#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2vll n ILE 1 N 0.00 0.60 -3.95 3.17 5.41 -1.26 -5.01 119.36 118.32 2vll n ILE 1 Ca 0.00 -0.15 -0.20 0.00 1.00 0.00 0.00 62.75 63.40 2vll n ILE 1 Cb 0.00 -1.88 -0.17 0.00 -0.71 0.00 0.00 39.64 36.88 2vll n ILE 1 CO 0.00 0.00 0.00 -1.10 0.00 0.00 0.00 176.55 175.45 2vll s GLN 2 N 0.15 0.54 -0.04 0.38 -0.21 -1.26 -4.36 119.66 114.86 2vll s GLN 2 Ca 0.69 0.04 0.05 0.00 0.02 0.00 0.00 55.36 56.16 2vll s GLN 2 Cb -0.53 -0.73 -0.01 0.00 1.00 0.00 0.00 33.01 32.74 2vll s GLN 2 CO 0.43 -0.17 -0.19 1.03 -2.12 0.00 0.00 175.29 174.27 2vll s ARG 3 N 1.29 1.85 0.15 2.91 0.52 0.85 -4.92 118.95 121.61 2vll s ARG 3 Ca -0.06 -0.67 -0.30 0.00 -0.52 0.00 0.00 55.73 54.19 2vll s ARG 3 Cb -0.13 -1.63 -0.07 0.00 0.52 0.00 0.00 34.95 33.64 2vll s ARG 3 CO -0.02 0.30 0.93 0.99 0.02 0.00 0.00 175.30 177.52 2vll s THR 4 N -0.09 4.36 0.30 0.02 2.01 -1.26 -1.75 115.64 119.24 2vll s THR 4 Ca -0.02 2.04 -0.29 0.00 0.31 0.00 0.00 61.69 63.73 2vll s THR 4 Cb -0.11 -4.31 -0.10 0.00 0.01 0.00 0.00 72.50 67.99 2vll s THR 4 CO 0.02 0.39 1.41 -2.16 -0.69 0.00 0.00 174.62 173.59 2vll s PRO 5 N -0.46 4.27 0.20 4.92 0.04 -1.26 -4.30 135.00 138.40 2vll s PRO 5 Ca 0.44 2.33 -0.22 0.00 0.04 0.00 0.00 61.00 63.58 2vll s PRO 5 Cb -0.24 -3.07 -0.08 0.00 0.04 0.00 0.00 34.50 31.15 2vll s PRO 5 CO 0.30 -0.37 0.75 0.15 0.04 0.00 0.00 177.00 177.88 2vll s LYS 6 N -1.13 4.40 -0.08 4.56 1.02 0.12 -4.90 119.74 123.73 2vll s LYS 6 Ca 0.55 1.01 0.02 0.00 0.02 0.00 0.00 55.97 57.57 2vll s LYS 6 Cb -0.42 -3.05 0.02 0.00 -0.52 0.00 0.00 37.83 33.85 2vll s LYS 6 CO 0.50 0.47 -0.11 0.42 -0.92 0.00 0.00 175.35 175.71 2vll s ILE 7 N -1.35 1.15 -0.06 2.17 1.01 -1.26 -1.55 121.20 121.31 2vll s ILE 7 Ca 0.40 -0.45 0.03 0.00 0.00 0.00 0.00 60.65 60.62 2vll s ILE 7 Cb -0.20 -1.08 0.01 0.00 0.01 0.00 0.00 42.46 41.21 2vll s ILE 7 CO 0.23 0.37 -0.13 -1.10 0.00 0.00 0.00 174.94 174.31 2vll s GLN 8 N 0.96 1.70 -0.11 2.79 -0.21 -0.25 -5.00 119.66 119.55 2vll s GLN 8 Ca -0.09 -0.46 0.03 0.00 0.02 0.00 0.00 55.36 54.86 2vll s GLN 8 Cb -0.15 -1.42 -0.01 0.00 1.00 0.00 0.00 33.01 32.43 2vll s GLN 8 CO 0.00 0.08 -0.20 0.54 -2.12 0.00 0.00 175.29 173.59 2vll s VAL 9 N 0.49 2.44 -0.00 1.09 0.11 -1.26 -0.19 120.40 123.08 2vll s VAL 9 Ca -0.12 -0.88 -0.29 0.00 -2.93 0.00 0.00 61.98 57.76 2vll s VAL 9 Cb -0.14 -1.97 0.10 0.00 -1.53 0.00 0.00 36.38 32.84 2vll s VAL 9 CO 0.03 0.55 0.91 -0.72 -3.33 0.00 0.00 175.10 172.54 2vll s TYR 10 N 0.32 -0.32 0.25 1.54 1.13 -0.46 -4.61 117.35 115.19 2vll s TYR 10 Ca -0.15 0.17 -0.08 0.00 -1.41 0.00 0.00 57.07 55.60 2vll s TYR 10 Cb -0.17 0.55 -0.07 0.00 -1.10 0.00 0.00 41.96 41.17 2vll s TYR 10 CO 0.08 -0.55 0.55 -1.54 -2.51 0.00 0.00 175.55 171.58 2vll s SER 11 N -2.51 6.57 0.10 -0.18 1.04 -1.26 0.24 113.70 117.70 2vll s SER 11 Ca 0.06 0.86 -0.19 0.00 0.48 0.00 0.00 55.95 57.16 2vll s SER 11 Cb -0.01 -2.20 -0.07 0.00 0.10 0.00 0.00 66.02 63.83 2vll s SER 11 CO -0.08 -0.12 1.68 -0.09 0.98 0.00 0.00 173.24 175.61 2vll h ARG 12 N 2.27 0.32 -6.15 4.02 2.43 -1.20 -3.44 114.38 112.63 2vll h ARG 12 Ca -0.47 -0.05 -0.53 0.00 -0.81 0.00 0.00 59.98 58.12 2vll h ARG 12 Cb 1.18 -0.06 -0.07 0.00 -0.42 0.00 0.00 29.97 30.60 2vll h ARG 12 CO 0.68 0.33 -0.55 -1.01 -1.51 0.00 0.00 179.97 177.92 2vll s HIS 13 N -5.72 2.80 0.31 2.20 3.76 -1.26 -5.03 115.29 112.35 2vll s HIS 13 Ca -0.13 -0.28 -0.29 0.00 -0.15 0.00 0.00 55.06 54.20 2vll s HIS 13 Cb 0.08 -1.51 -0.13 0.00 1.11 0.00 0.00 32.58 32.13 2vll s HIS 13 CO 0.71 0.41 1.31 -2.30 -0.85 0.00 0.00 174.74 174.02 2vll n PRO 14 N -1.13 2.08 -2.18 8.40 -0.02 -1.26 -4.85 135.00 136.04 2vll n PRO 14 Ca -0.04 0.73 -0.42 0.00 -2.02 0.00 0.00 63.50 61.74 2vll n PRO 14 Cb 0.60 -2.32 -0.03 0.00 -0.02 0.00 0.00 33.50 31.73 2vll n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2vll s ALA 15 N -0.82 3.61 -0.12 3.55 0.00 -1.26 -4.99 121.76 121.73 2vll s ALA 15 Ca 0.59 0.85 -0.00 0.00 0.00 0.00 0.00 51.96 53.39 2vll s ALA 15 Cb -0.59 -3.65 0.03 0.00 0.00 0.00 0.00 23.12 18.91 2vll s ALA 15 CO 0.59 -1.10 -0.08 -1.21 0.00 0.00 0.00 175.76 173.95 2vll s GLU 16 N 3.05 1.64 0.22 0.00 2.02 -1.26 -5.09 118.70 119.27 2vll s GLU 16 Ca 0.66 -0.32 -0.32 0.00 0.02 0.00 0.00 54.97 55.01 2vll s GLU 16 Cb -0.31 -1.69 -0.14 0.00 0.10 0.00 0.00 34.13 32.09 2vll s GLU 16 CO 0.26 -0.27 1.38 0.09 0.02 0.00 0.00 175.26 176.74 2vll n ASN 17 N 4.91 2.52 0.00 -0.19 3.02 -1.26 -1.61 115.26 122.65 2vll n ASN 17 Ca -0.13 1.13 0.00 0.00 -0.03 0.00 0.00 54.58 55.55 2vll n ASN 17 Cb 0.50 -1.39 0.00 0.00 -0.61 0.00 0.00 39.78 38.28 2vll n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2vll n GLY 18 N 2.28 1.66 3.58 7.41 0.00 -0.11 -5.00 105.19 115.00 2vll n GLY 18 Ca 0.13 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.81 2vll n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2vll s LYS 19 N -0.17 3.16 0.58 1.61 1.02 -0.63 -4.98 119.74 120.33 2vll s LYS 19 Ca 0.00 -0.50 -0.19 0.00 0.02 0.00 0.00 55.97 55.30 2vll s LYS 19 Cb 0.00 -2.77 -0.04 0.00 -0.52 0.00 0.00 37.83 34.50 2vll s LYS 19 CO 0.00 0.51 1.16 -1.54 -0.92 0.00 0.00 175.35 174.57 2vll s SER 20 N -0.38 5.40 0.22 2.83 1.04 -1.26 -4.09 113.70 117.45 2vll s SER 20 Ca 0.06 2.26 -0.10 0.00 0.48 0.00 0.00 55.95 58.65 2vll s SER 20 Cb -0.12 -2.59 0.04 0.00 0.10 0.00 0.00 66.02 63.45 2vll s SER 20 CO 0.02 -1.44 0.52 -3.20 0.98 0.00 0.00 173.24 170.12 2vll n ASN 21 N -1.56 -1.37 -4.15 7.02 2.85 0.11 -4.97 115.26 113.19 2vll n ASN 21 Ca 0.12 -1.91 -0.26 0.00 -0.11 0.00 0.00 54.58 52.42 2vll n ASN 21 Cb 0.50 2.28 -0.16 0.00 1.24 0.00 0.00 39.78 43.64 2vll n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 2vll s PHE 22 N -4.51 1.73 -0.20 1.20 0.40 -1.26 -1.14 117.98 114.19 2vll s PHE 22 Ca 0.11 -0.47 -0.12 0.00 -0.60 0.00 0.00 56.93 55.84 2vll s PHE 22 Cb -0.03 -1.15 -0.05 0.00 0.51 0.00 0.00 43.02 42.30 2vll s PHE 22 CO 0.07 -0.15 0.23 -1.17 0.70 0.00 0.00 175.22 174.90 2vll s LEU 23 N -0.04 4.19 0.03 -0.37 2.96 0.32 -0.55 118.68 125.23 2vll s LEU 23 Ca -0.02 0.33 0.07 0.00 -0.22 0.00 0.00 54.13 54.29 2vll s LEU 23 Cb -0.11 -2.24 -0.03 0.00 0.50 0.00 0.00 46.19 44.31 2vll s LEU 23 CO 0.02 0.09 -0.19 0.20 -1.32 0.00 0.00 176.35 175.16 2vll s ASN 24 N 0.64 3.75 -0.20 3.68 0.01 0.14 -1.02 114.94 121.93 2vll s ASN 24 Ca 0.12 -0.42 -0.00 0.00 -0.71 0.00 0.00 52.86 51.86 2vll s ASN 24 Cb -0.13 -0.60 0.05 0.00 0.41 0.00 0.00 41.25 40.98 2vll s ASN 24 CO 0.03 0.27 -0.05 0.00 -1.51 0.00 0.00 177.10 175.83 2vll s TYR 26 N 1.54 3.22 -0.08 0.00 5.04 0.73 -0.68 117.35 127.11 2vll s TYR 26 Ca -0.02 0.00 0.03 0.00 -2.44 0.00 0.00 57.07 54.65 2vll s TYR 26 Cb -0.17 -2.24 -0.02 0.00 0.35 0.00 0.00 41.96 39.89 2vll s TYR 26 CO -0.07 -0.06 -0.18 0.14 -1.34 0.00 0.00 175.55 174.03 2vll s VAL 27 N 1.17 2.69 0.23 3.14 -7.23 -0.09 -1.09 120.40 119.22 2vll s VAL 27 Ca 0.06 -0.83 -0.10 0.00 -1.81 0.00 0.00 61.98 59.30 2vll s VAL 27 Cb -0.14 -2.06 -0.01 0.00 0.56 0.00 0.00 36.38 34.73 2vll s VAL 27 CO 0.05 0.56 0.38 -0.94 -0.31 0.00 0.00 175.10 174.84 2vll s SER 28 N -0.12 -0.03 -0.27 4.85 1.04 -0.59 -0.94 113.70 117.64 2vll s SER 28 Ca -0.03 -1.03 0.00 0.00 0.48 0.00 0.00 55.95 55.37 2vll s SER 28 Cb -0.14 0.53 0.00 0.00 0.10 0.00 0.00 66.02 66.51 2vll s SER 28 CO 0.04 -1.05 0.00 0.61 0.98 0.00 0.00 173.24 173.82 2vll n GLY 29 N -0.34 0.56 3.90 7.32 0.00 -0.26 0.11 105.19 116.48 2vll n GLY 29 Ca -0.01 -0.31 -0.22 0.00 0.00 0.00 0.00 46.02 45.48 2vll n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2vll s PHE 30 N -1.92 3.31 -0.28 1.61 -0.71 -1.18 -4.18 117.98 114.64 2vll s PHE 30 Ca 0.00 -0.04 -0.18 0.00 -1.04 0.00 0.00 56.93 55.67 2vll s PHE 30 Cb 0.00 -1.52 0.12 0.00 -1.21 0.00 0.00 43.02 40.41 2vll s PHE 30 CO 0.00 0.48 0.89 -1.58 -1.34 0.00 0.00 175.22 173.67 2vll s HIS 31 N -1.99 -0.71 0.70 3.49 2.46 -0.72 -0.80 115.29 117.71 2vll s HIS 31 Ca 0.33 1.48 -0.12 0.00 0.47 0.00 0.00 55.06 57.23 2vll s HIS 31 Cb -0.09 0.43 0.17 0.00 -0.13 0.00 0.00 32.58 32.95 2vll s HIS 31 CO 0.27 -0.35 0.78 -0.35 -2.47 0.00 0.00 174.74 172.62 2vll n PRO 32 N 3.57 -1.52 0.09 2.88 -0.04 -1.26 -0.10 135.00 138.62 2vll n PRO 32 Ca -0.18 -1.22 0.13 0.00 -0.04 0.00 0.00 63.50 62.19 2vll n PRO 32 Cb 0.58 -0.95 0.44 0.00 -0.04 0.00 0.00 33.50 33.53 2vll n PRO 32 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 2vll n SER 33 N -3.84 0.67 -4.64 3.54 3.41 -1.26 -4.77 113.62 106.73 2vll n SER 33 Ca 0.10 0.58 -0.43 0.00 -0.26 0.00 0.00 58.87 58.86 2vll n SER 33 Cb 0.37 -0.75 -0.03 0.00 -0.26 0.00 0.00 64.21 63.54 2vll n SER 33 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 2vll s ASP 34 N -4.26 6.43 -0.03 4.04 1.11 -1.26 -4.96 116.67 117.75 2vll s ASP 34 Ca 0.10 2.03 -0.19 0.00 0.18 0.00 0.00 52.55 54.67 2vll s ASP 34 Cb 0.13 -2.53 0.04 0.00 1.07 0.00 0.00 42.92 41.62 2vll s ASP 34 CO 0.55 -1.15 0.41 -0.51 1.18 0.00 0.00 175.17 175.65 2vll s ILE 35 N 4.88 0.04 -0.15 0.77 2.07 -1.26 -4.63 121.20 122.92 2vll s ILE 35 Ca 0.77 -0.33 0.02 0.00 -1.41 0.00 0.00 60.65 59.69 2vll s ILE 35 Cb -0.31 -0.72 0.01 0.00 0.13 0.00 0.00 42.46 41.57 2vll s ILE 35 CO 0.31 -0.18 -0.20 -0.70 -1.91 0.00 0.00 174.94 172.26 2vll s GLU 36 N -1.25 3.07 -0.08 3.50 2.12 -0.48 -5.01 118.70 120.58 2vll s GLU 36 Ca -0.13 -0.82 -0.00 0.00 0.36 0.00 0.00 54.97 54.38 2vll s GLU 36 Cb -0.04 -2.51 0.02 0.00 0.26 0.00 0.00 34.13 31.86 2vll s GLU 36 CO 0.06 -0.03 -0.04 0.08 -0.54 0.00 0.00 175.26 174.78 2vll s VAL 37 N 0.88 0.67 0.10 3.70 1.01 -1.26 -0.95 120.40 124.57 2vll s VAL 37 Ca -0.05 -0.11 0.09 0.00 0.00 0.00 0.00 61.98 61.91 2vll s VAL 37 Cb -0.15 -0.74 -0.04 0.00 0.00 0.00 0.00 36.38 35.45 2vll s VAL 37 CO -0.03 0.29 -0.23 -1.81 0.00 0.00 0.00 175.10 173.33 2vll s ASP 38 N 1.55 2.81 -0.10 3.32 1.01 -0.25 -4.98 116.67 120.03 2vll s ASP 38 Ca -0.00 -0.69 -0.04 0.00 0.71 0.00 0.00 52.55 52.53 2vll s ASP 38 Cb -0.13 -0.18 -0.04 0.00 1.01 0.00 0.00 42.92 43.59 2vll s ASP 38 CO -0.04 0.11 0.05 -0.76 0.21 0.00 0.00 175.17 174.74 2vll s LEU 39 N -1.86 3.87 -0.03 1.23 1.43 -1.26 -0.42 118.68 121.64 2vll s LEU 39 Ca 0.09 0.26 0.08 0.00 -1.03 0.00 0.00 54.13 53.52 2vll s LEU 39 Cb -0.10 -1.91 -0.02 0.00 0.03 0.00 0.00 46.19 44.19 2vll s LEU 39 CO 0.04 0.38 -0.25 -0.76 0.23 0.00 0.00 176.35 175.99 2vll s LEU 40 N -0.90 2.08 -0.22 1.79 1.43 0.13 -0.74 118.68 122.25 2vll s LEU 40 Ca 0.14 -0.46 0.00 0.00 -1.03 0.00 0.00 54.13 52.77 2vll s LEU 40 Cb -0.12 -1.35 0.03 0.00 0.03 0.00 0.00 46.19 44.78 2vll s LEU 40 CO 0.03 0.31 -0.12 -0.75 0.23 0.00 0.00 176.35 176.05 2vll s LYS 41 N -0.56 2.81 -1.71 1.70 2.20 0.21 -1.07 119.74 123.33 2vll s LYS 41 Ca 0.08 -0.97 -0.19 0.00 -0.36 0.00 0.00 55.97 54.54 2vll s LYS 41 Cb -0.10 -2.81 0.16 0.00 -1.51 0.00 0.00 37.83 33.57 2vll s LYS 41 CO -0.00 -0.35 0.78 0.09 -0.36 0.00 0.00 175.35 175.51 2vll n ASN 42 N 4.61 -3.24 0.00 1.43 3.02 0.15 -1.01 115.26 120.21 2vll n ASN 42 Ca -0.18 -1.02 0.00 0.00 -0.03 0.00 0.00 54.58 53.35 2vll n ASN 42 Cb 0.47 -2.73 0.00 0.00 -0.61 0.00 0.00 39.78 36.91 2vll n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2vll n GLY 43 N -1.40 1.36 3.69 7.41 0.00 -1.26 -5.03 105.19 109.97 2vll n GLY 43 Ca 0.07 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.74 2vll n GLY 43 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2vll s GLU 44 N -0.33 4.12 0.07 1.61 1.03 -0.18 -5.01 118.70 120.02 2vll s GLU 44 Ca 0.00 -0.25 -0.30 0.00 0.03 0.00 0.00 54.97 54.44 2vll s GLU 44 Cb 0.00 -3.43 -0.10 0.00 -0.80 0.00 0.00 34.13 29.81 2vll s GLU 44 CO 0.00 0.22 1.90 0.50 -1.33 0.00 0.00 175.26 176.56 2vll s ARG 45 N 0.57 4.14 0.07 -4.83 3.52 -1.26 -0.61 118.95 120.55 2vll s ARG 45 Ca 0.07 2.60 -0.30 0.00 -0.13 0.00 0.00 55.73 57.98 2vll s ARG 45 Cb -0.12 -3.91 -0.05 0.00 -1.56 0.00 0.00 34.95 29.31 2vll s ARG 45 CO 0.00 -0.91 1.01 0.42 -0.81 0.00 0.00 175.30 175.01 2vll s ILE 46 N 3.70 4.51 -0.01 4.11 1.01 0.08 -4.92 121.20 129.69 2vll s ILE 46 Ca 0.85 1.96 -0.18 0.00 0.00 0.00 0.00 60.65 63.28 2vll s ILE 46 Cb -0.44 -4.25 -0.34 0.00 0.01 0.00 0.00 42.46 37.44 2vll s ILE 46 CO 0.39 0.24 0.92 -0.33 0.00 0.00 0.00 174.94 176.16 2vll h GLU 47 N 6.07 0.43 -4.19 2.79 5.08 -1.92 -3.39 114.58 119.45 2vll h GLU 47 Ca -0.42 -0.74 -0.73 0.00 -1.00 0.00 0.00 59.36 56.47 2vll h GLU 47 Cb 1.21 0.28 -0.12 0.00 0.50 0.00 0.00 28.75 30.62 2vll h GLU 47 CO 0.74 1.35 2.16 1.17 -1.00 0.00 0.00 179.01 183.44 2vll n LYS 48 N -3.88 3.34 -4.50 2.33 0.00 -1.26 -4.90 118.16 109.29 2vll n LYS 48 Ca -0.17 -3.35 -0.33 0.00 0.00 0.00 0.00 58.31 54.46 2vll n LYS 48 Cb 0.99 -3.11 -0.16 0.00 0.00 0.00 0.00 35.03 32.76 2vll n LYS 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 2vll s VAL 49 N 1.78 2.40 0.39 3.15 1.01 -1.26 -4.61 120.40 123.25 2vll s VAL 49 Ca 0.44 -0.86 0.08 0.00 0.00 0.00 0.00 61.98 61.64 2vll s VAL 49 Cb 0.07 -2.00 -0.03 0.00 0.00 0.00 0.00 36.38 34.43 2vll s VAL 49 CO -0.01 0.53 0.33 -1.61 0.00 0.00 0.00 175.10 174.33 2vll s GLU 50 N 0.90 2.56 0.04 2.72 2.02 -0.41 -4.90 118.70 121.64 2vll s GLU 50 Ca -0.04 -1.48 -0.02 0.00 0.02 0.00 0.00 54.97 53.45 2vll s GLU 50 Cb -0.15 -2.37 -0.03 0.00 0.10 0.00 0.00 34.13 31.68 2vll s GLU 50 CO -0.03 -0.08 0.01 -3.38 0.02 0.00 0.00 175.26 171.80 2vll s HIS 51 N -2.43 0.36 0.88 1.61 -3.43 -1.26 -0.73 115.29 110.30 2vll s HIS 51 Ca 0.45 -0.78 -0.11 0.00 -0.80 0.00 0.00 55.06 53.82 2vll s HIS 51 Cb -0.04 -0.26 0.12 0.00 -1.43 0.00 0.00 32.58 30.97 2vll s HIS 51 CO 0.27 -0.34 1.09 -1.54 -2.00 0.00 0.00 174.74 172.23 2vll s SER 52 N -2.36 3.56 0.27 7.38 1.04 0.15 -4.99 113.70 118.74 2vll s SER 52 Ca -0.02 1.66 -0.29 0.00 0.48 0.00 0.00 55.95 57.78 2vll s SER 52 Cb 0.01 -2.32 -0.09 0.00 0.10 0.00 0.00 66.02 63.72 2vll s SER 52 CO -0.07 -2.61 1.17 -1.81 0.98 0.00 0.00 173.24 170.90 2vll s ASP 53 N -3.28 7.12 -0.08 7.02 1.01 -1.26 -4.74 116.67 122.46 2vll s ASP 53 Ca 0.63 2.35 -0.36 0.00 0.71 0.00 0.00 52.55 55.88 2vll s ASP 53 Cb -0.19 -2.63 -0.14 0.00 1.01 0.00 0.00 42.92 40.98 2vll s ASP 53 CO 0.57 -0.28 1.73 -0.11 0.21 0.00 0.00 175.17 177.29 2vll n LEU 54 N 1.47 2.89 0.00 1.23 7.94 -1.26 -4.94 117.00 124.32 2vll n LEU 54 Ca 0.01 1.04 -0.19 0.00 -1.11 0.00 0.00 56.01 55.75 2vll n LEU 54 Cb 0.44 -1.30 -0.07 0.00 0.53 0.00 0.00 43.42 43.02 2vll n LEU 54 CO 0.56 -0.31 -0.10 -0.24 -1.11 0.00 0.00 177.39 176.19 2vll n SER 55 N 5.25 -0.62 -3.67 1.96 2.88 -1.22 -5.05 113.62 113.15 2vll n SER 55 Ca 0.22 -3.11 -0.10 0.00 -1.33 0.00 0.00 58.87 54.55 2vll n SER 55 Cb 0.24 1.59 -0.04 0.00 -0.75 0.00 0.00 64.21 65.25 2vll n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 2vll s PHE 56 N -3.29 -0.17 0.73 0.66 -0.12 -1.26 -1.76 117.98 112.76 2vll s PHE 56 Ca 0.38 -0.14 -0.03 0.00 -0.05 0.00 0.00 56.93 57.09 2vll s PHE 56 Cb 0.02 0.33 0.12 0.00 -0.63 0.00 0.00 43.02 42.86 2vll s PHE 56 CO 0.27 -0.81 1.01 -1.12 -0.05 0.00 0.00 175.22 174.52 2vll s SER 57 N -2.83 4.33 0.30 1.98 0.01 0.28 -4.92 113.70 112.85 2vll s SER 57 Ca 0.06 -0.19 0.03 0.00 1.31 0.00 0.00 55.95 57.16 2vll s SER 57 Cb 0.00 -0.22 0.61 0.00 0.21 0.00 0.00 66.02 66.63 2vll s SER 57 CO -0.08 -1.87 1.85 0.11 0.41 0.00 0.00 173.24 173.66 2vll h LYS 58 N -0.60 0.91 -0.09 12.44 6.56 -2.03 0.03 116.57 133.78 2vll h LYS 58 Ca -0.38 -0.05 0.00 0.00 -1.06 0.00 0.00 60.65 59.15 2vll h LYS 58 Cb 1.27 -0.20 0.00 0.00 -0.57 0.00 0.00 32.23 32.73 2vll h LYS 58 CO 0.43 0.60 0.00 -0.40 -2.06 0.00 0.00 179.45 178.02 2vll n ASP 59 N -4.59 0.09 0.00 0.86 5.68 -1.26 -4.88 116.55 112.45 2vll n ASP 59 Ca 0.18 -1.85 0.00 0.00 -0.50 0.00 0.00 54.79 52.62 2vll n ASP 59 Cb 0.36 -0.05 0.00 0.00 -1.14 0.00 0.00 41.12 40.30 2vll n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 2vll n TRP 60 N -0.45 0.00 -2.54 2.11 7.02 -0.00 -5.01 117.44 118.57 2vll n TRP 60 Ca 0.00 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.10 2vll n TRP 60 Cb 0.02 -0.03 -0.04 0.00 -2.42 0.00 0.00 31.31 28.84 2vll n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 2vll s SER 61 N -3.76 7.04 0.55 -0.99 1.04 -1.26 -4.65 113.70 111.67 2vll s SER 61 Ca 0.00 2.12 -0.13 0.00 0.48 0.00 0.00 55.95 58.42 2vll s SER 61 Cb 0.00 -2.60 -0.06 0.00 0.10 0.00 0.00 66.02 63.46 2vll s SER 61 CO 0.00 -0.29 0.98 -0.36 0.98 0.00 0.00 173.24 174.54 2vll s PHE 62 N -1.42 3.54 -0.01 5.02 0.08 0.01 -0.56 117.98 124.64 2vll s PHE 62 Ca 0.51 1.32 -0.06 0.00 0.12 0.00 0.00 56.93 58.81 2vll s PHE 62 Cb -0.26 -2.70 0.00 0.00 -0.57 0.00 0.00 43.02 39.49 2vll s PHE 62 CO 0.33 -0.48 0.13 1.52 -0.10 0.00 0.00 175.22 176.62 2vll s TYR 63 N -2.86 0.01 -0.01 0.36 1.13 -0.72 -1.10 117.35 114.16 2vll s TYR 63 Ca 0.56 -0.04 -0.03 0.00 -1.41 0.00 0.00 57.07 56.15 2vll s TYR 63 Cb -0.10 -0.04 0.00 0.00 -1.10 0.00 0.00 41.96 40.72 2vll s TYR 63 CO 0.42 -0.23 0.07 -0.51 -2.51 0.00 0.00 175.55 172.78 2vll s LEU 64 N -1.06 1.79 -0.23 -3.49 1.43 -0.11 -3.43 118.68 113.56 2vll s LEU 64 Ca -0.12 -0.03 -0.06 0.00 -1.03 0.00 0.00 54.13 52.89 2vll s LEU 64 Cb -0.06 0.30 -0.02 0.00 0.03 0.00 0.00 46.19 46.43 2vll s LEU 64 CO 0.01 -0.14 0.03 -0.22 0.23 0.00 0.00 176.35 176.26 2vll s LEU 65 N -0.49 3.27 -0.05 1.79 2.96 -1.26 -0.92 118.68 123.98 2vll s LEU 65 Ca -0.06 -0.25 -0.03 0.00 -0.22 0.00 0.00 54.13 53.57 2vll s LEU 65 Cb -0.04 -1.86 -0.04 0.00 0.50 0.00 0.00 46.19 44.76 2vll s LEU 65 CO 0.00 -0.01 0.09 -0.31 -1.32 0.00 0.00 176.35 174.80 2vll s TYR 66 N 1.47 3.37 0.04 5.38 1.51 0.14 -0.68 117.35 128.59 2vll s TYR 66 Ca 0.05 0.31 -0.23 0.00 -1.01 0.00 0.00 57.07 56.19 2vll s TYR 66 Cb -0.15 -1.81 0.05 0.00 -0.11 0.00 0.00 41.96 39.94 2vll s TYR 66 CO 0.01 0.60 0.53 1.52 -1.11 0.00 0.00 175.55 177.10 2vll s TYR 67 N -1.10 -0.45 -0.07 2.71 1.13 0.10 -0.23 117.35 119.45 2vll s TYR 67 Ca 0.19 0.52 -0.14 0.00 -1.41 0.00 0.00 57.07 56.23 2vll s TYR 67 Cb -0.12 0.35 0.03 0.00 -1.10 0.00 0.00 41.96 41.12 2vll s TYR 67 CO 0.09 -0.64 0.33 -0.08 -2.51 0.00 0.00 175.55 172.74 2vll s THR 68 N -2.37 0.03 0.32 -3.49 -1.32 -0.19 -1.29 115.64 107.33 2vll s THR 68 Ca -0.06 -0.26 -0.29 0.00 -1.21 0.00 0.00 61.69 59.87 2vll s THR 68 Cb -0.01 -0.56 -0.10 0.00 -1.51 0.00 0.00 72.50 70.32 2vll s THR 68 CO -0.01 -0.14 1.27 -1.61 -2.21 0.00 0.00 174.62 171.92 2vll s GLU 69 N -0.66 4.41 0.13 7.08 2.02 -1.26 -0.52 118.70 129.89 2vll s GLU 69 Ca -0.08 2.14 -0.17 0.00 0.02 0.00 0.00 54.97 56.89 2vll s GLU 69 Cb -0.04 -3.09 0.04 0.00 0.10 0.00 0.00 34.13 31.13 2vll s GLU 69 CO 0.03 -0.12 0.41 -0.59 0.02 0.00 0.00 175.26 175.01 2vll s PHE 70 N -1.10 -0.23 -0.29 1.61 -0.71 -0.29 -4.82 117.98 112.14 2vll s PHE 70 Ca 0.48 -0.07 0.03 0.00 -1.04 0.00 0.00 56.93 56.33 2vll s PHE 70 Cb -0.38 0.28 0.08 0.00 -1.21 0.00 0.00 43.02 41.78 2vll s PHE 70 CO 0.50 -0.71 -0.05 0.99 -1.34 0.00 0.00 175.22 174.62 2vll s THR 71 N -3.76 2.21 0.51 -4.49 2.01 -1.26 0.05 115.64 110.91 2vll s THR 71 Ca 0.03 -1.91 -0.23 0.00 0.31 0.00 0.00 61.69 59.89 2vll s THR 71 Cb 0.02 -2.44 -0.06 0.00 0.01 0.00 0.00 72.50 70.03 2vll s THR 71 CO -0.12 -0.24 1.32 -2.65 -0.69 0.00 0.00 174.62 172.24 2vll n PRO 72 N 4.36 1.76 -4.48 4.92 -0.02 -1.26 -4.80 135.00 135.49 2vll n PRO 72 Ca -0.07 0.64 -0.23 0.00 -2.02 0.00 0.00 63.50 61.82 2vll n PRO 72 Cb 0.42 -2.51 -0.10 0.00 -0.02 0.00 0.00 33.50 31.29 2vll n PRO 72 CO 0.00 0.00 0.00 -0.08 1.98 0.00 0.00 175.50 177.40 2vll s THR 73 N -1.27 0.96 0.16 3.45 -1.32 -1.26 -0.94 115.64 115.42 2vll s THR 73 Ca 0.68 -2.00 -0.17 0.00 -1.21 0.00 0.00 61.69 58.99 2vll s THR 73 Cb -0.44 -2.61 0.04 0.00 -1.51 0.00 0.00 72.50 67.98 2vll s THR 73 CO 0.52 0.00 1.71 -0.33 -2.21 0.00 0.00 174.62 174.31 2vll h GLU 74 N 1.98 0.10 0.00 7.08 3.07 -1.97 -3.31 114.58 121.52 2vll h GLU 74 Ca -0.39 -0.01 -0.10 0.00 -0.50 0.00 0.00 59.36 58.37 2vll h GLU 74 Cb 1.26 -0.02 -0.02 0.00 -0.84 0.00 0.00 28.75 29.13 2vll h GLU 74 CO 0.65 0.07 -1.75 0.36 -1.40 0.00 0.00 179.01 176.93 2vll n LYS 75 N -5.17 0.65 -2.11 2.33 0.00 -1.26 -4.91 118.16 107.68 2vll n LYS 75 Ca 0.01 -0.02 -0.42 0.00 -0.00 0.00 0.00 58.31 57.89 2vll n LYS 75 Cb 0.18 -1.64 -0.03 0.00 -0.00 0.00 0.00 35.03 33.54 2vll n LYS 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 2vll s ASP 76 N -5.11 6.76 -0.02 -5.58 1.01 -1.25 -5.02 116.67 107.47 2vll s ASP 76 Ca -0.06 2.42 0.00 0.00 0.71 0.00 0.00 52.55 55.62 2vll s ASP 76 Cb 0.11 -2.59 -0.04 0.00 1.01 0.00 0.00 42.92 41.41 2vll s ASP 76 CO 0.85 -0.69 0.03 -1.61 0.21 0.00 0.00 175.17 173.97 2vll s GLU 77 N 0.93 2.92 0.14 8.23 2.02 -1.26 -4.75 118.70 126.93 2vll s GLU 77 Ca 0.65 -0.53 0.06 0.00 0.02 0.00 0.00 54.97 55.17 2vll s GLU 77 Cb -0.39 -2.76 -0.04 0.00 0.10 0.00 0.00 34.13 31.04 2vll s GLU 77 CO 0.32 0.65 -0.15 0.71 0.02 0.00 0.00 175.26 176.81 2vll s TYR 78 N -1.09 1.50 0.17 1.61 2.02 -1.26 0.32 117.35 120.62 2vll s TYR 78 Ca 0.19 -0.56 -0.15 0.00 -0.37 0.00 0.00 57.07 56.19 2vll s TYR 78 Cb -0.12 -0.76 0.02 0.00 -0.40 0.00 0.00 41.96 40.70 2vll s TYR 78 CO 0.10 0.19 0.42 0.00 -1.57 0.00 0.00 175.55 174.70 2vll s ALA 79 N -2.30 -0.65 -0.08 3.71 0.00 -0.23 -0.45 121.76 121.77 2vll s ALA 79 Ca 0.12 -0.39 0.04 0.00 0.00 0.00 0.00 51.96 51.72 2vll s ALA 79 Cb -0.04 0.81 -0.01 0.00 0.00 0.00 0.00 23.12 23.88 2vll s ALA 79 CO 0.04 -0.72 -0.21 0.00 0.00 0.00 0.00 175.76 174.87 2vll s ARG 81 N 0.00 3.17 -0.06 0.00 3.52 0.44 -0.83 118.95 125.19 2vll s ARG 81 Ca -0.07 -0.77 0.05 0.00 -0.13 0.00 0.00 55.73 54.80 2vll s ARG 81 Cb -0.15 -2.60 -0.00 0.00 -1.56 0.00 0.00 34.95 30.64 2vll s ARG 81 CO 0.05 -0.02 -0.20 0.08 -0.81 0.00 0.00 175.30 174.40 2vll s VAL 82 N 0.89 1.65 -0.04 7.11 1.01 0.66 -1.09 120.40 130.60 2vll s VAL 82 Ca -0.04 -0.83 0.06 0.00 0.00 0.00 0.00 61.98 61.17 2vll s VAL 82 Cb -0.15 -1.42 -0.01 0.00 0.00 0.00 0.00 36.38 34.80 2vll s VAL 82 CO -0.02 0.47 -0.22 0.20 0.00 0.00 0.00 175.10 175.53 2vll s ASN 83 N 0.07 2.65 0.03 3.32 -0.87 -0.12 -0.21 114.94 119.80 2vll s ASN 83 Ca -0.06 -0.43 -0.26 0.00 -1.57 0.00 0.00 52.86 50.54 2vll s ASN 83 Cb -0.13 -0.58 0.06 0.00 -0.02 0.00 0.00 41.25 40.58 2vll s ASN 83 CO 0.03 0.23 0.60 -2.28 -2.57 0.00 0.00 177.10 173.11 2vll s HIS 84 N -0.23 -0.54 0.55 2.20 2.46 -1.26 -1.38 115.29 117.09 2vll s HIS 84 Ca 0.01 0.70 0.31 0.00 0.47 0.00 0.00 55.06 56.56 2vll s HIS 84 Cb -0.11 0.41 1.47 0.00 -0.13 0.00 0.00 32.58 34.22 2vll s HIS 84 CO 0.02 -0.66 1.86 -0.24 -2.47 0.00 0.00 174.74 173.24 2vll h VAL 85 N 2.74 0.47 0.00 0.89 3.04 -1.95 0.30 116.25 121.75 2vll h VAL 85 Ca -0.30 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.39 2vll h VAL 85 Cb 1.20 0.53 0.00 0.00 -2.01 0.00 0.00 31.29 31.01 2vll h VAL 85 CO 0.40 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.31 2vll n THR 86 N -4.09 0.42 -4.09 3.17 -2.24 -1.26 -4.75 114.28 101.45 2vll n THR 86 Ca 0.17 0.01 -0.35 0.00 -2.27 0.00 0.00 64.05 61.61 2vll n THR 86 Cb 0.95 -0.69 -0.14 0.00 -2.10 0.00 0.00 70.33 68.35 2vll n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 2vll s LEU 87 N -3.49 2.92 0.40 3.22 1.43 0.09 -4.99 118.68 118.26 2vll s LEU 87 Ca 0.11 -0.35 0.22 0.00 -1.03 0.00 0.00 54.13 53.08 2vll s LEU 87 Cb 0.15 -1.73 0.52 0.00 0.03 0.00 0.00 46.19 45.16 2vll s LEU 87 CO 0.48 0.03 1.66 0.77 0.23 0.00 0.00 176.35 179.51 2vll h SER 88 N 7.75 0.00 -4.46 2.29 4.64 -1.85 -3.43 113.55 118.49 2vll h SER 88 Ca -0.38 0.00 -0.41 0.00 -0.47 0.00 0.00 61.79 60.53 2vll h SER 88 Cb 1.17 0.00 -0.22 0.00 -0.31 0.00 0.00 62.40 63.04 2vll h SER 88 CO 0.60 0.23 -0.78 -1.10 -0.87 0.00 0.00 176.83 174.91 2vll s GLN 89 N -3.30 0.81 0.50 4.77 -1.52 -1.26 -5.12 119.66 114.54 2vll s GLN 89 Ca 0.04 -0.89 -0.23 0.00 -1.95 0.00 0.00 55.36 52.32 2vll s GLN 89 Cb 0.08 -0.81 -0.06 0.00 -0.22 0.00 0.00 33.01 32.00 2vll s GLN 89 CO 0.67 0.18 1.40 -2.14 -0.25 0.00 0.00 175.29 175.15 2vll s PRO 90 N -1.59 3.39 -0.22 2.91 0.02 -1.26 -4.93 135.00 133.33 2vll s PRO 90 Ca -0.02 2.34 -0.07 0.00 0.02 0.00 0.00 61.00 63.27 2vll s PRO 90 Cb -0.09 -2.45 -0.03 0.00 0.02 0.00 0.00 34.50 31.94 2vll s PRO 90 CO 0.02 -1.02 0.07 0.21 -0.33 0.00 0.00 177.00 175.94 2vll s LYS 91 N -2.69 3.80 -0.18 5.54 2.47 0.71 -4.91 119.74 124.48 2vll s LYS 91 Ca 0.67 -0.42 -0.02 0.00 -1.56 0.00 0.00 55.97 54.64 2vll s LYS 91 Cb -0.42 -3.28 -0.01 0.00 -1.46 0.00 0.00 37.83 32.66 2vll s LYS 91 CO 0.52 0.02 -0.10 0.42 0.16 0.00 0.00 175.35 176.38 2vll s ILE 92 N 1.05 3.10 -0.24 5.43 1.01 -1.26 -0.24 121.20 130.05 2vll s ILE 92 Ca 0.04 -0.61 0.00 0.00 0.00 0.00 0.00 60.65 60.08 2vll s ILE 92 Cb -0.14 -2.35 0.03 0.00 0.01 0.00 0.00 42.46 40.01 2vll s ILE 92 CO 0.03 0.48 -0.10 -0.69 0.00 0.00 0.00 174.94 174.66 2vll s VAL 93 N 0.97 2.52 0.32 2.92 1.01 -0.01 -4.98 120.40 123.16 2vll s VAL 93 Ca -0.01 -1.17 -0.28 0.00 0.00 0.00 0.00 61.98 60.52 2vll s VAL 93 Cb -0.15 -2.29 -0.09 0.00 0.00 0.00 0.00 36.38 33.85 2vll s VAL 93 CO -0.01 0.21 1.12 -0.54 0.00 0.00 0.00 175.10 175.88 2vll s LYS 94 N 1.26 4.46 0.04 2.72 1.02 -1.26 -0.71 119.74 127.26 2vll s LYS 94 Ca -0.01 1.79 -0.31 0.00 0.02 0.00 0.00 55.97 57.46 2vll s LYS 94 Cb -0.17 -3.00 -0.07 0.00 -0.52 0.00 0.00 37.83 34.08 2vll s LYS 94 CO -0.06 0.05 1.45 -0.46 -0.92 0.00 0.00 175.35 175.41 2vll s TRP 95 N -1.28 2.84 -0.22 3.18 -0.00 0.40 -4.91 118.94 118.96 2vll s TRP 95 Ca 0.49 0.74 0.02 0.00 -0.00 0.00 0.00 56.10 57.34 2vll s TRP 95 Cb -0.31 -3.73 0.04 0.00 -0.00 0.00 0.00 33.47 29.47 2vll s TRP 95 CO 0.39 -2.75 -0.14 0.34 -0.00 0.00 0.00 176.95 174.79 2vll s ASP 96 N 1.82 3.79 0.50 5.86 -1.08 -1.26 -4.72 116.67 121.58 2vll s ASP 96 Ca 0.66 -1.04 0.46 0.00 -0.52 0.00 0.00 52.55 52.11 2vll s ASP 96 Cb -0.34 -1.47 1.58 0.00 -1.46 0.00 0.00 42.92 41.22 2vll s ASP 96 CO 0.29 -0.11 1.41 0.54 0.52 0.00 0.00 175.17 177.82 2vll n ARG 97 N 4.54 -0.00 -1.88 4.34 1.74 -1.26 -1.37 116.66 122.78 2vll n ARG 97 Ca -0.17 0.98 -0.33 0.00 -0.77 0.00 0.00 57.85 57.56 2vll n ARG 97 Cb 0.46 -2.27 0.04 0.00 -1.02 0.00 0.00 32.46 29.67 2vll n ARG 97 CO 0.00 0.00 0.00 -3.47 -1.52 0.00 0.00 177.63 172.64 2vll n ASP 98 N -3.74 6.61 0.00 0.55 4.64 -1.26 -4.78 116.55 118.57 2vll n ASP 98 Ca 0.41 -3.79 0.00 0.00 -1.38 0.00 0.00 54.79 50.03 2vll n ASP 98 Cb 1.84 -0.80 0.00 0.00 -1.04 0.00 0.00 41.12 41.11 2vll n ASP 98 CO 0.00 0.00 0.00 0.23 -0.82 0.00 0.00 177.20 176.61