#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pkr s LYS 2 N -3.79 1.78 -0.25 0.00 2.20 0.50 -4.85 119.74 115.33 1pkr s LYS 2 Ca 0.03 -1.60 -0.11 0.00 -0.36 0.00 0.00 55.97 53.93 1pkr s LYS 2 Cb 0.00 -1.90 0.10 0.00 -1.51 0.00 0.00 37.83 34.52 1pkr s LYS 2 CO -0.11 0.36 0.57 -0.08 -0.36 0.00 0.00 175.35 175.74 1pkr s THR 3 N -2.18 -0.49 0.00 3.43 -1.32 -1.26 0.34 115.64 114.15 1pkr s THR 3 Ca 0.27 0.05 0.00 0.00 -1.21 0.00 0.00 61.69 60.80 1pkr s THR 3 Cb -0.06 -0.87 0.00 0.00 -1.51 0.00 0.00 72.50 70.06 1pkr s THR 3 CO 0.15 0.02 0.00 0.61 -2.21 0.00 0.00 174.62 173.19 1pkr n GLY 4 N 4.94 -1.04 0.00 6.08 0.00 -1.26 -3.39 105.19 110.52 1pkr n GLY 4 Ca -0.15 -1.30 0.07 0.00 0.00 0.00 0.00 46.02 44.64 1pkr n GLY 4 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1pkr n ASN 5 N 0.39 0.00 -1.10 1.61 2.04 -1.26 -4.81 115.26 112.13 1pkr n ASN 5 Ca 0.00 -0.75 -0.06 0.00 -0.44 0.00 0.00 54.58 53.33 1pkr n ASN 5 Cb 0.00 0.00 0.01 0.00 -2.53 0.00 0.00 39.78 37.26 1pkr n ASN 5 CO 0.00 0.00 0.00 0.61 -0.44 0.00 0.00 177.26 177.43 1pkr n GLY 6 N 0.17 0.41 0.33 4.83 0.00 -1.22 -3.16 105.19 106.56 1pkr n GLY 6 Ca 0.11 -0.50 -0.07 0.00 0.00 0.00 0.00 46.02 45.56 1pkr n GLY 6 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1pkr h LYS 7 N -0.48 1.16 -0.54 1.61 1.63 -1.87 -3.06 116.57 115.01 1pkr h LYS 7 Ca -0.15 -0.25 0.00 0.00 -0.85 0.00 0.00 60.65 59.40 1pkr h LYS 7 Cb 1.10 -0.17 0.00 0.00 -0.60 0.00 0.00 32.23 32.56 1pkr h LYS 7 CO 0.15 0.99 0.00 0.09 -3.45 0.00 0.00 179.45 177.23 1pkr n ASN 8 N -4.25 3.30 -4.63 4.20 5.03 -1.26 -4.79 115.26 112.87 1pkr n ASN 8 Ca 0.06 -1.98 -0.43 0.00 0.87 0.00 0.00 54.58 53.11 1pkr n ASN 8 Cb 0.24 -0.36 -0.03 0.00 -1.02 0.00 0.00 39.78 38.61 1pkr n ASN 8 CO 0.00 0.00 0.00 -0.47 -1.83 0.00 0.00 177.26 174.96 1pkr s TYR 9 N -1.28 1.48 -0.26 3.10 5.04 -1.16 -4.86 117.35 119.41 1pkr s TYR 9 Ca 0.41 0.23 0.09 0.00 -2.44 0.00 0.00 57.07 55.36 1pkr s TYR 9 Cb 0.22 -4.05 0.44 0.00 0.35 0.00 0.00 41.96 38.92 1pkr s TYR 9 CO 0.30 -4.20 1.23 0.54 -1.34 0.00 0.00 175.55 172.07 1pkr n ARG 10 N 8.07 2.59 -0.41 4.97 5.12 -1.26 -4.85 116.66 130.89 1pkr n ARG 10 Ca 0.23 -3.72 -0.16 0.00 -1.93 0.00 0.00 57.85 52.28 1pkr n ARG 10 Cb 0.44 -1.95 0.14 0.00 -1.16 0.00 0.00 32.46 29.92 1pkr n ARG 10 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1pkr n GLY 11 N -0.92 -3.00 0.08 -0.13 0.00 -1.26 -5.01 105.19 94.95 1pkr n GLY 11 Ca 0.32 -1.41 0.01 0.00 0.00 0.00 0.00 46.02 44.95 1pkr n GLY 11 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 1pkr n THR 12 N -3.95 1.08 -2.31 2.61 -1.04 -1.26 -4.87 114.28 104.53 1pkr n THR 12 Ca 0.08 -1.11 -0.41 0.00 -2.04 0.00 0.00 64.05 60.57 1pkr n THR 12 Cb 0.31 0.44 -0.03 0.00 -1.82 0.00 0.00 70.33 69.22 1pkr n THR 12 CO 0.00 0.00 0.00 -0.04 -0.64 0.00 0.00 175.07 174.39 1pkr s MET 13 N -1.16 4.48 -0.05 -2.82 -1.94 -1.26 -4.95 119.30 111.61 1pkr s MET 13 Ca 0.05 1.98 0.08 0.00 -1.71 0.00 0.00 55.69 56.09 1pkr s MET 13 Cb 0.04 -3.17 0.13 0.00 2.01 0.00 0.00 34.83 33.83 1pkr s MET 13 CO 0.02 -0.05 1.06 -1.13 -0.01 0.00 0.00 175.02 174.91 1pkr n SER 14 N 1.67 0.86 -4.05 3.03 3.41 -1.26 -1.73 113.62 115.54 1pkr n SER 14 Ca 0.02 -2.40 -0.12 0.00 -0.26 0.00 0.00 58.87 56.11 1pkr n SER 14 Cb 0.44 -0.29 -0.11 0.00 -0.26 0.00 0.00 64.21 63.99 1pkr n SER 14 CO 0.00 0.00 0.00 -1.59 -0.16 0.00 0.00 175.04 173.29 1pkr s LYS 15 N -1.02 0.50 0.88 4.33 -2.85 -1.26 -0.60 119.74 119.72 1pkr s LYS 15 Ca 0.13 -0.77 -0.11 0.00 -1.00 0.00 0.00 55.97 54.22 1pkr s LYS 15 Cb 0.12 -0.18 0.17 0.00 -2.06 0.00 0.00 37.83 35.88 1pkr s LYS 15 CO -0.00 0.02 1.22 0.95 0.10 0.00 0.00 175.35 177.64 1pkr s THR 16 N -1.58 2.04 0.49 3.79 -4.23 0.19 -4.54 115.64 111.81 1pkr s THR 16 Ca -0.10 -0.18 0.29 0.00 -1.18 0.00 0.00 61.69 60.52 1pkr s THR 16 Cb -0.09 -2.86 0.29 0.00 1.34 0.00 0.00 72.50 71.18 1pkr s THR 16 CO -0.00 0.00 1.89 0.07 -0.54 0.00 0.00 174.62 176.03 1pkr h LYS 17 N -1.28 0.00 -0.30 3.99 2.10 -1.40 0.13 116.57 119.80 1pkr h LYS 17 Ca -0.42 0.00 -0.08 0.00 -2.00 0.00 0.00 60.65 58.15 1pkr h LYS 17 Cb 1.25 0.00 -0.05 0.00 -0.90 0.00 0.00 32.23 32.53 1pkr h LYS 17 CO 0.40 0.00 -0.01 0.09 -2.00 0.00 0.00 179.45 177.93 1pkr n ASN 18 N -2.74 3.30 -2.08 7.07 5.03 -1.26 -4.88 115.26 119.70 1pkr n ASN 18 Ca -0.02 -3.32 -0.18 0.00 0.87 0.00 0.00 54.58 51.93 1pkr n ASN 18 Cb 0.28 -0.58 -0.04 0.00 -1.02 0.00 0.00 39.78 38.42 1pkr n ASN 18 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1pkr n GLY 19 N -0.80 0.35 3.67 7.41 0.00 0.03 -4.97 105.19 110.89 1pkr n GLY 19 Ca 0.27 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.94 1pkr n GLY 19 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 1pkr s ILE 20 N -2.78 4.66 0.19 -0.61 2.07 -1.26 -4.83 121.20 118.65 1pkr s ILE 20 Ca 0.00 -0.10 -0.30 0.00 -1.41 0.00 0.00 60.65 58.84 1pkr s ILE 20 Cb 0.00 -3.04 -0.08 0.00 0.13 0.00 0.00 42.46 39.47 1pkr s ILE 20 CO 0.00 0.53 1.18 0.28 -1.91 0.00 0.00 174.94 175.03 1pkr s THR 21 N -0.24 3.57 0.58 4.00 -1.32 -1.26 0.56 115.64 121.53 1pkr s THR 21 Ca 0.07 1.35 -0.20 0.00 -1.21 0.00 0.00 61.69 61.71 1pkr s THR 21 Cb -0.12 -3.86 -0.04 0.00 -1.51 0.00 0.00 72.50 66.97 1pkr s THR 21 CO 0.02 0.23 1.25 0.00 -2.21 0.00 0.00 174.62 173.90 1pkr s GLN 23 N -3.21 4.02 0.25 0.00 0.74 0.16 -4.74 119.66 116.88 1pkr s GLN 23 Ca 0.76 0.48 -0.31 0.00 0.05 0.00 0.00 55.36 56.35 1pkr s GLN 23 Cb -0.33 -3.24 -0.11 0.00 1.10 0.00 0.00 33.01 30.42 1pkr s GLN 23 CO 0.37 0.63 1.64 0.15 -0.55 0.00 0.00 175.29 177.53 1pkr s LYS 24 N -0.93 4.13 0.49 1.67 -0.14 -1.26 -4.51 119.74 119.19 1pkr s LYS 24 Ca 0.25 2.57 0.33 0.00 -1.36 0.00 0.00 55.97 57.76 1pkr s LYS 24 Cb -0.17 -3.05 1.64 0.00 -1.68 0.00 0.00 37.83 34.56 1pkr s LYS 24 CO 0.14 -0.67 2.00 -1.49 -0.76 0.00 0.00 175.35 174.58 1pkr h TRP 25 N 5.75 0.00 0.12 3.18 4.06 -1.83 -2.18 115.95 125.05 1pkr h TRP 25 Ca -0.45 0.00 -0.31 0.00 2.06 0.00 0.00 58.89 60.19 1pkr h TRP 25 Cb 1.21 0.00 -0.01 0.00 -1.00 0.00 0.00 29.16 29.36 1pkr h TRP 25 CO 0.61 0.00 -1.56 0.66 -3.56 0.00 0.00 178.44 174.59 1pkr h SER 26 N 0.00 0.40 -4.22 -3.49 4.64 -1.83 -3.41 113.55 105.63 1pkr h SER 26 Ca 0.00 -0.57 -0.52 0.00 -0.47 0.00 0.00 61.79 60.23 1pkr h SER 26 Cb 0.19 -0.13 0.14 0.00 -0.31 0.00 0.00 62.40 62.30 1pkr h SER 26 CO 0.00 1.47 0.34 -0.55 -0.87 0.00 0.00 176.83 177.23 1pkr s SER 27 N -6.99 4.26 -0.15 4.97 0.15 -0.82 -5.02 113.70 110.10 1pkr s SER 27 Ca -0.10 2.14 0.14 0.00 0.70 0.00 0.00 55.95 58.83 1pkr s SER 27 Cb 0.07 -2.56 0.37 0.00 -1.71 0.00 0.00 66.02 62.18 1pkr s SER 27 CO 0.85 -2.21 1.19 0.35 1.20 0.00 0.00 173.24 174.62 1pkr n THR 28 N -3.06 1.75 -3.63 6.45 -2.24 -1.26 -4.47 114.28 107.82 1pkr n THR 28 Ca 0.12 -2.57 -0.16 0.00 -2.27 0.00 0.00 64.05 59.17 1pkr n THR 28 Cb 0.52 -0.05 -0.07 0.00 -2.10 0.00 0.00 70.33 68.62 1pkr n THR 28 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 1pkr s SER 29 N -2.89 -0.46 0.38 3.42 1.04 -1.26 -4.10 113.70 109.84 1pkr s SER 29 Ca 0.34 0.46 0.28 0.00 0.48 0.00 0.00 55.95 57.51 1pkr s SER 29 Cb 0.33 0.45 1.16 0.00 0.10 0.00 0.00 66.02 68.07 1pkr s SER 29 CO -0.05 -0.53 1.83 1.55 0.98 0.00 0.00 173.24 177.02 1pkr h PRO 30 N 3.41 0.00 -6.39 4.02 0.13 -1.88 -3.46 132.00 127.83 1pkr h PRO 30 Ca -0.28 0.00 -0.62 0.00 -0.87 0.00 0.00 66.00 64.22 1pkr h PRO 30 Cb 1.16 0.00 -0.12 0.00 0.13 0.00 0.00 31.00 32.16 1pkr h PRO 30 CO 0.39 0.00 -0.68 -1.01 -0.23 0.00 0.00 178.00 176.47 1pkr s HIS 31 N -3.47 2.83 -0.38 1.56 3.76 -1.26 -5.03 115.29 113.29 1pkr s HIS 31 Ca 0.03 -0.13 -0.13 0.00 -0.15 0.00 0.00 55.06 54.68 1pkr s HIS 31 Cb 0.09 -1.40 0.01 0.00 1.11 0.00 0.00 32.58 32.39 1pkr s HIS 31 CO 0.45 0.49 0.25 0.50 -0.85 0.00 0.00 174.74 175.59 1pkr s ARG 32 N -2.70 3.06 0.34 1.40 3.52 -1.26 -4.17 118.95 119.14 1pkr s ARG 32 Ca 0.26 -0.94 -0.27 0.00 -0.13 0.00 0.00 55.73 54.64 1pkr s ARG 32 Cb -0.10 -3.85 -0.09 0.00 -1.56 0.00 0.00 34.95 29.35 1pkr s ARG 32 CO 0.17 -0.65 1.13 -1.25 -0.81 0.00 0.00 175.30 173.89 1pkr s PRO 33 N 1.65 4.38 0.02 5.12 0.05 -1.26 -4.92 135.00 140.04 1pkr s PRO 33 Ca 0.04 1.80 0.25 0.00 0.05 0.00 0.00 61.00 63.15 1pkr s PRO 33 Cb -0.19 -2.94 0.58 0.00 0.05 0.00 0.00 34.50 32.01 1pkr s PRO 33 CO 0.09 -0.02 1.47 0.54 0.05 0.00 0.00 177.00 179.13 1pkr n ARG 34 N 0.65 0.05 -4.18 4.56 1.74 -1.26 -4.78 116.66 113.44 1pkr n ARG 34 Ca 0.01 0.02 -0.16 0.00 -0.77 0.00 0.00 57.85 56.95 1pkr n ARG 34 Cb 0.46 -1.53 -0.15 0.00 -1.02 0.00 0.00 32.46 30.22 1pkr n ARG 34 CO 0.00 0.00 0.00 -0.06 -1.52 0.00 0.00 177.63 176.05 1pkr s PHE 35 N -3.03 0.51 0.24 -1.55 0.08 -1.26 -5.07 117.98 107.90 1pkr s PHE 35 Ca 0.11 -0.10 -0.18 0.00 0.12 0.00 0.00 56.93 56.88 1pkr s PHE 35 Cb 0.17 -0.33 0.02 0.00 -0.57 0.00 0.00 43.02 42.31 1pkr s PHE 35 CO 0.68 -0.01 0.60 -1.54 -0.10 0.00 0.00 175.22 174.85 1pkr s SER 37 N -0.09 -0.25 0.62 1.36 1.04 -1.26 -4.88 113.70 110.25 1pkr s SER 37 Ca 0.02 -0.60 0.38 0.00 0.48 0.00 0.00 55.95 56.23 1pkr s SER 37 Cb -0.03 0.65 2.08 0.00 0.10 0.00 0.00 66.02 68.82 1pkr s SER 37 CO -0.00 -1.19 2.28 1.55 0.98 0.00 0.00 173.24 176.85 1pkr h PRO 38 N 2.11 0.00 0.00 4.02 0.13 -1.80 -1.09 132.00 135.37 1pkr h PRO 38 Ca -0.24 0.00 -0.15 0.00 -0.87 0.00 0.00 66.00 64.73 1pkr h PRO 38 Cb 1.26 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.37 1pkr h PRO 38 CO 0.31 0.01 -0.79 0.00 -0.23 0.00 0.00 178.00 177.31 1pkr h ALA 39 N 1.99 0.56 0.00 -0.56 0.00 -1.95 -3.32 119.26 115.98 1pkr h ALA 39 Ca -0.00 -0.68 -0.33 0.00 0.00 0.00 0.00 54.91 53.90 1pkr h ALA 39 Cb 0.08 -0.06 -0.06 0.00 0.00 0.00 0.00 17.79 17.75 1pkr h ALA 39 CO 0.00 0.90 -2.25 2.41 0.00 0.00 0.00 179.25 180.31 1pkr n THR 40 N -3.23 1.25 -3.28 0.00 -1.04 -1.02 -4.74 114.28 102.22 1pkr n THR 40 Ca -0.00 -0.66 -0.26 0.00 -2.04 0.00 0.00 64.05 61.09 1pkr n THR 40 Cb 0.82 -0.81 -0.07 0.00 -1.82 0.00 0.00 70.33 68.45 1pkr n THR 40 CO 0.00 0.00 0.00 1.41 -0.64 0.00 0.00 175.07 175.84 1pkr n HIS 41 N -2.84 2.35 0.24 -1.42 8.25 -0.44 -4.96 115.22 116.39 1pkr n HIS 41 Ca -0.33 -3.95 0.13 0.00 -0.26 0.00 0.00 57.72 53.31 1pkr n HIS 41 Cb 1.02 -0.48 0.77 0.00 1.12 0.00 0.00 29.99 32.43 1pkr n HIS 41 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 1pkr h PRO 42 N 3.88 0.00 -0.04 -0.41 0.14 -1.77 -1.59 132.00 132.21 1pkr h PRO 42 Ca 0.15 0.00 0.00 0.00 0.14 0.00 0.00 66.00 66.29 1pkr h PRO 42 Cb 0.72 0.00 0.00 0.00 0.14 0.00 0.00 31.00 31.86 1pkr h PRO 42 CO 0.71 0.00 0.00 -1.13 0.14 0.00 0.00 178.00 177.72 1pkr n SER 43 N -4.15 0.83 -0.81 1.44 3.41 -1.26 -4.30 113.62 108.78 1pkr n SER 43 Ca -0.01 -1.40 0.13 0.00 -0.26 0.00 0.00 58.87 57.33 1pkr n SER 43 Cb 0.18 -0.02 0.25 0.00 -0.26 0.00 0.00 64.21 64.35 1pkr n SER 43 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1pkr n GLU 44 N -0.30 2.11 -2.58 4.33 -0.58 -0.60 -5.00 120.64 118.02 1pkr n GLU 44 Ca 0.19 -1.62 -0.10 0.00 -0.42 0.00 0.00 57.16 55.21 1pkr n GLU 44 Cb 0.22 -1.47 0.02 0.00 -0.57 0.00 0.00 31.44 29.64 1pkr n GLU 44 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1pkr n GLY 45 N 1.30 0.15 2.17 0.62 0.00 -1.26 -4.75 105.19 103.42 1pkr n GLY 45 Ca 0.16 -0.39 -0.23 0.00 0.00 0.00 0.00 46.02 45.56 1pkr n GLY 45 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1pkr n LEU 46 N -1.89 6.54 -4.87 0.99 4.32 -1.26 -4.89 117.00 115.93 1pkr n LEU 46 Ca -0.05 -3.72 -0.37 0.00 -0.02 0.00 0.00 56.01 51.86 1pkr n LEU 46 Cb 0.55 -1.43 -0.06 0.00 -1.62 0.00 0.00 43.42 40.86 1pkr n LEU 46 CO 0.20 1.83 -0.18 -1.83 -1.22 0.00 0.00 177.39 176.20 1pkr s GLU 47 N 0.88 3.41 6.50 3.23 -1.05 -1.26 -4.43 118.70 125.99 1pkr s GLU 47 Ca 0.66 -0.16 0.00 0.00 -0.15 0.00 0.00 54.97 55.32 1pkr s GLU 47 Cb 0.28 -3.16 0.00 0.00 -0.44 0.00 0.00 34.13 30.81 1pkr s GLU 47 CO -0.05 0.77 0.00 0.39 0.95 0.00 0.00 175.26 177.32 1pkr n GLU 48 N 1.90 0.00 -2.49 -4.83 -0.58 -1.26 -3.13 120.64 110.25 1pkr n GLU 48 Ca -0.19 0.00 -0.16 0.00 -0.42 0.00 0.00 57.16 56.38 1pkr n GLU 48 Cb 0.55 0.00 0.02 0.00 -0.57 0.00 0.00 31.44 31.44 1pkr n GLU 48 CO 0.00 0.00 0.00 0.27 -0.48 0.00 0.00 177.13 176.92 1pkr n ASN 49 N 2.76 3.31 -4.92 1.62 6.94 -1.26 -3.13 115.26 120.57 1pkr n ASN 49 Ca 0.00 -3.14 -0.27 0.00 -0.02 0.00 0.00 54.58 51.15 1pkr n ASN 49 Cb 0.00 -0.45 -0.02 0.00 -2.36 0.00 0.00 39.78 36.94 1pkr n ASN 49 CO 0.00 0.00 0.00 -0.31 -1.03 0.00 0.00 177.26 175.92 1pkr s TYR 50 N -3.50 3.49 -0.22 -2.53 2.02 -1.18 -4.30 117.35 111.14 1pkr s TYR 50 Ca 0.39 0.54 -0.29 0.00 -0.37 0.00 0.00 57.07 57.34 1pkr s TYR 50 Cb 0.40 -2.04 -0.02 0.00 -0.40 0.00 0.00 41.96 39.90 1pkr s TYR 50 CO -0.05 0.12 1.53 0.00 -1.57 0.00 0.00 175.55 175.58 1pkr n ARG 52 N 7.45 0.93 -3.00 0.00 5.12 -0.19 -4.79 116.66 122.18 1pkr n ARG 52 Ca 0.17 -1.60 -0.17 0.00 -1.93 0.00 0.00 57.85 54.32 1pkr n ARG 52 Cb 0.45 0.76 -0.02 0.00 -1.16 0.00 0.00 32.46 32.50 1pkr n ARG 52 CO 0.00 0.00 0.00 -1.71 -1.93 0.00 0.00 177.63 173.99 1pkr n ASN 53 N -1.65 -1.28 0.05 0.55 2.85 -1.26 -1.39 115.26 113.13 1pkr n ASN 53 Ca -0.04 -2.94 0.07 0.00 -0.11 0.00 0.00 54.58 51.55 1pkr n ASN 53 Cb 0.28 0.48 0.30 0.00 1.24 0.00 0.00 39.78 42.08 1pkr n ASN 53 CO 0.00 0.00 0.00 -0.81 -2.11 0.00 0.00 177.26 174.34 1pkr n PRO 54 N 1.64 0.06 -0.13 1.20 -0.04 -1.26 -2.98 135.00 133.49 1pkr n PRO 54 Ca 0.16 0.41 0.05 0.00 -0.04 0.00 0.00 63.50 64.08 1pkr n PRO 54 Cb 0.57 -1.64 0.06 0.00 -0.04 0.00 0.00 33.50 32.45 1pkr n PRO 54 CO 0.00 0.00 0.00 -0.40 -0.04 0.00 0.00 175.50 175.06 1pkr n ASP 55 N -1.76 1.58 -3.90 3.54 5.75 -1.26 -5.01 116.55 115.49 1pkr n ASP 55 Ca 0.02 -2.40 -0.28 0.00 -0.01 0.00 0.00 54.79 52.12 1pkr n ASP 55 Cb 0.12 -0.24 0.02 0.00 -1.03 0.00 0.00 41.12 39.99 1pkr n ASP 55 CO 0.00 0.00 0.00 -3.20 -0.11 0.00 0.00 177.20 173.89 1pkr n ASN 56 N -0.79 -2.98 -4.74 -1.12 2.85 -1.16 -4.90 115.26 102.42 1pkr n ASN 56 Ca 0.07 -0.85 -0.41 0.00 -0.11 0.00 0.00 54.58 53.28 1pkr n ASN 56 Cb 0.54 -3.69 -0.02 0.00 1.24 0.00 0.00 39.78 37.85 1pkr n ASN 56 CO 0.00 0.00 0.00 -0.62 -2.11 0.00 0.00 177.26 174.53 1pkr s ASP 57 N -3.76 6.55 0.38 1.20 -1.08 -1.26 -4.89 116.67 113.81 1pkr s ASP 57 Ca 0.39 2.76 0.27 0.00 -0.52 0.00 0.00 52.55 55.45 1pkr s ASP 57 Cb -0.20 -2.62 1.02 0.00 -1.46 0.00 0.00 42.92 39.65 1pkr s ASP 57 CO 0.84 -0.79 1.81 1.55 0.52 0.00 0.00 175.17 179.11 1pkr h PRO 58 N 5.17 0.00 -0.00 4.34 0.13 -1.91 -2.86 132.00 136.87 1pkr h PRO 58 Ca -0.46 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.67 1pkr h PRO 58 Cb 1.22 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.35 1pkr h PRO 58 CO 0.80 0.00 -0.28 1.04 -0.23 0.00 0.00 178.00 179.33 1pkr n GLN 59 N -2.64 0.58 0.00 0.86 6.02 -1.26 -4.82 117.38 116.11 1pkr n GLN 59 Ca 0.02 -0.31 0.00 0.00 -0.01 0.00 0.00 57.00 56.70 1pkr n GLN 59 Cb 0.32 -1.49 0.00 0.00 1.02 0.00 0.00 30.24 30.09 1pkr n GLN 59 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1pkr n GLY 60 N 1.37 -2.28 3.62 1.08 0.00 -1.08 -4.98 105.19 102.92 1pkr n GLY 60 Ca 0.11 -1.86 -0.53 0.00 0.00 0.00 0.00 46.02 43.74 1pkr n GLY 60 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1pkr n PRO 61 N -0.09 1.25 -4.32 1.61 -0.02 -1.19 -4.83 135.00 127.42 1pkr n PRO 61 Ca 0.00 0.45 -0.21 0.00 -2.02 0.00 0.00 63.50 61.72 1pkr n PRO 61 Cb 0.00 -2.12 -0.08 0.00 -0.02 0.00 0.00 33.50 31.28 1pkr n PRO 61 CO 0.00 0.00 0.00 -2.67 1.98 0.00 0.00 175.50 174.81 1pkr n TRP 62 N 3.26 -0.60 -3.46 6.00 4.27 -0.49 0.14 117.44 126.56 1pkr n TRP 62 Ca 0.20 -2.82 -0.10 0.00 -3.89 0.00 0.00 57.50 50.89 1pkr n TRP 62 Cb 0.19 0.23 -0.02 0.00 -1.36 0.00 0.00 31.31 30.35 1pkr n TRP 62 CO 0.00 0.00 0.00 0.00 -2.29 0.00 0.00 177.69 175.40 1pkr s TYR 64 N -3.43 3.42 0.52 0.00 2.02 -1.26 -2.96 117.35 115.66 1pkr s TYR 64 Ca 0.03 1.62 0.01 0.00 -0.37 0.00 0.00 57.07 58.36 1pkr s TYR 64 Cb -0.01 -3.39 0.02 0.00 -0.40 0.00 0.00 41.96 38.19 1pkr s TYR 64 CO -0.11 -0.91 0.74 0.99 -1.57 0.00 0.00 175.55 174.69 1pkr s THR 65 N -1.18 3.09 -1.16 -0.71 2.01 0.48 0.39 115.64 118.57 1pkr s THR 65 Ca 0.46 -0.62 0.16 0.00 0.31 0.00 0.00 61.69 62.00 1pkr s THR 65 Cb -0.34 -3.15 -0.08 0.00 0.01 0.00 0.00 72.50 68.94 1pkr s THR 65 CO 0.44 -0.10 0.78 0.35 -0.69 0.00 0.00 174.62 175.39 1pkr n THR 66 N -2.25 0.00 -3.11 -0.82 -2.24 -1.09 -4.25 114.28 100.52 1pkr n THR 66 Ca 0.06 -0.24 -0.42 0.00 -2.27 0.00 0.00 64.05 61.18 1pkr n THR 66 Cb 0.59 1.11 -0.07 0.00 -2.10 0.00 0.00 70.33 69.86 1pkr n THR 66 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1pkr s ASP 67 N -2.18 6.38 0.64 3.42 2.15 -1.26 -4.82 116.67 120.99 1pkr s ASP 67 Ca 0.10 -0.05 0.26 0.00 0.43 0.00 0.00 52.55 53.30 1pkr s ASP 67 Cb 0.13 -2.32 1.39 0.00 -0.30 0.00 0.00 42.92 41.81 1pkr s ASP 67 CO 0.52 -0.67 1.80 1.55 -0.17 0.00 0.00 175.17 178.19 1pkr h PRO 68 N 8.64 0.00 -0.14 4.34 0.13 -1.96 0.38 132.00 143.39 1pkr h PRO 68 Ca -0.26 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.87 1pkr h PRO 68 Cb 1.10 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.23 1pkr h PRO 68 CO 0.86 0.00 0.00 0.39 -0.23 0.00 0.00 178.00 179.02 1pkr n GLU 69 N -3.15 2.30 -3.92 0.86 1.02 -1.26 -4.77 120.64 111.72 1pkr n GLU 69 Ca 0.03 -1.91 -0.30 0.00 -0.02 0.00 0.00 57.16 54.95 1pkr n GLU 69 Cb 0.59 -1.48 -0.15 0.00 -0.02 0.00 0.00 31.44 30.38 1pkr n GLU 69 CO 0.00 0.00 0.00 0.21 1.18 0.00 0.00 177.13 178.52 1pkr s LYS 70 N -1.84 1.45 0.00 3.49 2.47 0.13 -5.04 119.74 120.41 1pkr s LYS 70 Ca 0.32 -1.13 -0.04 0.00 -1.56 0.00 0.00 55.97 53.56 1pkr s LYS 70 Cb 0.21 -2.59 -0.02 0.00 -1.46 0.00 0.00 37.83 33.96 1pkr s LYS 70 CO 0.31 -0.71 0.91 -0.09 0.16 0.00 0.00 175.35 175.93 1pkr h ARG 71 N 7.92 -0.15 -5.07 4.03 2.43 -1.86 -3.36 114.38 118.32 1pkr h ARG 71 Ca -0.15 0.01 -0.44 0.00 -0.81 0.00 0.00 59.98 58.59 1pkr h ARG 71 Cb 1.06 0.03 -0.14 0.00 -0.42 0.00 0.00 29.97 30.50 1pkr h ARG 71 CO 0.44 -0.10 -0.59 1.52 -1.51 0.00 0.00 179.97 179.72 1pkr s TYR 72 N -3.04 1.78 -0.27 2.20 -0.85 -1.26 -0.38 117.35 115.52 1pkr s TYR 72 Ca -0.02 -1.10 -0.29 0.00 -0.52 0.00 0.00 57.07 55.13 1pkr s TYR 72 Cb 0.00 -1.12 0.18 0.00 0.38 0.00 0.00 41.96 41.41 1pkr s TYR 72 CO 0.07 -0.18 1.32 0.34 -1.52 0.00 0.00 175.55 175.58 1pkr s ASP 73 N -3.44 -0.07 0.80 -0.18 2.15 -1.15 -4.86 116.67 109.90 1pkr s ASP 73 Ca 0.35 0.08 -0.11 0.00 0.43 0.00 0.00 52.55 53.30 1pkr s ASP 73 Cb 0.07 0.06 0.07 0.00 -0.30 0.00 0.00 42.92 42.82 1pkr s ASP 73 CO 0.15 -0.07 1.09 -0.31 -0.17 0.00 0.00 175.17 175.86 1pkr s TYR 74 N -1.06 2.53 -0.01 -5.34 2.02 -1.26 -2.15 117.35 112.08 1pkr s TYR 74 Ca 0.08 1.50 0.03 0.00 -0.37 0.00 0.00 57.07 58.30 1pkr s TYR 74 Cb -0.01 -3.07 -0.03 0.00 -0.40 0.00 0.00 41.96 38.45 1pkr s TYR 74 CO -0.07 -1.91 -0.06 0.00 -1.57 0.00 0.00 175.55 171.94 1pkr s ASP 76 N -1.32 6.88 -0.18 0.00 2.15 -1.26 -4.79 116.67 118.14 1pkr s ASP 76 Ca 0.16 -2.53 -0.19 0.00 0.43 0.00 0.00 52.55 50.42 1pkr s ASP 76 Cb -0.11 -2.48 -0.03 0.00 -0.30 0.00 0.00 42.92 40.00 1pkr s ASP 76 CO 0.07 -1.00 0.56 -0.63 -0.17 0.00 0.00 175.17 173.99 1pkr s ILE 77 N 2.93 5.09 0.26 4.11 -1.09 -1.26 -5.01 121.20 126.23 1pkr s ILE 77 Ca 0.45 1.06 -0.30 0.00 -2.23 0.00 0.00 60.65 59.63 1pkr s ILE 77 Cb -0.01 -3.88 -0.13 0.00 -1.58 0.00 0.00 42.46 36.86 1pkr s ILE 77 CO 0.00 0.18 1.29 0.18 -1.23 0.00 0.00 174.94 175.37 1pkr n LEU 78 N 4.63 2.84 -4.75 2.97 4.32 -1.26 -4.58 117.00 121.17 1pkr n LEU 78 Ca -0.04 1.16 -0.41 0.00 -0.02 0.00 0.00 56.01 56.71 1pkr n LEU 78 Cb 0.50 -1.40 -0.03 0.00 -1.62 0.00 0.00 43.42 40.88 1pkr n LEU 78 CO 0.43 -0.71 0.94 -0.70 -1.22 0.00 0.00 177.39 176.13 1pkr s GLU 79 N -0.92 4.43 0.00 3.23 -6.30 -1.26 0.19 118.70 118.06 1pkr s GLU 79 Ca 0.64 2.04 0.23 0.00 -2.50 0.00 0.00 54.97 55.39 1pkr s GLU 79 Cb -0.66 -3.16 0.18 0.00 0.00 0.00 0.00 34.13 30.49 1pkr s GLU 79 CO 0.54 -0.15 1.24 0.00 0.02 0.00 0.00 175.26 176.92