#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 0.51 -3.75 3.17 5.41 -1.26 -5.02 119.36 118.42 2vll n ILE 1 Ca 0.00 -0.13 -0.17 0.00 1.00 0.00 0.00 62.75 63.45 2vll n ILE 1 Cb 0.00 -1.85 -0.17 0.00 -0.71 0.00 0.00 39.64 36.92 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 0.30 -0.00 -0.04 0.38 -0.21 -1.26 -4.37 119.66 114.45 2vll s GLN 2 Ca 0.71 0.25 0.04 0.00 0.02 0.00 0.00 55.36 56.38 2vll s GLN 2 Cb -0.55 -0.39 -0.00 0.00 1.00 0.00 0.00 33.01 33.07 2vll s GLN 2 CO 0.41 -0.23 -0.16 1.03 -2.12 0.00 0.00 175.29 174.22 2vll s ARG 3 N 1.52 1.69 0.19 2.91 0.52 0.60 -4.91 118.95 121.47 2vll s ARG 3 Ca -0.03 -0.58 -0.25 0.00 -0.52 0.00 0.00 55.73 54.35 2vll s ARG 3 Cb -0.13 -1.49 -0.08 0.00 0.52 0.00 0.00 34.95 33.78 2vll s ARG 3 CO -0.03 0.24 0.79 0.99 0.02 0.00 0.00 175.30 177.31 2vll s THR 4 N 0.02 4.37 0.26 0.02 2.01 -1.26 -1.31 115.64 119.75 2vll s THR 4 Ca -0.03 1.68 -0.30 0.00 0.31 0.00 0.00 61.69 63.35 2vll s THR 4 Cb -0.11 -4.10 -0.10 0.00 0.01 0.00 0.00 72.50 68.20 2vll s THR 4 CO 0.02 0.45 1.31 -2.16 -0.69 0.00 0.00 174.62 173.55 2vll s PRO 5 N -1.34 4.38 0.37 4.92 0.04 -1.26 -4.30 135.00 137.80 2vll s PRO 5 Ca 0.38 2.14 -0.24 0.00 0.04 0.00 0.00 61.00 63.32 2vll s PRO 5 Cb -0.22 -3.13 -0.10 0.00 0.04 0.00 0.00 34.50 31.09 2vll s PRO 5 CO 0.26 -0.22 0.97 0.15 0.04 0.00 0.00 177.00 178.20 2vll s LYS 6 N -0.90 4.39 -0.07 4.56 1.02 0.10 -4.88 119.74 123.95 2vll s LYS 6 Ca 0.53 1.33 0.00 0.00 0.02 0.00 0.00 55.97 57.85 2vll s LYS 6 Cb -0.38 -2.58 0.02 0.00 -0.52 0.00 0.00 37.83 34.37 2vll s LYS 6 CO 0.45 0.09 -0.05 0.42 -0.92 0.00 0.00 175.35 175.34 2vll s ILE 7 N -1.76 0.69 -0.06 2.17 1.01 -1.26 -1.89 121.20 120.10 2vll s ILE 7 Ca 0.55 -0.15 0.03 0.00 0.00 0.00 0.00 60.65 61.09 2vll s ILE 7 Cb -0.17 -0.73 0.00 0.00 0.01 0.00 0.00 42.46 41.57 2vll s ILE 7 CO 0.22 0.29 -0.15 -1.10 0.00 0.00 0.00 174.94 174.19 2vll s GLN 8 N 1.34 1.87 -0.12 2.79 -0.21 -0.42 -4.99 119.66 119.92 2vll s GLN 8 Ca -0.04 -0.54 0.03 0.00 0.02 0.00 0.00 55.36 54.83 2vll s GLN 8 Cb -0.14 -1.55 0.00 0.00 1.00 0.00 0.00 33.01 32.33 2vll s GLN 8 CO -0.03 0.14 -0.22 0.08 -2.12 0.00 0.00 175.29 173.14 2vll s VAL 9 N 0.35 2.20 0.04 1.09 1.01 -1.26 -0.41 120.40 123.42 2vll s VAL 9 Ca -0.10 -0.96 -0.28 0.00 0.00 0.00 0.00 61.98 60.64 2vll s VAL 9 Cb -0.14 -1.86 0.09 0.00 0.00 0.00 0.00 36.38 34.47 2vll s VAL 9 CO 0.04 0.55 0.93 -0.72 0.00 0.00 0.00 175.10 175.89 2vll s TYR 10 N 0.50 -0.26 0.14 5.22 1.13 -0.23 -4.59 117.35 119.25 2vll s TYR 10 Ca -0.14 0.08 -0.02 0.00 -1.41 0.00 0.00 57.07 55.58 2vll s TYR 10 Cb -0.17 0.57 -0.05 0.00 -1.10 0.00 0.00 41.96 41.22 2vll s TYR 10 CO 0.05 -0.62 0.32 -1.54 -2.51 0.00 0.00 175.55 171.25 2vll s SER 11 N -2.64 6.41 0.12 -0.18 1.04 -1.26 0.34 113.70 117.53 2vll s SER 11 Ca 0.08 0.41 -0.17 0.00 0.48 0.00 0.00 55.95 56.75 2vll s SER 11 Cb -0.01 -2.02 -0.03 0.00 0.10 0.00 0.00 66.02 64.06 2vll s SER 11 CO -0.05 0.06 1.65 -0.09 0.98 0.00 0.00 173.24 175.78 2vll h ARG 12 N 2.61 0.51 -6.07 4.02 2.43 -1.33 -3.44 114.38 113.11 2vll h ARG 12 Ca -0.46 -0.10 -0.56 0.00 -0.81 0.00 0.00 59.98 58.05 2vll h ARG 12 Cb 1.17 -0.08 -0.08 0.00 -0.42 0.00 0.00 29.97 30.56 2vll h ARG 12 CO 0.72 0.53 -0.56 -1.01 -1.51 0.00 0.00 179.97 178.14 2vll s HIS 13 N -5.46 2.66 0.16 2.20 3.76 -1.26 -5.02 115.29 112.33 2vll s HIS 13 Ca -0.13 -0.40 -0.34 0.00 -0.15 0.00 0.00 55.06 54.04 2vll s HIS 13 Cb 0.09 -1.60 -0.14 0.00 1.11 0.00 0.00 32.58 32.03 2vll s HIS 13 CO 0.74 0.37 1.47 -2.30 -0.85 0.00 0.00 174.74 174.18 2vll n PRO 14 N -1.10 1.88 -1.88 8.40 -0.02 -1.26 -4.87 135.00 136.15 2vll n PRO 14 Ca -0.03 0.68 -0.42 0.00 -2.02 0.00 0.00 63.50 61.70 2vll n PRO 14 Cb 0.62 -2.38 -0.03 0.00 -0.02 0.00 0.00 33.50 31.69 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 0.56 3.70 -0.07 3.55 0.00 -1.26 -4.99 121.76 123.25 2vll s ALA 15 Ca 0.77 1.26 -0.00 0.00 0.00 0.00 0.00 51.96 53.99 2vll s ALA 15 Cb -0.73 -3.71 0.02 0.00 0.00 0.00 0.00 23.12 18.70 2vll s ALA 15 CO 0.43 -1.12 -0.03 -1.21 0.00 0.00 0.00 175.76 173.82 2vll s GLU 16 N 2.63 0.86 0.32 0.00 2.02 -1.26 -5.11 118.70 118.16 2vll s GLU 16 Ca 0.75 -0.04 -0.29 0.00 0.02 0.00 0.00 54.97 55.41 2vll s GLU 16 Cb -0.41 -1.03 -0.12 0.00 0.10 0.00 0.00 34.13 32.66 2vll s GLU 16 CO 0.33 -0.21 1.40 0.09 0.02 0.00 0.00 175.26 176.89 2vll n ASN 17 N 4.68 3.15 0.00 -0.19 3.02 -1.26 -1.61 115.26 123.05 2vll n ASN 17 Ca -0.15 1.19 0.00 0.00 -0.03 0.00 0.00 54.58 55.59 2vll n ASN 17 Cb 0.50 -1.52 0.00 0.00 -0.61 0.00 0.00 39.78 38.15 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 1.18 0.98 3.37 7.41 0.00 0.04 -4.99 105.19 113.19 2vll n GLY 18 Ca 0.06 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.00 3.38 0.45 1.61 1.02 -0.63 -4.99 119.74 120.57 2vll s LYS 19 Ca 0.00 -0.68 -0.24 0.00 0.02 0.00 0.00 55.97 55.06 2vll s LYS 19 Cb 0.00 -2.63 -0.09 0.00 -0.52 0.00 0.00 37.83 34.59 2vll s LYS 19 CO 0.00 0.22 1.24 -1.13 -0.92 0.00 0.00 175.35 174.76 2vll n SER 20 N 3.51 2.34 -2.42 2.83 3.41 -1.26 -4.23 113.62 117.80 2vll n SER 20 Ca -0.18 1.06 -0.07 0.00 -0.26 0.00 0.00 58.87 59.42 2vll n SER 20 Cb 0.53 -1.49 0.02 0.00 -0.26 0.00 0.00 64.21 63.01 2vll n SER 20 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 2vll n ASN 21 N -0.03 -1.81 -4.21 4.04 2.85 0.16 -4.99 115.26 111.27 2vll n ASN 21 Ca 0.08 -2.28 -0.27 0.00 -0.11 0.00 0.00 54.58 52.00 2vll n ASN 21 Cb 0.41 3.02 -0.16 0.00 1.24 0.00 0.00 39.78 44.29 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 -3.56 1.88 -0.19 1.20 0.40 -1.26 -0.90 117.98 115.54 2vll s PHE 22 Ca 0.13 -0.39 -0.14 0.00 -0.60 0.00 0.00 56.93 55.92 2vll s PHE 22 Cb -0.04 -1.22 -0.04 0.00 0.51 0.00 0.00 43.02 42.23 2vll s PHE 22 CO 0.10 -0.06 0.33 -1.17 0.70 0.00 0.00 175.22 175.11 2vll s LEU 23 N -0.40 4.18 0.01 -0.37 2.96 0.77 -0.77 118.68 125.06 2vll s LEU 23 Ca 0.06 0.46 0.06 0.00 -0.22 0.00 0.00 54.13 54.48 2vll s LEU 23 Cb -0.09 -2.41 -0.03 0.00 0.50 0.00 0.00 46.19 44.16 2vll s LEU 23 CO -0.00 0.01 -0.16 0.20 -1.32 0.00 0.00 176.35 175.08 2vll s ASN 24 N 0.84 3.94 -0.18 3.68 0.01 0.15 -1.39 114.94 121.99 2vll s ASN 24 Ca 0.17 -0.33 -0.00 0.00 -0.71 0.00 0.00 52.86 51.98 2vll s ASN 24 Cb -0.14 -0.72 0.04 0.00 0.41 0.00 0.00 41.25 40.84 2vll s ASN 24 CO 0.06 0.28 -0.06 0.00 -1.51 0.00 0.00 177.10 175.87 2vll s TYR 26 N 1.57 3.22 -0.13 0.00 5.04 0.45 -0.89 117.35 126.60 2vll s TYR 26 Ca 0.00 0.05 -0.01 0.00 -2.44 0.00 0.00 57.07 54.66 2vll s TYR 26 Cb -0.16 -2.32 -0.02 0.00 0.35 0.00 0.00 41.96 39.81 2vll s TYR 26 CO -0.08 -0.13 -0.09 0.14 -1.34 0.00 0.00 175.55 174.05 2vll s VAL 27 N 1.52 3.44 0.15 3.14 -7.23 -0.17 -1.30 120.40 119.96 2vll s VAL 27 Ca 0.07 -0.53 -0.11 0.00 -1.81 0.00 0.00 61.98 59.61 2vll s VAL 27 Cb -0.15 -2.47 0.00 0.00 0.56 0.00 0.00 36.38 34.32 2vll s VAL 27 CO 0.08 0.52 0.31 -0.94 -0.31 0.00 0.00 175.10 174.76 2vll s SER 28 N 0.24 -0.01 -0.32 4.85 1.04 -0.79 -0.76 113.70 117.95 2vll s SER 28 Ca -0.06 -0.73 0.00 0.00 0.48 0.00 0.00 55.95 55.64 2vll s SER 28 Cb -0.15 0.44 0.00 0.00 0.10 0.00 0.00 66.02 66.41 2vll s SER 28 CO 0.04 -0.88 0.00 0.61 0.98 0.00 0.00 173.24 173.99 2vll n GLY 29 N -0.20 0.61 3.86 7.32 0.00 -0.33 0.01 105.19 116.46 2vll n GLY 29 Ca -0.10 -0.51 -0.23 0.00 0.00 0.00 0.00 46.02 45.18 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 -2.02 3.23 -0.28 1.61 -0.71 -1.14 -4.24 117.98 114.43 2vll s PHE 30 Ca 0.00 -0.05 -0.22 0.00 -1.04 0.00 0.00 56.93 55.62 2vll s PHE 30 Cb 0.00 -1.48 0.09 0.00 -1.21 0.00 0.00 43.02 40.42 2vll s PHE 30 CO 0.00 0.50 0.79 -1.58 -1.34 0.00 0.00 175.22 173.59 2vll s HIS 31 N -2.00 -0.79 0.66 3.49 2.46 -0.43 -0.56 115.29 118.12 2vll s HIS 31 Ca 0.33 1.78 -0.11 0.00 0.47 0.00 0.00 55.06 57.53 2vll s HIS 31 Cb -0.09 0.39 0.16 0.00 -0.13 0.00 0.00 32.58 32.91 2vll s HIS 31 CO 0.26 -0.38 0.67 -0.35 -2.47 0.00 0.00 174.74 172.47 2vll n PRO 32 N 3.09 -1.77 0.12 2.88 -0.04 -1.26 -0.29 135.00 137.73 2vll n PRO 32 Ca -0.16 -1.06 0.12 0.00 -0.04 0.00 0.00 63.50 62.37 2vll n PRO 32 Cb 0.56 -0.89 0.28 0.00 -0.04 0.00 0.00 33.50 33.41 2vll n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 2vll h SER 33 N -1.68 0.00 -2.64 3.54 4.64 -1.99 -3.45 113.55 111.97 2vll h SER 33 Ca -0.24 -0.04 -0.55 0.00 -0.47 0.00 0.00 61.79 60.49 2vll h SER 33 Cb 0.71 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.79 2vll h SER 33 CO 0.16 0.02 1.07 -1.81 -0.87 0.00 0.00 176.83 175.40 2vll s ASP 34 N -4.94 6.69 -0.02 4.97 -0.00 -1.26 -4.95 116.67 117.16 2vll s ASP 34 Ca 0.08 2.20 -0.14 0.00 -0.00 0.00 0.00 52.55 54.69 2vll s ASP 34 Cb 0.11 -2.53 0.02 0.00 -0.00 0.00 0.00 42.92 40.51 2vll s ASP 34 CO 0.65 -0.91 0.29 -0.51 -0.00 0.00 0.00 175.17 174.70 2vll s ILE 35 N 3.97 0.05 -0.14 0.77 2.07 -1.26 -4.61 121.20 122.05 2vll s ILE 35 Ca 0.72 -0.45 0.01 0.00 -1.41 0.00 0.00 60.65 59.51 2vll s ILE 35 Cb -0.32 -0.58 -0.00 0.00 0.13 0.00 0.00 42.46 41.68 2vll s ILE 35 CO 0.28 -0.25 -0.16 -1.61 -1.91 0.00 0.00 174.94 171.30 2vll s GLU 36 N -1.20 3.23 -0.06 3.50 2.02 -0.38 -5.00 118.70 120.82 2vll s GLU 36 Ca -0.12 -0.75 0.00 0.00 0.02 0.00 0.00 54.97 54.11 2vll s GLU 36 Cb -0.05 -2.58 0.02 0.00 0.10 0.00 0.00 34.13 31.62 2vll s GLU 36 CO 0.04 0.08 -0.03 0.08 0.02 0.00 0.00 175.26 175.44 2vll s VAL 37 N 0.65 0.56 0.07 2.63 1.01 -1.26 -0.64 120.40 123.42 2vll s VAL 37 Ca -0.08 -0.07 0.10 0.00 0.00 0.00 0.00 61.98 61.93 2vll s VAL 37 Cb -0.16 -0.62 -0.03 0.00 0.00 0.00 0.00 36.38 35.57 2vll s VAL 37 CO 0.02 0.26 -0.26 -1.81 0.00 0.00 0.00 175.10 173.31 2vll s ASP 38 N 1.37 3.19 -0.14 3.32 1.01 0.04 -4.98 116.67 120.48 2vll s ASP 38 Ca -0.04 -0.64 -0.07 0.00 0.71 0.00 0.00 52.55 52.51 2vll s ASP 38 Cb -0.13 -0.26 -0.04 0.00 1.01 0.00 0.00 42.92 43.49 2vll s ASP 38 CO -0.03 0.23 0.11 -0.76 0.21 0.00 0.00 175.17 174.93 2vll s LEU 39 N -1.52 4.14 -0.04 1.23 1.43 -1.26 -0.54 118.68 122.12 2vll s LEU 39 Ca 0.12 0.31 0.06 0.00 -1.03 0.00 0.00 54.13 53.59 2vll s LEU 39 Cb -0.10 -2.02 -0.02 0.00 0.03 0.00 0.00 46.19 44.08 2vll s LEU 39 CO 0.03 0.31 -0.22 -0.76 0.23 0.00 0.00 176.35 175.94 2vll s LEU 40 N -0.45 2.26 -0.21 1.79 1.43 0.46 -0.44 118.68 123.52 2vll s LEU 40 Ca 0.11 -0.40 -0.02 0.00 -1.03 0.00 0.00 54.13 52.79 2vll s LEU 40 Cb -0.12 -1.41 0.00 0.00 0.03 0.00 0.00 46.19 44.69 2vll s LEU 40 CO 0.02 0.31 -0.10 -0.75 0.23 0.00 0.00 176.35 176.06 2vll s LYS 41 N -0.54 3.24 -1.64 1.70 2.20 -0.03 -1.77 119.74 122.90 2vll s LYS 41 Ca 0.07 -0.70 -0.13 0.00 -0.36 0.00 0.00 55.97 54.85 2vll s LYS 41 Cb -0.11 -2.86 0.12 0.00 -1.51 0.00 0.00 37.83 33.47 2vll s LYS 41 CO 0.00 -0.20 0.65 0.09 -0.36 0.00 0.00 175.35 175.53 2vll n ASN 42 N 4.73 -2.31 0.00 1.43 3.02 0.76 -1.76 115.26 121.13 2vll n ASN 42 Ca -0.19 -1.04 0.00 0.00 -0.03 0.00 0.00 54.58 53.32 2vll n ASN 42 Cb 0.50 -2.71 0.00 0.00 -0.61 0.00 0.00 39.78 36.97 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 -1.59 2.16 3.82 7.41 0.00 -1.26 -5.03 105.19 110.69 2vll n GLY 43 Ca -0.04 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.65 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 -0.40 3.20 0.24 1.61 -1.05 -0.72 -4.99 118.70 116.59 2vll s GLU 44 Ca 0.00 -0.38 -0.30 0.00 -0.15 0.00 0.00 54.97 54.13 2vll s GLU 44 Cb 0.00 -2.96 -0.10 0.00 -0.44 0.00 0.00 34.13 30.63 2vll s GLU 44 CO 0.00 0.68 1.48 0.50 0.95 0.00 0.00 175.26 178.87 2vll s ARG 45 N -1.59 4.24 -0.07 -4.83 3.52 -1.26 -0.85 118.95 118.11 2vll s ARG 45 Ca 0.22 2.34 -0.27 0.00 -0.13 0.00 0.00 55.73 57.88 2vll s ARG 45 Cb -0.12 -3.11 -0.03 0.00 -1.56 0.00 0.00 34.95 30.13 2vll s ARG 45 CO 0.12 -0.48 0.88 0.42 -0.81 0.00 0.00 175.30 175.43 2vll s ILE 46 N 0.21 4.91 0.08 4.11 1.01 0.42 -4.83 121.20 127.11 2vll s ILE 46 Ca 0.62 1.80 -0.11 0.00 0.00 0.00 0.00 60.65 62.95 2vll s ILE 46 Cb -0.43 -4.20 -0.24 0.00 0.01 0.00 0.00 42.46 37.60 2vll s ILE 46 CO 0.41 0.14 1.19 1.05 0.00 0.00 0.00 174.94 177.73 2vll h GLU 47 N 6.93 0.59 -3.39 2.79 4.11 -1.93 -3.40 114.58 120.28 2vll h GLU 47 Ca -0.37 -0.70 -0.77 0.00 0.07 0.00 0.00 59.36 57.59 2vll h GLU 47 Cb 1.18 0.21 -0.20 0.00 0.50 0.00 0.00 28.75 30.45 2vll h GLU 47 CO 0.78 1.29 1.53 1.17 0.07 0.00 0.00 179.01 183.86 2vll n LYS 48 N -3.79 3.89 -4.48 1.06 0.00 -1.26 -4.96 118.16 108.61 2vll n LYS 48 Ca -0.11 -3.91 -0.33 0.00 0.00 0.00 0.00 58.31 53.96 2vll n LYS 48 Cb 0.91 -2.79 -0.16 0.00 0.00 0.00 0.00 35.03 33.00 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 -0.63 2.40 0.38 3.15 1.01 -1.26 -4.64 120.40 120.81 2vll s VAL 49 Ca 0.37 -0.85 0.08 0.00 0.00 0.00 0.00 61.98 61.57 2vll s VAL 49 Cb 0.07 -2.00 -0.02 0.00 0.00 0.00 0.00 36.38 34.43 2vll s VAL 49 CO 0.03 0.53 0.39 -1.61 0.00 0.00 0.00 175.10 174.44 2vll s GLU 50 N 0.92 2.72 0.05 2.72 2.02 -0.23 -4.91 118.70 122.00 2vll s GLU 50 Ca -0.04 -1.34 -0.03 0.00 0.02 0.00 0.00 54.97 53.58 2vll s GLU 50 Cb -0.15 -2.53 -0.03 0.00 0.10 0.00 0.00 34.13 31.53 2vll s GLU 50 CO -0.03 -0.07 0.03 -3.38 0.02 0.00 0.00 175.26 171.83 2vll s HIS 51 N -2.36 0.38 0.97 1.61 -3.43 -1.26 -0.57 115.29 110.63 2vll s HIS 51 Ca 0.46 -0.85 -0.12 0.00 -0.80 0.00 0.00 55.06 53.75 2vll s HIS 51 Cb -0.06 -0.28 0.17 0.00 -1.43 0.00 0.00 32.58 30.98 2vll s HIS 51 CO 0.29 -0.39 1.11 -1.54 -2.00 0.00 0.00 174.74 172.21 2vll s SER 52 N -2.64 2.93 0.10 7.38 1.04 0.10 -4.98 113.70 117.62 2vll s SER 52 Ca 0.03 1.14 -0.30 0.00 0.48 0.00 0.00 55.95 57.29 2vll s SER 52 Cb 0.04 -1.78 -0.06 0.00 0.10 0.00 0.00 66.02 64.32 2vll s SER 52 CO -0.08 -2.94 1.02 -1.81 0.98 0.00 0.00 173.24 170.41 2vll s ASP 53 N -3.62 7.37 -0.06 7.02 1.01 -1.26 -4.74 116.67 122.38 2vll s ASP 53 Ca 0.65 1.86 -0.36 0.00 0.71 0.00 0.00 52.55 55.41 2vll s ASP 53 Cb -0.17 -2.59 -0.14 0.00 1.01 0.00 0.00 42.92 41.03 2vll s ASP 53 CO 0.56 -0.18 1.70 -0.11 0.21 0.00 0.00 175.17 177.35 2vll n LEU 54 N 3.02 2.82 -4.32 1.23 7.94 -1.26 -4.94 117.00 121.49 2vll n LEU 54 Ca 0.04 1.04 -0.21 0.00 -1.11 0.00 0.00 56.01 55.78 2vll n LEU 54 Cb 0.48 -1.29 -0.08 0.00 0.53 0.00 0.00 43.42 43.06 2vll n LEU 54 CO 0.52 -0.35 -0.12 -0.55 -1.11 0.00 0.00 177.39 175.78 2vll s SER 55 N 2.77 1.88 0.13 1.96 0.15 -1.21 -5.04 113.70 114.35 2vll s SER 55 Ca 0.90 -1.75 -0.11 0.00 0.70 0.00 0.00 55.95 55.69 2vll s SER 55 Cb -0.83 0.56 0.00 0.00 -1.71 0.00 0.00 66.02 64.04 2vll s SER 55 CO 0.52 -1.05 0.28 0.72 1.20 0.00 0.00 173.24 174.92 2vll s PHE 56 N -3.40 0.17 0.65 3.44 -0.12 -1.26 -1.37 117.98 116.09 2vll s PHE 56 Ca 0.38 -0.55 -0.02 0.00 -0.05 0.00 0.00 56.93 56.68 2vll s PHE 56 Cb 0.02 0.03 0.07 0.00 -0.63 0.00 0.00 43.02 42.50 2vll s PHE 56 CO 0.26 -0.67 0.91 -1.12 -0.05 0.00 0.00 175.22 174.55 2vll s SER 57 N -2.90 4.86 0.56 1.98 0.01 0.56 -4.91 113.70 113.87 2vll s SER 57 Ca 0.10 0.06 0.27 0.00 1.31 0.00 0.00 55.95 57.69 2vll s SER 57 Cb 0.03 -0.74 1.48 0.00 0.21 0.00 0.00 66.02 67.00 2vll s SER 57 CO -0.06 -1.49 1.99 0.11 0.41 0.00 0.00 173.24 174.20 2vll h LYS 58 N -0.32 0.00 -0.22 12.44 6.56 -2.02 0.12 116.57 133.12 2vll h LYS 58 Ca -0.42 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.17 2vll h LYS 58 Cb 1.29 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.95 2vll h LYS 58 CO 0.52 0.00 0.00 -0.40 -2.06 0.00 0.00 179.45 177.51 2vll n ASP 59 N -4.07 1.59 0.00 0.86 5.75 -1.26 -4.91 116.55 114.52 2vll n ASP 59 Ca 0.08 -1.82 0.00 0.00 -0.01 0.00 0.00 54.79 53.04 2vll n ASP 59 Cb 0.57 -0.15 0.00 0.00 -1.03 0.00 0.00 41.12 40.51 2vll n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 2vll n TRP 60 N 0.31 0.00 -2.54 2.11 7.02 0.41 -5.02 117.44 119.73 2vll n TRP 60 Ca 0.14 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.27 2vll n TRP 60 Cb 0.29 0.00 -0.04 0.00 -2.42 0.00 0.00 31.31 29.14 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 -3.38 6.51 0.41 -0.99 1.04 -1.26 -4.63 113.70 111.40 2vll s SER 61 Ca 0.00 1.98 -0.10 0.00 0.48 0.00 0.00 55.95 58.31 2vll s SER 61 Cb 0.00 -2.57 -0.06 0.00 0.10 0.00 0.00 66.02 63.49 2vll s SER 61 CO 0.00 -0.67 0.77 -0.36 0.98 0.00 0.00 173.24 173.96 2vll s PHE 62 N -1.85 3.48 -0.01 5.02 0.08 0.27 -0.32 117.98 124.66 2vll s PHE 62 Ca 0.63 1.01 -0.04 0.00 0.12 0.00 0.00 56.93 58.65 2vll s PHE 62 Cb -0.19 -2.42 -0.00 0.00 -0.57 0.00 0.00 43.02 39.84 2vll s PHE 62 CO 0.23 -0.13 0.08 1.52 -0.10 0.00 0.00 175.22 176.82 2vll s TYR 63 N -2.42 0.05 -0.01 0.36 1.13 -0.47 -1.19 117.35 114.80 2vll s TYR 63 Ca 0.51 -0.11 -0.02 0.00 -1.41 0.00 0.00 57.07 56.04 2vll s TYR 63 Cb -0.10 -0.06 0.00 0.00 -1.10 0.00 0.00 41.96 40.70 2vll s TYR 63 CO 0.33 -0.18 0.05 -0.51 -2.51 0.00 0.00 175.55 172.73 2vll s LEU 64 N -0.90 1.84 -0.24 -3.49 1.43 0.06 -3.28 118.68 114.10 2vll s LEU 64 Ca -0.10 -0.02 -0.06 0.00 -1.03 0.00 0.00 54.13 52.92 2vll s LEU 64 Cb -0.06 0.22 -0.02 0.00 0.03 0.00 0.00 46.19 46.36 2vll s LEU 64 CO 0.00 -0.10 0.04 -0.22 0.23 0.00 0.00 176.35 176.30 2vll s LEU 65 N -0.35 3.29 -0.09 1.79 2.96 -1.26 -1.00 118.68 124.01 2vll s LEU 65 Ca -0.04 -0.27 -0.07 0.00 -0.22 0.00 0.00 54.13 53.53 2vll s LEU 65 Cb -0.03 -1.87 -0.04 0.00 0.50 0.00 0.00 46.19 44.75 2vll s LEU 65 CO 0.00 -0.03 0.17 -0.31 -1.32 0.00 0.00 176.35 174.85 2vll s TYR 66 N 1.58 3.60 0.05 5.38 1.51 -0.07 0.01 117.35 129.41 2vll s TYR 66 Ca 0.06 0.54 -0.23 0.00 -1.01 0.00 0.00 57.07 56.44 2vll s TYR 66 Cb -0.15 -1.95 0.05 0.00 -0.11 0.00 0.00 41.96 39.80 2vll s TYR 66 CO 0.02 0.72 0.53 1.52 -1.11 0.00 0.00 175.55 177.22 2vll s TYR 67 N -1.08 -0.43 -0.06 2.71 1.13 0.26 -0.49 117.35 119.39 2vll s TYR 67 Ca 0.17 0.47 -0.18 0.00 -1.41 0.00 0.00 57.07 56.12 2vll s TYR 67 Cb -0.12 0.36 0.04 0.00 -1.10 0.00 0.00 41.96 41.13 2vll s TYR 67 CO 0.07 -0.66 0.42 -0.08 -2.51 0.00 0.00 175.55 172.79 2vll s THR 68 N -2.54 0.03 0.30 -3.49 -1.32 -0.49 -1.06 115.64 107.07 2vll s THR 68 Ca -0.05 -0.25 -0.29 0.00 -1.21 0.00 0.00 61.69 59.89 2vll s THR 68 Cb -0.01 -0.69 -0.10 0.00 -1.51 0.00 0.00 72.50 70.20 2vll s THR 68 CO -0.02 -0.14 1.33 -1.61 -2.21 0.00 0.00 174.62 171.97 2vll s GLU 69 N -0.85 4.35 0.12 7.08 2.02 -1.26 -0.16 118.70 129.99 2vll s GLU 69 Ca -0.09 2.21 -0.18 0.00 0.02 0.00 0.00 54.97 56.93 2vll s GLU 69 Cb -0.04 -3.09 0.04 0.00 0.10 0.00 0.00 34.13 31.14 2vll s GLU 69 CO 0.04 -0.23 0.44 -0.59 0.02 0.00 0.00 175.26 174.94 2vll s PHE 70 N -0.81 -0.27 -0.31 1.61 -0.71 -0.08 -4.82 117.98 112.59 2vll s PHE 70 Ca 0.52 0.01 0.01 0.00 -1.04 0.00 0.00 56.93 56.42 2vll s PHE 70 Cb -0.40 0.30 0.07 0.00 -1.21 0.00 0.00 43.02 41.78 2vll s PHE 70 CO 0.50 -0.71 -0.00 0.99 -1.34 0.00 0.00 175.22 174.66 2vll s THR 71 N -3.60 2.65 0.66 -4.49 2.01 -1.26 -0.66 115.64 110.95 2vll s THR 71 Ca 0.01 -1.71 -0.17 0.00 0.31 0.00 0.00 61.69 60.13 2vll s THR 71 Cb 0.01 -2.64 -0.00 0.00 0.01 0.00 0.00 72.50 69.88 2vll s THR 71 CO -0.11 -0.24 1.27 -2.16 -0.69 0.00 0.00 174.62 172.69 2vll s PRO 72 N 1.13 2.48 0.39 4.92 0.04 -1.26 -4.74 135.00 137.96 2vll s PRO 72 Ca -0.02 1.98 0.04 0.00 0.04 0.00 0.00 61.00 63.04 2vll s PRO 72 Cb -0.20 -1.85 -0.03 0.00 0.04 0.00 0.00 34.50 32.46 2vll s PRO 72 CO -0.04 -1.63 0.11 0.95 0.04 0.00 0.00 177.00 176.43 2vll s THR 73 N -1.54 0.74 0.26 1.26 -4.23 -1.26 -0.78 115.64 110.09 2vll s THR 73 Ca 0.80 -2.00 -0.04 0.00 -1.18 0.00 0.00 61.69 59.28 2vll s THR 73 Cb -0.35 -2.44 0.18 0.00 1.34 0.00 0.00 72.50 71.23 2vll s THR 73 CO 0.40 0.00 1.84 -0.08 -0.54 0.00 0.00 174.62 176.25 2vll h GLU 74 N 1.85 1.02 0.00 3.99 4.22 -1.97 -3.37 114.58 120.32 2vll h GLU 74 Ca -0.37 -0.16 -0.35 0.00 0.08 0.00 0.00 59.36 58.56 2vll h GLU 74 Cb 1.27 -0.18 -0.06 0.00 0.50 0.00 0.00 28.75 30.28 2vll h GLU 74 CO 0.60 0.82 -2.19 0.36 -2.18 0.00 0.00 179.01 176.42 2vll n LYS 75 N -4.30 0.67 -2.15 1.92 2.85 -1.26 -4.95 118.16 110.94 2vll n LYS 75 Ca 0.06 0.08 -0.42 0.00 -1.05 0.00 0.00 58.31 56.99 2vll n LYS 75 Cb 0.17 -1.60 -0.03 0.00 -0.65 0.00 0.00 35.03 32.92 2vll n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 2vll s ASP 76 N -5.67 6.82 -0.11 -5.58 1.01 -1.26 -5.00 116.67 106.88 2vll s ASP 76 Ca -0.09 2.43 -0.04 0.00 0.71 0.00 0.00 52.55 55.57 2vll s ASP 76 Cb 0.07 -2.60 -0.04 0.00 1.01 0.00 0.00 42.92 41.36 2vll s ASP 76 CO 0.83 -0.61 0.04 -1.61 0.21 0.00 0.00 175.17 174.03 2vll s GLU 77 N 0.28 3.22 0.10 8.23 2.02 -1.26 -4.76 118.70 126.53 2vll s GLU 77 Ca 0.60 -0.33 0.09 0.00 0.02 0.00 0.00 54.97 55.35 2vll s GLU 77 Cb -0.38 -2.94 -0.03 0.00 0.10 0.00 0.00 34.13 30.87 2vll s GLU 77 CO 0.36 0.67 -0.22 0.71 0.02 0.00 0.00 175.26 176.80 2vll s TYR 78 N -0.78 1.90 0.16 1.61 2.02 -1.26 -0.17 117.35 120.83 2vll s TYR 78 Ca 0.12 -0.41 -0.12 0.00 -0.37 0.00 0.00 57.07 56.30 2vll s TYR 78 Cb -0.12 -1.05 0.01 0.00 -0.40 0.00 0.00 41.96 40.40 2vll s TYR 78 CO 0.03 0.22 0.34 0.00 -1.57 0.00 0.00 175.55 174.57 2vll s ALA 79 N -1.11 -0.36 -0.06 3.71 0.00 -0.73 0.09 121.76 123.30 2vll s ALA 79 Ca 0.08 -0.60 0.05 0.00 0.00 0.00 0.00 51.96 51.49 2vll s ALA 79 Cb -0.10 0.79 -0.02 0.00 0.00 0.00 0.00 23.12 23.79 2vll s ALA 79 CO 0.04 -0.66 -0.21 0.00 0.00 0.00 0.00 175.76 174.93 2vll s ARG 81 N -0.27 2.61 -0.07 0.00 3.52 0.29 -0.76 118.95 124.27 2vll s ARG 81 Ca 0.00 -0.71 0.04 0.00 -0.13 0.00 0.00 55.73 54.94 2vll s ARG 81 Cb -0.13 -2.35 -0.00 0.00 -1.56 0.00 0.00 34.95 30.91 2vll s ARG 81 CO 0.03 -0.24 -0.21 0.08 -0.81 0.00 0.00 175.30 174.15 2vll s VAL 82 N 1.39 1.75 0.10 7.11 1.01 -0.02 -0.78 120.40 130.96 2vll s VAL 82 Ca 0.05 -0.87 0.08 0.00 0.00 0.00 0.00 61.98 61.24 2vll s VAL 82 Cb -0.13 -1.51 -0.03 0.00 0.00 0.00 0.00 36.38 34.70 2vll s VAL 82 CO -0.12 0.49 -0.21 0.21 0.00 0.00 0.00 175.10 175.48 2vll s ASN 83 N 0.18 2.55 0.05 3.32 3.84 0.18 -0.32 114.94 124.75 2vll s ASN 83 Ca -0.10 -0.68 -0.27 0.00 0.21 0.00 0.00 52.86 52.02 2vll s ASN 83 Cb -0.15 -0.15 0.09 0.00 -0.55 0.00 0.00 41.25 40.49 2vll s ASN 83 CO 0.05 0.07 0.74 -2.28 -2.79 0.00 0.00 177.10 172.89 2vll s HIS 84 N -1.13 -0.48 0.55 0.43 5.65 -1.26 -1.24 115.29 117.80 2vll s HIS 84 Ca 0.07 0.43 0.26 0.00 0.25 0.00 0.00 55.06 56.06 2vll s HIS 84 Cb -0.10 0.52 1.45 0.00 -1.18 0.00 0.00 32.58 33.28 2vll s HIS 84 CO 0.04 -0.67 2.02 -0.39 -0.65 0.00 0.00 174.74 175.09 2vll h VAL 85 N 2.19 0.66 0.00 0.89 -1.51 -1.94 0.23 116.25 116.76 2vll h VAL 85 Ca -0.28 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.19 2vll h VAL 85 Cb 1.25 0.77 0.00 0.00 -2.13 0.00 0.00 31.29 31.18 2vll h VAL 85 CO 0.35 0.00 0.00 0.35 -1.23 0.00 0.00 177.57 177.04 2vll n THR 86 N -4.19 0.06 -4.61 7.19 -2.24 -1.26 -4.77 114.28 104.46 2vll n THR 86 Ca 0.07 0.01 -0.33 0.00 -2.27 0.00 0.00 64.05 61.53 2vll n THR 86 Cb 0.51 -0.53 -0.13 0.00 -2.10 0.00 0.00 70.33 68.07 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 -2.74 2.97 0.21 3.22 1.43 0.07 -5.00 118.68 118.84 2vll s LEU 87 Ca 0.22 -0.22 0.10 0.00 -1.03 0.00 0.00 54.13 53.20 2vll s LEU 87 Cb 0.19 -1.69 0.11 0.00 0.03 0.00 0.00 46.19 44.84 2vll s LEU 87 CO 0.47 0.19 1.47 0.77 0.23 0.00 0.00 176.35 179.47 2vll h SER 88 N 6.57 0.00 -5.20 2.29 4.64 -1.86 -3.42 113.55 116.57 2vll h SER 88 Ca -0.30 0.00 -0.12 0.00 -0.47 0.00 0.00 61.79 60.90 2vll h SER 88 Cb 1.20 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.14 2vll h SER 88 CO 0.58 0.76 -0.60 0.00 -0.87 0.00 0.00 176.83 176.70 2vll s GLN 89 N -3.18 0.64 0.37 4.77 -2.07 -1.26 -5.12 119.66 113.80 2vll s GLN 89 Ca 0.00 -1.09 -0.27 0.00 -1.82 0.00 0.00 55.36 52.18 2vll s GLN 89 Cb 0.11 0.23 -0.12 0.00 -1.09 0.00 0.00 33.01 32.15 2vll s GLN 89 CO 0.78 -0.14 1.17 -2.30 -1.32 0.00 0.00 175.29 173.48 2vll n PRO 90 N 0.22 1.76 -3.76 9.60 -0.02 -1.26 -4.93 135.00 136.60 2vll n PRO 90 Ca -0.15 0.62 -0.36 0.00 -2.02 0.00 0.00 63.50 61.59 2vll n PRO 90 Cb 0.61 -2.18 -0.10 0.00 -0.02 0.00 0.00 33.50 31.80 2vll n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 2vll s LYS 91 N -1.92 3.95 -0.21 -0.52 2.47 0.56 -4.89 119.74 119.19 2vll s LYS 91 Ca 0.59 -0.33 -0.06 0.00 -1.56 0.00 0.00 55.97 54.60 2vll s LYS 91 Cb -0.58 -3.43 -0.03 0.00 -1.46 0.00 0.00 37.83 32.33 2vll s LYS 91 CO 0.60 0.04 0.04 0.42 0.16 0.00 0.00 175.35 176.60 2vll s ILE 92 N 1.08 4.26 -0.17 5.43 1.01 -1.26 -0.84 121.20 130.70 2vll s ILE 92 Ca 0.06 -0.21 0.00 0.00 0.00 0.00 0.00 60.65 60.51 2vll s ILE 92 Cb -0.14 -2.94 0.01 0.00 0.01 0.00 0.00 42.46 39.39 2vll s ILE 92 CO 0.04 0.41 -0.16 -0.69 0.00 0.00 0.00 174.94 174.53 2vll s VAL 93 N 1.05 2.47 0.30 2.92 1.01 0.06 -4.97 120.40 123.24 2vll s VAL 93 Ca 0.03 -0.82 -0.26 0.00 0.00 0.00 0.00 61.98 60.94 2vll s VAL 93 Cb -0.14 -2.05 -0.10 0.00 0.00 0.00 0.00 36.38 34.09 2vll s VAL 93 CO 0.02 0.51 0.91 -0.54 0.00 0.00 0.00 175.10 176.01 2vll s LYS 94 N 1.07 4.57 0.02 2.72 1.02 -1.26 -0.24 119.74 127.63 2vll s LYS 94 Ca -0.00 1.28 -0.30 0.00 0.02 0.00 0.00 55.97 56.96 2vll s LYS 94 Cb -0.14 -2.87 -0.05 0.00 -0.52 0.00 0.00 37.83 34.24 2vll s LYS 94 CO -0.05 0.33 1.23 -0.46 -0.92 0.00 0.00 175.35 175.48 2vll s TRP 95 N -1.55 3.27 -0.23 3.18 -0.00 0.11 -4.88 118.94 118.85 2vll s TRP 95 Ca 0.48 1.19 0.02 0.00 -0.00 0.00 0.00 56.10 57.79 2vll s TRP 95 Cb -0.19 -3.46 0.05 0.00 -0.00 0.00 0.00 33.47 29.86 2vll s TRP 95 CO 0.24 -1.49 -0.12 0.34 -0.00 0.00 0.00 176.95 175.92 2vll s ASP 96 N 1.32 3.86 0.00 5.86 -1.08 -1.26 -4.73 116.67 120.64 2vll s ASP 96 Ca 0.59 -1.10 0.02 0.00 -0.52 0.00 0.00 52.55 51.53 2vll s ASP 96 Cb -0.28 -1.40 0.10 0.00 -1.46 0.00 0.00 42.92 39.88 2vll s ASP 96 CO 0.26 -0.15 0.37 -2.11 0.52 0.00 0.00 175.17 174.06 2vll n ARG 97 N 4.56 0.16 -2.29 4.34 1.85 -1.26 -1.05 116.66 122.98 2vll n ARG 97 Ca -0.15 0.00 -0.16 0.00 -1.00 0.00 0.00 57.85 56.54 2vll n ARG 97 Cb 0.45 -1.16 0.03 0.00 -1.05 0.00 0.00 32.46 30.72 2vll n ARG 97 CO 0.00 0.00 0.00 -0.40 -0.01 0.00 0.00 177.63 177.22 2vll n ASP 98 N -0.66 3.84 0.00 2.89 5.75 -1.26 -4.70 116.55 122.40 2vll n ASP 98 Ca 0.01 -3.19 0.00 0.00 -0.01 0.00 0.00 54.79 51.60 2vll n ASP 98 Cb 0.01 -0.39 0.00 0.00 -1.03 0.00 0.00 41.12 39.71 2vll n ASP 98 CO 0.00 0.00 0.00 0.23 -0.11 0.00 0.00 177.20 177.32