#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1mil n SER 2 N 0.00 3.53 0.00 1.61 3.41 -1.26 -4.11 113.62 116.80 1mil n SER 2 Ca 0.00 -2.20 0.00 0.00 -0.26 0.00 0.00 58.87 56.41 1mil n SER 2 Cb 0.00 -0.90 0.00 0.00 -0.26 0.00 0.00 64.21 63.05 1mil n SER 2 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1mil n GLN 3 N 4.18 0.00 -0.32 4.33 0.00 -1.26 -4.99 117.38 119.32 1mil n GLN 3 Ca 0.31 0.00 0.25 0.00 0.00 0.00 0.00 57.00 57.57 1mil n GLN 3 Cb 0.14 0.00 0.47 0.00 0.00 0.00 0.00 30.24 30.85 1mil n GLN 3 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.06 176.95 1mil n LEU 4 N 0.00 0.18 -3.25 2.61 7.94 -1.26 -2.34 117.00 120.89 1mil n LEU 4 Ca 0.00 1.61 -0.33 0.00 -1.11 0.00 0.00 56.01 56.19 1mil n LEU 4 Cb 0.00 -0.72 -0.03 0.00 0.53 0.00 0.00 43.42 43.20 1mil n LEU 4 CO 0.00 -1.75 3.03 0.54 -1.11 0.00 0.00 177.39 178.10 1mil n ARG 5 N -5.27 3.13 0.00 1.96 5.12 -1.26 -2.16 116.66 118.17 1mil n ARG 5 Ca 0.32 -1.93 0.00 0.00 -1.93 0.00 0.00 57.85 54.31 1mil n ARG 5 Cb 1.07 -2.67 0.00 0.00 -1.16 0.00 0.00 32.46 29.71 1mil n ARG 5 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1mil n GLY 6 N 3.63 0.07 3.69 -0.13 0.00 -0.99 -4.07 105.19 107.40 1mil n GLY 6 Ca 0.67 -0.04 -0.57 0.00 0.00 0.00 0.00 46.02 46.08 1mil n GLY 6 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1mil n GLU 7 N -0.65 1.17 -0.41 1.61 -0.58 -0.92 -4.85 120.64 116.01 1mil n GLU 7 Ca 0.00 0.43 0.36 0.00 -0.42 0.00 0.00 57.16 57.53 1mil n GLU 7 Cb 0.00 -2.11 0.69 0.00 -0.57 0.00 0.00 31.44 29.45 1mil n GLU 7 CO 0.00 0.00 0.00 -1.00 -0.48 0.00 0.00 177.13 175.65 1mil h PRO 8 N 6.86 0.10 -0.00 3.49 0.13 -1.98 0.49 132.00 141.08 1mil h PRO 8 Ca -0.47 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 1mil h PRO 8 Cb 1.32 -0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.43 1mil h PRO 8 CO 0.93 0.06 -0.34 -2.67 -0.23 0.00 0.00 178.00 175.76 1mil n TRP 9 N -4.33 0.00 -3.32 1.56 4.27 -1.26 -0.18 117.44 114.18 1mil n TRP 9 Ca 0.31 0.00 -0.42 0.00 -3.89 0.00 0.00 57.50 53.50 1mil n TRP 9 Cb 1.33 -0.21 -0.09 0.00 -1.36 0.00 0.00 31.31 30.99 1mil n TRP 9 CO 0.00 0.00 0.00 0.12 -2.29 0.00 0.00 177.69 175.52 1mil s PHE 10 N -2.75 3.18 -0.37 -2.67 2.19 0.17 -1.99 117.98 115.74 1mil s PHE 10 Ca 0.18 -0.05 0.04 0.00 0.33 0.00 0.00 56.93 57.43 1mil s PHE 10 Cb 0.18 -2.84 0.55 0.00 -1.31 0.00 0.00 43.02 39.61 1mil s PHE 10 CO 0.60 -0.56 1.73 0.72 1.83 0.00 0.00 175.22 179.54 1mil n HIS 11 N 5.59 2.44 -4.51 10.12 8.25 -0.34 -4.80 115.22 131.98 1mil n HIS 11 Ca -0.07 -1.51 0.00 0.00 -0.26 0.00 0.00 57.72 55.88 1mil n HIS 11 Cb 0.49 -0.79 0.00 0.00 1.12 0.00 0.00 29.99 30.81 1mil n HIS 11 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1mil n GLY 12 N -0.73 1.00 3.22 -1.41 0.00 -1.26 -3.69 105.19 102.32 1mil n GLY 12 Ca 0.47 -0.65 -0.39 0.00 0.00 0.00 0.00 46.02 45.44 1mil n GLY 12 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1mil n LYS 13 N 0.00 2.02 -3.15 1.61 5.02 -1.26 -2.45 118.16 119.95 1mil n LYS 13 Ca 0.00 -2.36 -0.39 0.00 -2.02 0.00 0.00 58.31 53.54 1mil n LYS 13 Cb 0.00 -3.28 -0.06 0.00 -0.02 0.00 0.00 35.03 31.67 1mil n LYS 13 CO 0.00 0.00 0.00 -1.17 -0.52 0.00 0.00 177.40 175.71 1mil s LEU 14 N 4.35 4.44 0.68 -0.35 2.96 -1.24 -4.91 118.68 124.61 1mil s LEU 14 Ca 0.58 1.25 -0.16 0.00 -0.22 0.00 0.00 54.13 55.58 1mil s LEU 14 Cb 0.09 -3.00 0.01 0.00 0.50 0.00 0.00 46.19 43.78 1mil s LEU 14 CO 0.08 0.10 1.17 -0.55 -1.32 0.00 0.00 176.35 175.83 1mil s SER 15 N -0.27 4.72 0.11 3.68 0.15 -1.26 -4.69 113.70 116.14 1mil s SER 15 Ca 0.33 2.24 -0.24 0.00 0.70 0.00 0.00 55.95 58.98 1mil s SER 15 Cb -0.19 -2.58 -0.07 0.00 -1.71 0.00 0.00 66.02 61.47 1mil s SER 15 CO 0.19 -1.90 1.68 -0.09 1.20 0.00 0.00 173.24 174.32 1mil h ARG 16 N 0.08 -0.22 -0.47 5.44 2.43 -1.98 -2.33 114.38 117.34 1mil h ARG 16 Ca -0.48 0.01 -0.10 0.00 -0.81 0.00 0.00 59.98 58.61 1mil h ARG 16 Cb 1.28 0.05 -0.02 0.00 -0.42 0.00 0.00 29.97 30.86 1mil h ARG 16 CO 0.52 -0.14 -0.10 0.00 -1.51 0.00 0.00 179.97 178.74 1mil h ARG 17 N -0.23 0.84 0.54 0.20 3.08 -2.00 -3.04 114.38 113.77 1mil h ARG 17 Ca 0.05 -0.28 -0.03 0.00 0.07 0.00 0.00 59.98 59.79 1mil h ARG 17 Cb 0.29 -0.07 0.01 0.00 0.08 0.00 0.00 29.97 30.27 1mil h ARG 17 CO -0.14 0.91 -0.26 0.93 -1.07 0.00 0.00 179.97 180.34 1mil h GLU 18 N 0.76 -0.70 -1.43 0.04 5.08 -1.94 -2.66 114.58 113.73 1mil h GLU 18 Ca 0.13 0.05 0.43 0.00 -1.00 0.00 0.00 59.36 58.96 1mil h GLU 18 Cb 0.60 0.16 -0.09 0.00 0.50 0.00 0.00 28.75 29.92 1mil h GLU 18 CO 0.04 -0.43 0.98 0.00 -1.00 0.00 0.00 179.01 178.60 1mil h ALA 19 N -0.39 3.07 0.00 3.43 0.00 -1.37 1.34 119.26 125.34 1mil h ALA 19 Ca -0.07 0.02 -0.03 0.00 0.00 0.00 0.00 54.91 54.83 1mil h ALA 19 Cb 0.59 0.14 -0.00 0.00 0.00 0.00 0.00 17.79 18.52 1mil h ALA 19 CO 0.12 -1.59 -0.12 0.93 0.00 0.00 0.00 179.25 178.59 1mil h GLU 20 N 0.08 0.00 -0.65 0.00 5.08 -1.37 -3.05 114.58 114.67 1mil h GLU 20 Ca 0.76 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 59.12 1mil h GLU 20 Cb 2.69 0.00 0.00 0.00 0.50 0.00 0.00 28.75 31.94 1mil h GLU 20 CO -0.19 0.12 0.00 0.00 -1.00 0.00 0.00 179.01 177.94 1mil n ALA 21 N -2.13 2.87 -0.10 3.43 0.00 0.46 -3.44 120.51 121.60 1mil n ALA 21 Ca 0.03 -0.71 0.00 0.00 0.00 0.00 0.00 53.44 52.76 1mil n ALA 21 Cb 0.56 -1.03 0.00 0.00 0.00 0.00 0.00 19.45 18.99 1mil n ALA 21 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1mil n LEU 22 N 0.31 0.54 -4.71 0.00 4.32 -1.15 -5.00 117.00 111.31 1mil n LEU 22 Ca 0.11 -0.69 -0.37 0.00 -0.02 0.00 0.00 56.01 55.04 1mil n LEU 22 Cb 0.52 0.00 -0.07 0.00 -1.62 0.00 0.00 43.42 42.25 1mil n LEU 22 CO 0.11 0.14 0.03 -0.76 -1.22 0.00 0.00 177.39 175.69 1mil s LEU 23 N -0.59 4.23 -0.08 2.23 1.43 -1.22 -4.96 118.68 119.71 1mil s LEU 23 Ca 0.00 0.54 -0.02 0.00 -1.03 0.00 0.00 54.13 53.62 1mil s LEU 23 Cb 0.00 -2.44 -0.04 0.00 0.03 0.00 0.00 46.19 43.74 1mil s LEU 23 CO 0.00 0.05 -0.09 1.67 0.23 0.00 0.00 176.35 178.21 1mil n GLN 24 N 3.78 0.18 -4.35 1.70 7.27 -1.26 -5.05 117.38 119.66 1mil n GLN 24 Ca -0.11 0.06 -0.29 0.00 0.07 0.00 0.00 57.00 56.74 1mil n GLN 24 Cb 0.52 -0.93 -0.12 0.00 2.41 0.00 0.00 30.24 32.11 1mil n GLN 24 CO 0.00 0.00 0.00 -0.51 0.07 0.00 0.00 177.06 176.62 1mil s LEU 25 N -6.04 2.55 0.72 1.69 1.43 -1.26 -5.09 118.68 112.67 1mil s LEU 25 Ca -0.11 -0.63 -0.16 0.00 -1.03 0.00 0.00 54.13 52.20 1mil s LEU 25 Cb 0.04 -1.42 -0.01 0.00 0.03 0.00 0.00 46.19 44.82 1mil s LEU 25 CO 0.16 0.18 0.79 0.59 0.23 0.00 0.00 176.35 178.30 1mil n ASN 26 N 0.86 -0.20 0.00 2.29 3.02 -1.26 -1.78 115.26 118.19 1mil n ASN 26 Ca -0.16 0.64 0.00 0.00 -0.03 0.00 0.00 54.58 55.02 1mil n ASN 26 Cb 0.53 -1.33 0.00 0.00 -0.61 0.00 0.00 39.78 38.37 1mil n ASN 26 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1mil n GLY 27 N 1.32 0.93 3.68 7.41 0.00 0.12 -4.91 105.19 113.73 1mil n GLY 27 Ca 0.12 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.71 1mil n GLY 27 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1mil s ASP 28 N -2.90 7.07 0.14 1.61 1.01 -0.73 -2.14 116.67 120.73 1mil s ASP 28 Ca 0.00 1.68 0.03 0.00 0.71 0.00 0.00 52.55 54.97 1mil s ASP 28 Cb 0.00 -2.55 -0.04 0.00 1.01 0.00 0.00 42.92 41.33 1mil s ASP 28 CO 0.00 -0.61 -0.07 0.72 0.21 0.00 0.00 175.17 175.42 1mil s PHE 29 N 2.59 1.18 -0.26 4.23 -0.71 -0.99 -1.98 117.98 122.03 1mil s PHE 29 Ca 0.53 -0.84 -0.26 0.00 -1.04 0.00 0.00 56.93 55.32 1mil s PHE 29 Cb -0.22 -0.63 0.12 0.00 -1.21 0.00 0.00 43.02 41.08 1mil s PHE 29 CO 0.18 -0.02 1.03 -0.48 -1.34 0.00 0.00 175.22 174.59 1mil s LEU 30 N -3.15 -0.43 0.00 -1.99 0.05 -0.95 0.02 118.68 112.23 1mil s LEU 30 Ca 0.17 0.78 0.02 0.00 0.05 0.00 0.00 54.13 55.15 1mil s LEU 30 Cb 0.04 1.87 -0.04 0.00 -2.05 0.00 0.00 46.19 46.01 1mil s LEU 30 CO 0.00 -0.18 -0.00 -0.69 -0.55 0.00 0.00 176.35 174.93 1mil s VAL 31 N 0.01 4.13 0.18 1.48 1.01 -0.84 -2.09 120.40 124.27 1mil s VAL 31 Ca 0.02 -0.62 -0.09 0.00 0.00 0.00 0.00 61.98 61.29 1mil s VAL 31 Cb -0.04 -2.85 -0.01 0.00 0.00 0.00 0.00 36.38 33.48 1mil s VAL 31 CO -0.05 0.36 0.31 0.00 0.00 0.00 0.00 175.10 175.72 1mil s ARG 32 N -1.59 1.21 -0.16 2.72 1.70 -1.05 -1.19 118.95 120.58 1mil s ARG 32 Ca 0.20 -1.19 -0.10 0.00 -0.47 0.00 0.00 55.73 54.17 1mil s ARG 32 Cb -0.11 0.39 -0.05 0.00 -0.57 0.00 0.00 34.95 34.61 1mil s ARG 32 CO 0.11 -0.45 0.16 -2.00 -1.08 0.00 0.00 175.30 172.04 1mil s GLU 33 N -3.98 3.95 0.00 3.89 2.12 -1.03 -1.05 118.70 122.61 1mil s GLU 33 Ca 0.18 -0.13 0.00 0.00 0.36 0.00 0.00 54.97 55.39 1mil s GLU 33 Cb 0.03 -3.34 0.00 0.00 0.26 0.00 0.00 34.13 31.08 1mil s GLU 33 CO 0.01 0.46 0.00 0.45 -0.54 0.00 0.00 175.26 175.64 1mil n SER 34 N 2.98 0.00 -0.10 -1.70 2.88 0.16 -4.45 113.62 113.38 1mil n SER 34 Ca -0.17 0.00 -0.17 0.00 -1.33 0.00 0.00 58.87 57.20 1mil n SER 34 Cb 0.53 0.00 -0.09 0.00 -0.75 0.00 0.00 64.21 63.90 1mil n SER 34 CO 0.00 0.00 0.00 0.41 -1.23 0.00 0.00 175.04 174.22 1mil n THR 35 N 0.00 1.18 -0.25 2.46 -1.04 -1.26 -2.97 114.28 112.40 1mil n THR 35 Ca 0.00 -0.41 0.05 0.00 -2.04 0.00 0.00 64.05 61.66 1mil n THR 35 Cb 0.00 -1.39 0.18 0.00 -1.82 0.00 0.00 70.33 67.30 1mil n THR 35 CO 0.00 0.00 0.00 0.74 -0.64 0.00 0.00 175.07 175.17 1mil h THR 36 N -0.23 0.52 -0.72 12.58 2.02 -1.97 -3.36 112.91 121.75 1mil h THR 36 Ca -0.49 -0.10 -0.14 0.00 0.77 0.00 0.00 66.41 66.46 1mil h THR 36 Cb 1.65 0.22 -0.16 0.00 -1.74 0.00 0.00 68.15 68.12 1mil h THR 36 CO -0.15 0.05 -0.43 0.35 0.37 0.00 0.00 175.52 175.71 1mil n THR 37 N -5.15 0.00 0.00 3.16 -2.24 -1.26 -5.15 114.28 103.64 1mil n THR 37 Ca 0.14 -0.96 0.00 0.00 -2.27 0.00 0.00 64.05 60.96 1mil n THR 37 Cb 0.45 1.02 0.00 0.00 -2.10 0.00 0.00 70.33 69.71 1mil n THR 37 CO 0.00 0.00 0.00 -2.65 -0.57 0.00 0.00 175.07 171.85 1mil n PRO 38 N 2.67 0.00 0.00 -0.78 -0.02 -1.16 -4.96 135.00 130.75 1mil n PRO 38 Ca 0.15 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.63 1mil n PRO 38 Cb 0.59 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.07 1mil n PRO 38 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1mil n GLY 39 N 0.00 -1.26 0.00 -1.23 0.00 -1.26 -5.02 105.19 96.43 1mil n GLY 39 Ca 0.00 0.55 0.00 0.00 0.00 0.00 0.00 46.02 46.57 1mil n GLY 39 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1mil n GLN 40 N -0.15 3.14 -4.34 1.61 0.00 -1.26 -4.80 117.38 111.58 1mil n GLN 40 Ca 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 57.00 56.75 1mil n GLN 40 Cb 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 30.24 30.15 1mil n GLN 40 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 177.06 177.77 1mil s TYR 41 N 2.00 2.55 0.08 2.61 2.02 -1.25 0.38 117.35 125.74 1mil s TYR 41 Ca 0.00 -0.26 0.07 0.00 -0.37 0.00 0.00 57.07 56.51 1mil s TYR 41 Cb 0.00 -1.19 -0.03 0.00 -0.40 0.00 0.00 41.96 40.34 1mil s TYR 41 CO 0.00 0.58 -0.18 0.08 -1.57 0.00 0.00 175.55 174.46 1mil s VAL 42 N -2.03 1.49 -0.23 0.71 1.01 -0.21 -1.20 120.40 119.94 1mil s VAL 42 Ca 0.27 -1.35 -0.05 0.00 0.00 0.00 0.00 61.98 60.85 1mil s VAL 42 Cb -0.07 -1.35 -0.02 0.00 0.00 0.00 0.00 36.38 34.94 1mil s VAL 42 CO 0.16 -0.04 -0.01 -0.22 0.00 0.00 0.00 175.10 175.00 1mil s LEU 43 N -1.62 3.08 -0.11 3.92 1.98 0.10 -2.53 118.68 123.49 1mil s LEU 43 Ca 0.04 -0.32 0.01 0.00 -2.89 0.00 0.00 54.13 50.97 1mil s LEU 43 Cb -0.09 -1.80 -0.02 0.00 0.66 0.00 0.00 46.19 44.94 1mil s LEU 43 CO 0.03 -0.02 -0.15 -0.89 -1.89 0.00 0.00 176.35 173.43 1mil s THR 44 N 1.48 2.93 0.16 3.68 2.01 -0.89 -0.84 115.64 124.18 1mil s THR 44 Ca 0.06 -0.72 -0.13 0.00 0.31 0.00 0.00 61.69 61.21 1mil s THR 44 Cb -0.15 -2.20 0.01 0.00 0.01 0.00 0.00 72.50 70.17 1mil s THR 44 CO -0.01 0.54 0.37 -0.83 -0.69 0.00 0.00 174.62 174.00 1mil s GLY 45 N 0.14 0.12 -0.09 4.40 0.00 -1.18 -2.25 107.32 108.46 1mil s GLY 45 Ca -0.07 -0.50 -0.02 0.00 0.00 0.00 0.00 44.72 44.12 1mil s GLY 45 CO 0.05 -0.56 0.00 -2.27 0.00 0.00 0.00 173.10 170.32 1mil s LEU 46 N -2.90 3.59 -0.26 0.66 2.96 -0.84 -1.31 118.68 120.58 1mil s LEU 46 Ca 0.11 0.14 -0.07 0.00 -0.22 0.00 0.00 54.13 54.09 1mil s LEU 46 Cb 0.02 -1.82 0.13 0.00 0.50 0.00 0.00 46.19 45.01 1mil s LEU 46 CO -0.04 0.37 0.55 -1.58 -1.32 0.00 0.00 176.35 174.33 1mil s GLN 47 N -0.83 0.48 -0.42 1.98 2.00 -1.16 0.14 119.66 121.86 1mil s GLN 47 Ca 0.13 1.20 0.00 0.00 -2.00 0.00 0.00 55.36 54.69 1mil s GLN 47 Cb -0.11 0.57 0.00 0.00 0.80 0.00 0.00 33.01 34.26 1mil s GLN 47 CO 0.02 -0.30 0.00 0.45 -0.50 0.00 0.00 175.29 174.96 1mil n SER 48 N 5.42 -3.88 0.00 6.67 2.88 -1.26 -2.86 113.62 120.59 1mil n SER 48 Ca -0.09 0.10 0.00 0.00 -1.33 0.00 0.00 58.87 57.55 1mil n SER 48 Cb 0.49 -1.73 0.00 0.00 -0.75 0.00 0.00 64.21 62.23 1mil n SER 48 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1mil n GLY 49 N -1.97 0.53 3.55 0.46 0.00 -1.26 -5.05 105.19 101.46 1mil n GLY 49 Ca -0.04 -0.81 -0.05 0.00 0.00 0.00 0.00 46.02 45.13 1mil n GLY 49 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1mil s GLN 50 N -3.64 0.56 0.79 1.61 -2.07 -1.13 -5.15 119.66 110.62 1mil s GLN 50 Ca 0.00 1.27 -0.12 0.00 -1.82 0.00 0.00 55.36 54.69 1mil s GLN 50 Cb 0.00 0.51 0.07 0.00 -1.09 0.00 0.00 33.01 32.51 1mil s GLN 50 CO 0.00 -0.19 1.15 -2.14 -1.32 0.00 0.00 175.29 172.79 1mil s PRO 51 N 2.39 1.91 0.17 9.60 0.02 -1.25 -2.98 135.00 144.85 1mil s PRO 51 Ca -0.07 1.51 0.08 0.00 0.02 0.00 0.00 61.00 62.54 1mil s PRO 51 Cb -0.10 -1.83 -0.04 0.00 0.02 0.00 0.00 34.50 32.55 1mil s PRO 51 CO -0.18 -1.96 -0.16 0.15 -0.33 0.00 0.00 177.00 174.52 1mil s LYS 52 N -4.39 1.26 -0.35 5.54 -0.14 -0.43 -4.94 119.74 116.30 1mil s LYS 52 Ca 0.68 -1.45 -0.00 0.00 -1.36 0.00 0.00 55.97 53.83 1mil s LYS 52 Cb -0.23 -1.21 0.13 0.00 -1.68 0.00 0.00 37.83 34.84 1mil s LYS 52 CO 0.51 0.23 0.19 -1.01 -0.76 0.00 0.00 175.35 174.51 1mil s HIS 53 N -2.38 0.95 0.28 3.18 3.76 -1.26 -3.08 115.29 116.73 1mil s HIS 53 Ca 0.17 -1.65 -0.22 0.00 -0.15 0.00 0.00 55.06 53.21 1mil s HIS 53 Cb -0.04 -1.15 -0.09 0.00 1.11 0.00 0.00 32.58 32.41 1mil s HIS 53 CO 0.06 -0.82 0.82 -0.51 -0.85 0.00 0.00 174.74 173.44 1mil s LEU 54 N 1.15 4.31 0.24 0.89 2.01 -0.02 -4.85 118.68 122.41 1mil s LEU 54 Ca 0.16 1.59 -0.01 0.00 0.01 0.00 0.00 54.13 55.89 1mil s LEU 54 Cb -0.22 -3.83 -0.04 0.00 0.01 0.00 0.00 46.19 42.11 1mil s LEU 54 CO -0.07 -0.04 0.43 -0.22 1.01 0.00 0.00 176.35 177.46 1mil s LEU 55 N -2.11 4.18 -0.24 1.79 2.96 -1.26 0.00 118.68 124.00 1mil s LEU 55 Ca 0.47 0.42 -0.02 0.00 -0.22 0.00 0.00 54.13 54.78 1mil s LEU 55 Cb -0.17 -3.21 0.08 0.00 0.50 0.00 0.00 46.19 43.39 1mil s LEU 55 CO 0.22 -0.10 0.07 -0.76 -1.32 0.00 0.00 176.35 174.45 1mil s LEU 56 N -3.57 1.46 -0.02 -0.68 1.43 -0.34 -4.88 118.68 112.09 1mil s LEU 56 Ca 0.39 -1.15 0.07 0.00 -1.03 0.00 0.00 54.13 52.41 1mil s LEU 56 Cb -0.11 -0.66 -0.02 0.00 0.03 0.00 0.00 46.19 45.44 1mil s LEU 56 CO 0.30 -0.36 -0.22 -0.69 0.23 0.00 0.00 176.35 175.61 1mil s VAL 57 N 1.80 1.77 -0.45 -1.59 1.01 -1.26 -3.92 120.40 117.76 1mil s VAL 57 Ca 0.04 -0.95 -0.27 0.00 0.00 0.00 0.00 61.98 60.79 1mil s VAL 57 Cb -0.17 -1.48 -0.04 0.00 0.00 0.00 0.00 36.38 34.69 1mil s VAL 57 CO -0.17 0.50 2.07 1.51 0.00 0.00 0.00 175.10 179.01 1mil s ASP 58 N -0.48 5.17 0.27 3.32 -4.77 -1.26 0.53 116.67 119.46 1mil s ASP 58 Ca 0.07 1.01 -0.02 0.00 -3.30 0.00 0.00 52.55 50.32 1mil s ASP 58 Cb -0.09 -2.52 0.38 0.00 -1.09 0.00 0.00 42.92 39.60 1mil s ASP 58 CO -0.00 -2.33 1.82 1.55 0.70 0.00 0.00 175.17 176.90 1mil h PRO 59 N 15.97 0.84 -0.48 2.11 0.13 -1.86 -3.34 132.00 145.37 1mil h PRO 59 Ca -0.29 -0.18 -0.30 0.00 -0.87 0.00 0.00 66.00 64.36 1mil h PRO 59 Cb 1.21 -0.12 -0.20 0.00 0.13 0.00 0.00 31.00 32.01 1mil h PRO 59 CO 1.12 0.76 -0.64 -0.85 -0.23 0.00 0.00 178.00 178.17 1mil n GLU 60 N -4.27 0.81 -0.85 0.86 0.00 -1.26 -4.90 120.64 111.03 1mil n GLU 60 Ca 0.04 -2.12 0.00 0.00 0.00 0.00 0.00 57.16 55.07 1mil n GLU 60 Cb 0.23 -1.37 0.00 0.00 0.00 0.00 0.00 31.44 30.30 1mil n GLU 60 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1mil n GLY 61 N 1.37 0.33 0.00 -1.84 0.00 -1.25 -4.89 105.19 98.91 1mil n GLY 61 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.14 1mil n GLY 61 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 1mil n VAL 62 N -2.21 0.00 0.00 1.61 0.31 -1.26 -4.81 118.33 111.98 1mil n VAL 62 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 1mil n VAL 62 Cb 0.14 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.07 1mil n VAL 62 CO 0.00 0.00 0.00 0.52 -1.32 0.00 0.00 176.83 176.03 1mil n VAL 63 N 0.00 0.00 -4.45 2.52 0.31 -1.17 -4.13 118.33 111.42 1mil n VAL 63 Ca 0.00 0.00 -0.30 0.00 -0.01 0.00 0.00 64.34 64.03 1mil n VAL 63 Cb 0.00 0.00 -0.05 0.00 -0.91 0.00 0.00 33.84 32.88 1mil n VAL 63 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1mil s ARG 64 N 0.00 2.21 0.00 5.55 1.70 0.19 -0.87 118.95 127.73 1mil s ARG 64 Ca 0.00 -2.25 0.00 0.00 -0.47 0.00 0.00 55.73 53.01 1mil s ARG 64 Cb 0.00 -1.74 0.00 0.00 -0.57 0.00 0.00 34.95 32.64 1mil s ARG 64 CO 0.00 -0.43 0.00 0.25 -1.08 0.00 0.00 175.30 174.04 1mil n THR 65 N -1.42 0.00 1.53 4.99 -2.24 0.11 -4.35 114.28 112.90 1mil n THR 65 Ca -0.12 0.00 0.09 0.00 -2.27 0.00 0.00 64.05 61.75 1mil n THR 65 Cb 0.66 0.00 0.55 0.00 -2.10 0.00 0.00 70.33 69.44 1mil n THR 65 CO 0.00 0.00 0.00 1.17 -0.57 0.00 0.00 175.07 175.67 1mil n LYS 66 N 0.00 0.76 -0.04 -0.78 4.81 -1.26 -3.94 118.16 117.72 1mil n LYS 66 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 1mil n LYS 66 Cb 0.00 -1.38 0.00 0.00 0.02 0.00 0.00 35.03 33.67 1mil n LYS 66 CO 0.00 0.00 0.00 -0.25 1.17 0.00 0.00 177.40 178.32 1mil n ASP 67 N -0.88 0.00 -3.60 3.14 9.92 -1.26 -5.16 116.55 118.71 1mil n ASP 67 Ca 0.14 -0.62 -0.16 0.00 -0.53 0.00 0.00 54.79 53.62 1mil n ASP 67 Cb 0.06 0.00 -0.07 0.00 -0.64 0.00 0.00 41.12 40.47 1mil n ASP 67 CO 0.00 0.00 0.00 -2.28 0.13 0.00 0.00 177.20 175.05 1mil s HIS 68 N 0.00 -0.60 -0.13 1.24 5.04 -1.25 -5.15 115.29 114.43 1mil s HIS 68 Ca 0.00 1.18 0.03 0.00 -1.54 0.00 0.00 55.06 54.73 1mil s HIS 68 Cb 0.00 0.31 0.01 0.00 0.04 0.00 0.00 32.58 32.93 1mil s HIS 68 CO 0.00 -0.49 -0.22 -0.98 -2.34 0.00 0.00 174.74 170.71 1mil s ARG 69 N -0.72 3.04 0.31 2.88 1.70 -1.26 0.05 118.95 124.95 1mil s ARG 69 Ca -0.08 -0.85 0.04 0.00 -0.47 0.00 0.00 55.73 54.37 1mil s ARG 69 Cb -0.02 -2.42 0.04 0.00 -0.57 0.00 0.00 34.95 31.97 1mil s ARG 69 CO 0.06 0.03 0.33 1.19 -1.08 0.00 0.00 175.30 175.82 1mil n PHE 70 N 3.96 -1.80 -0.00 5.89 3.72 -0.05 -4.94 117.46 124.24 1mil n PHE 70 Ca -0.20 -1.21 -0.16 0.00 -0.05 0.00 0.00 57.45 55.83 1mil n PHE 70 Cb 0.52 -0.27 -0.14 0.00 -0.94 0.00 0.00 39.48 38.65 1mil n PHE 70 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 176.76 177.10 1mil n GLU 71 N -1.44 0.71 -2.42 -1.08 1.02 -1.26 -3.02 120.64 113.14 1mil n GLU 71 Ca 0.04 0.28 -0.05 0.00 -0.02 0.00 0.00 57.16 57.41 1mil n GLU 71 Cb 0.33 -1.74 0.01 0.00 -0.02 0.00 0.00 31.44 30.02 1mil n GLU 71 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 1mil n SER 72 N -3.31 -1.10 -0.22 1.62 2.88 -1.26 -4.04 113.62 108.18 1mil n SER 72 Ca -0.26 -1.81 -0.09 0.00 -1.33 0.00 0.00 58.87 55.38 1mil n SER 72 Cb 1.05 1.85 0.03 0.00 -0.75 0.00 0.00 64.21 66.39 1mil n SER 72 CO 0.00 0.00 0.00 0.58 -1.23 0.00 0.00 175.04 174.39 1mil h VAL 73 N 1.50 1.26 -0.45 2.46 2.07 -1.92 -2.08 116.25 119.09 1mil h VAL 73 Ca -0.16 -1.08 0.03 0.00 0.82 0.00 0.00 66.70 66.30 1mil h VAL 73 Cb 0.62 0.72 -0.03 0.00 -1.52 0.00 0.00 31.29 31.08 1mil h VAL 73 CO 0.21 0.40 0.25 0.28 0.02 0.00 0.00 177.57 178.73 1mil h SER 74 N 0.98 0.39 -0.60 0.57 0.02 -1.97 -0.72 113.55 112.23 1mil h SER 74 Ca 0.19 0.01 -0.05 0.00 -0.84 0.00 0.00 61.79 61.10 1mil h SER 74 Cb 0.49 -0.07 -0.03 0.00 0.14 0.00 0.00 62.40 62.93 1mil h SER 74 CO 0.02 0.28 0.19 -0.74 -1.14 0.00 0.00 176.83 175.45 1mil h HIS 75 N 0.51 0.99 -0.15 3.45 6.17 -1.91 -2.83 115.15 121.37 1mil h HIS 75 Ca 0.19 -0.09 -0.00 0.00 0.71 0.00 0.00 60.37 61.18 1mil h HIS 75 Cb 0.05 -0.29 -0.01 0.00 2.52 0.00 0.00 27.41 29.68 1mil h HIS 75 CO -0.08 0.79 0.08 1.25 0.71 0.00 0.00 177.93 180.68 1mil h LEU 76 N 0.93 0.20 -0.07 0.26 5.85 -0.62 -2.73 115.31 119.12 1mil h LEU 76 Ca 0.21 -0.10 0.04 0.00 0.84 0.00 0.00 57.88 58.86 1mil h LEU 76 Cb 0.27 -0.05 -0.04 0.00 0.37 0.00 0.00 40.66 41.21 1mil h LEU 76 CO -0.01 0.24 -0.18 0.40 -0.34 0.00 0.00 178.44 178.55 1mil h ILE 77 N 0.14 0.55 -0.60 4.05 1.08 -0.93 -2.87 117.51 118.92 1mil h ILE 77 Ca 0.05 0.00 -0.06 0.00 -0.39 0.00 0.00 64.86 64.46 1mil h ILE 77 Cb 0.09 0.55 -0.03 0.00 -3.07 0.00 0.00 36.82 34.37 1mil h ILE 77 CO -0.01 0.00 0.12 0.77 -0.69 0.00 0.00 178.15 178.34 1mil h SER 78 N -0.26 0.90 -0.50 1.72 4.64 -1.51 0.29 113.55 118.82 1mil h SER 78 Ca 0.08 -0.19 0.08 0.00 -0.47 0.00 0.00 61.79 61.29 1mil h SER 78 Cb 0.37 -0.24 -0.07 0.00 -0.31 0.00 0.00 62.40 62.15 1mil h SER 78 CO -0.22 0.89 0.10 0.22 -0.87 0.00 0.00 176.83 176.95 1mil h TYR 79 N 0.90 0.17 0.02 4.77 5.03 -1.27 0.61 116.97 127.19 1mil h TYR 79 Ca 0.19 0.03 -0.04 0.00 2.58 0.00 0.00 58.73 61.48 1mil h TYR 79 Cb 0.36 0.00 0.00 0.00 1.55 0.00 0.00 36.73 38.65 1mil h TYR 79 CO 0.02 -0.00 -0.21 0.45 -1.32 0.00 0.00 178.16 177.10 1mil h HIS 80 N 0.24 0.09 0.02 -3.82 3.86 -1.32 -3.11 115.15 111.10 1mil h HIS 80 Ca 0.25 -0.06 -0.00 0.00 -1.16 0.00 0.00 60.37 59.40 1mil h HIS 80 Cb 0.33 -0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.80 1mil h HIS 80 CO -0.22 1.08 -0.01 1.98 0.86 0.00 0.00 177.93 181.62 1mil h MET 81 N -0.90 -0.03 -0.04 2.45 1.85 -0.32 0.74 114.93 118.68 1mil h MET 81 Ca -0.05 0.00 0.03 0.00 -0.61 0.00 0.00 59.70 59.08 1mil h MET 81 Cb 1.12 0.01 -0.06 0.00 0.43 0.00 0.00 31.60 33.10 1mil h MET 81 CO 0.01 -0.02 -0.43 -0.44 -0.40 0.00 0.00 176.91 175.63 1mil h ASP 82 N -0.03 -1.31 0.54 1.39 5.19 -1.05 -1.05 116.42 120.10 1mil h ASP 82 Ca -0.00 0.16 -0.03 0.00 -0.62 0.00 0.00 57.03 56.54 1mil h ASP 82 Cb 0.02 0.52 -0.00 0.00 0.18 0.00 0.00 39.33 40.05 1mil h ASP 82 CO 0.01 -0.45 -0.13 0.78 -3.12 0.00 0.00 179.24 176.32 1mil h ASN 83 N -0.56 0.00 -1.61 6.45 2.35 -1.49 -3.47 115.58 117.25 1mil h ASN 83 Ca 0.05 0.00 -0.14 0.00 -0.55 0.00 0.00 56.30 55.66 1mil h ASN 83 Cb 0.65 0.00 0.01 0.00 0.05 0.00 0.00 38.32 39.03 1mil h ASN 83 CO -0.34 0.13 -0.20 1.41 -1.65 0.00 0.00 177.43 176.78 1mil n HIS 84 N -3.49 -0.57 -3.59 1.19 8.25 0.25 -5.01 115.22 112.24 1mil n HIS 84 Ca -0.01 0.13 -0.37 0.00 -0.26 0.00 0.00 57.72 57.21 1mil n HIS 84 Cb 0.28 -2.15 -0.08 0.00 1.12 0.00 0.00 29.99 29.16 1mil n HIS 84 CO 0.00 0.00 0.00 -0.51 0.64 0.00 0.00 176.34 176.47 1mil s LEU 85 N -2.45 4.17 0.17 2.41 1.43 -0.75 -5.01 118.68 118.64 1mil s LEU 85 Ca 0.07 0.30 -0.30 0.00 -1.03 0.00 0.00 54.13 53.18 1mil s LEU 85 Cb -0.03 -2.25 -0.08 0.00 0.03 0.00 0.00 46.19 43.86 1mil s LEU 85 CO 0.09 0.06 1.17 -2.16 0.23 0.00 0.00 176.35 175.75 1mil s PRO 86 N 0.86 4.51 -0.08 1.29 0.04 -1.26 -4.62 135.00 135.74 1mil s PRO 86 Ca 0.12 1.82 -0.30 0.00 0.04 0.00 0.00 61.00 62.69 1mil s PRO 86 Cb -0.13 -3.26 -0.04 0.00 0.04 0.00 0.00 34.50 31.10 1mil s PRO 86 CO 0.04 -0.06 1.52 0.42 0.04 0.00 0.00 177.00 178.96 1mil s ILE 87 N 0.02 3.78 -0.22 0.56 1.01 -0.83 -4.78 121.20 120.73 1mil s ILE 87 Ca 0.53 0.97 -0.06 0.00 0.00 0.00 0.00 60.65 62.08 1mil s ILE 87 Cb -0.31 -3.63 -0.03 0.00 0.01 0.00 0.00 42.46 38.50 1mil s ILE 87 CO 0.35 -0.08 0.04 -0.63 0.00 0.00 0.00 174.94 174.62 1mil s ILE 88 N 3.72 4.15 -0.10 2.92 1.01 -1.26 0.22 121.20 131.86 1mil s ILE 88 Ca 0.67 -0.24 -0.02 0.00 0.00 0.00 0.00 60.65 61.07 1mil s ILE 88 Cb -0.30 -2.91 0.04 0.00 0.01 0.00 0.00 42.46 39.30 1mil s ILE 88 CO 0.25 0.39 0.02 -0.44 0.00 0.00 0.00 174.94 175.16 1mil s SER 89 N 1.29 1.82 -1.32 3.58 0.01 0.14 -4.75 113.70 114.47 1mil s SER 89 Ca 0.04 -0.24 -0.06 0.00 1.31 0.00 0.00 55.95 57.01 1mil s SER 89 Cb -0.15 -0.41 0.01 0.00 0.21 0.00 0.00 66.02 65.68 1mil s SER 89 CO 0.02 -0.24 0.73 0.00 0.41 0.00 0.00 173.24 174.17 1mil n ALA 90 N 5.16 -0.97 0.00 1.44 0.00 -1.26 -2.22 120.51 122.67 1mil n ALA 90 Ca -0.07 0.30 0.00 0.00 0.00 0.00 0.00 53.44 53.67 1mil n ALA 90 Cb 0.49 -4.06 0.00 0.00 0.00 0.00 0.00 19.45 15.89 1mil n ALA 90 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1mil n GLY 91 N -1.59 2.66 3.88 0.00 0.00 -1.26 -5.00 105.19 103.88 1mil n GLY 91 Ca -0.06 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.63 1mil n GLY 91 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1mil s SER 92 N -2.41 6.56 -0.03 1.61 0.15 -0.94 -5.11 113.70 113.53 1mil s SER 92 Ca 0.00 0.71 0.01 0.00 0.70 0.00 0.00 55.95 57.37 1mil s SER 92 Cb 0.00 -2.14 0.02 0.00 -1.71 0.00 0.00 66.02 62.19 1mil s SER 92 CO 0.00 0.06 -0.02 -1.83 1.20 0.00 0.00 173.24 172.65 1mil s GLU 93 N -2.48 0.44 -0.27 5.44 -1.05 -1.26 0.28 118.70 119.81 1mil s GLU 93 Ca 0.40 -0.03 -0.01 0.00 -0.15 0.00 0.00 54.97 55.18 1mil s GLU 93 Cb -0.12 -0.53 0.04 0.00 -0.44 0.00 0.00 34.13 33.08 1mil s GLU 93 CO 0.22 -0.06 -0.05 -1.17 0.95 0.00 0.00 175.26 175.15 1mil s LEU 94 N 0.70 3.51 -0.44 1.83 2.96 0.13 -4.92 118.68 122.44 1mil s LEU 94 Ca -0.08 -1.13 -0.29 0.00 -0.22 0.00 0.00 54.13 52.41 1mil s LEU 94 Cb -0.11 -1.66 0.03 0.00 0.50 0.00 0.00 46.19 44.95 1mil s LEU 94 CO -0.01 -0.19 1.13 0.00 -1.32 0.00 0.00 176.35 175.96 1mil s LEU 96 N 4.27 3.71 0.00 0.00 1.43 -1.26 -4.23 118.68 122.60 1mil s LEU 96 Ca 0.47 0.72 0.00 0.00 -1.03 0.00 0.00 54.13 54.30 1mil s LEU 96 Cb -0.08 -3.55 0.00 0.00 0.03 0.00 0.00 46.19 42.59 1mil s LEU 96 CO 0.28 -1.19 0.00 0.00 0.23 0.00 0.00 176.35 175.67 1mil n GLN 97 N 7.63 0.11 -3.67 1.70 6.02 -0.94 -4.50 117.38 123.72 1mil n GLN 97 Ca 0.13 0.00 -0.22 0.00 -0.01 0.00 0.00 57.00 56.90 1mil n GLN 97 Cb 0.48 -0.87 -0.18 0.00 1.02 0.00 0.00 30.24 30.70 1mil n GLN 97 CO 0.00 0.00 0.00 1.14 -1.01 0.00 0.00 177.06 177.19 1mil s GLN 98 N -1.74 0.07 0.15 -1.09 -2.07 -0.91 -5.05 119.66 109.03 1mil s GLN 98 Ca 0.00 0.19 -0.30 0.00 -1.82 0.00 0.00 55.36 53.43 1mil s GLN 98 Cb 0.00 -0.97 -0.08 0.00 -1.09 0.00 0.00 33.01 30.87 1mil s GLN 98 CO 0.00 -0.43 1.23 -2.14 -1.32 0.00 0.00 175.29 172.63 1mil s PRO 99 N 2.12 4.45 -0.94 9.60 0.02 -1.26 -2.35 135.00 146.65 1mil s PRO 99 Ca 0.04 1.89 -0.20 0.00 0.02 0.00 0.00 61.00 62.75 1mil s PRO 99 Cb -0.13 -3.26 0.10 0.00 0.02 0.00 0.00 34.50 31.23 1mil s PRO 99 CO -0.05 -0.18 1.20 0.08 -0.33 0.00 0.00 177.00 177.72 1mil s VAL 100 N 0.35 4.48 0.50 3.83 1.01 0.10 -4.89 120.40 125.78 1mil s VAL 100 Ca 0.56 -1.26 -0.23 0.00 0.00 0.00 0.00 61.98 61.04 1mil s VAL 100 Cb -0.33 -4.85 -0.06 0.00 0.00 0.00 0.00 36.38 31.14 1mil s VAL 100 CO 0.34 -1.62 1.35 -1.61 0.00 0.00 0.00 175.10 173.56 1mil s GLU 101 N 3.41 3.44 0.43 2.72 0.41 -1.26 -4.68 118.70 123.18 1mil s GLU 101 Ca 0.36 2.22 -0.26 0.00 -0.41 0.00 0.00 54.97 56.88 1mil s GLU 101 Cb -0.04 -2.43 -0.09 0.00 -1.78 0.00 0.00 34.13 29.79 1mil s GLU 101 CO -0.08 -0.95 1.40 0.50 -0.49 0.00 0.00 175.26 175.64 1mil s ARG 102 N -2.69 3.78 -0.52 1.61 3.52 0.75 -4.92 118.95 120.48 1mil s ARG 102 Ca 0.66 2.36 -0.28 0.00 -0.13 0.00 0.00 55.73 58.34 1mil s ARG 102 Cb -0.40 -2.70 0.03 0.00 -1.56 0.00 0.00 34.95 30.32 1mil s ARG 102 CO 0.49 -0.72 1.14 0.15 -0.81 0.00 0.00 175.30 175.55 1mil s LYS 103 N -2.37 3.62 0.00 5.12 1.02 -1.26 -5.03 119.74 120.84 1mil s LYS 103 Ca 0.59 0.40 0.00 0.00 0.02 0.00 0.00 55.97 56.99 1mil s LYS 103 Cb -0.42 -3.95 0.00 0.00 -0.52 0.00 0.00 37.83 32.93 1mil s LYS 103 CO 0.55 -1.49 0.00 1.47 -0.92 0.00 0.00 175.35 174.96