.00 0.48 0.00 0.00 55.95 56.46 1bet s SER 113 Cb 0.03 0.43 -0.07 0.00 0.10 0.00 0.00 66.02 66.51 1bet s SER 113 CO 0.23 -0.74 0.64 -0.60 0.98 0.00 0.00 173.24 173.75 1bet s ARG 114 N -3.20 4.34 0.47 4.02 3.52 -1.26 -0.89 118.95 125.95 1bet s ARG 114 Ca 0.08 0.88 -0.21 0.00 -0.13 0.00 0.00 55.73 56.35 1bet s ARG 114 Cb -0.01 -3.26 -0.08 0.00 -1.56 0.00 0.00 34.95 30.04 1bet s ARG 114 CO -0.04 0.58 1.04 0.21 -0.81 0.00 0.00 175.30 176.29 1bet s LYS 115 N -1.01 3.85 0.00 5.12 2.36 -0.14 -4.74 119.74 125.18 1bet s LYS 115 Ca 0.32 1.40 0.00 0.00 -2.55 0.00 0.00 55.97 55.13 1bet s LYS 115 Cb -0.21 -2.17 0.00 0.00 -1.05 0.00 0.00 37.83 34.41 1bet s LYS 115 CO 0.21 -0.40 0.00 0.00 1.55 0.00 0.00 175.35 176.71