#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3a9m s PHE 2 N 0.00 3.25 -0.22 0.00 2.19 -1.26 -4.66 117.98 117.28 3a9m s PHE 2 Ca 0.00 0.43 0.02 0.00 0.33 0.00 0.00 56.93 57.71 3a9m s PHE 2 Cb 0.00 -2.60 0.04 0.00 -1.31 0.00 0.00 43.02 39.15 3a9m s PHE 2 CO 0.00 -0.25 -0.15 0.08 1.83 0.00 0.00 175.22 176.73 3a9m s VAL 3 N 2.11 2.14 0.79 3.12 1.01 -1.26 -5.11 120.40 123.20 3a9m s VAL 3 Ca 0.16 -1.31 -0.14 0.00 0.00 0.00 0.00 61.98 60.69 3a9m s VAL 3 Cb -0.16 -2.09 0.07 0.00 0.00 0.00 0.00 36.38 34.19 3a9m s VAL 3 CO 0.10 0.23 1.15 0.61 0.00 0.00 0.00 175.10 177.19 3a9m n GLY 4 N 4.52 -0.10 3.77 4.51 0.00 -1.26 -4.90 105.19 111.72 3a9m n GLY 4 Ca -0.17 -0.46 -0.31 0.00 0.00 0.00 0.00 46.02 45.08 3a9m n GLY 4 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3a9m s LEU 5 N -5.11 3.79 0.95 0.99 1.02 -1.26 -5.12 118.68 113.94 3a9m s LEU 5 Ca 0.73 0.03 -0.12 0.00 0.02 0.00 0.00 54.13 54.80 3a9m s LEU 5 Cb -0.30 -2.37 0.16 0.00 0.02 0.00 0.00 46.19 43.70 3a9m s LEU 5 CO 0.51 0.21 1.09 -0.94 0.02 0.00 0.00 176.35 177.23 3a9m s SER 6 N -2.13 2.96 0.41 2.29 1.04 -1.26 -4.73 113.70 112.28 3a9m s SER 6 Ca 0.26 1.52 0.14 0.00 0.48 0.00 0.00 55.95 58.36 3a9m s SER 6 Cb -0.12 -2.19 0.87 0.00 0.10 0.00 0.00 66.02 64.67 3a9m s SER 6 CO 0.19 -2.97 1.90 -2.24 0.98 0.00 0.00 173.24 171.10 3a9m h ASP 7 N -1.78 0.00 -0.26 7.02 2.03 -2.00 0.41 116.42 121.85 3a9m h ASP 7 Ca -0.51 0.00 -0.04 0.00 -0.73 0.00 0.00 57.03 55.75 3a9m h ASP 7 Cb 1.29 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 39.78 3a9m h ASP 7 CO 0.53 0.28 0.02 0.77 -1.03 0.00 0.00 179.24 179.81 3a9m h SER 8 N 0.00 0.43 -0.51 4.15 4.64 -1.99 -0.65 113.55 119.63 3a9m h SER 8 Ca -0.00 -0.29 -0.08 0.00 -0.47 0.00 0.00 61.79 60.94 3a9m h SER 8 Cb 0.51 -0.12 -0.02 0.00 -0.31 0.00 0.00 62.40 62.46 3a9m h SER 8 CO 0.04 0.62 -0.01 -0.33 -0.87 0.00 0.00 176.83 176.27 3a9m h GLU 9 N 0.23 0.90 -0.53 4.77 5.08 -1.78 -0.23 114.58 123.02 3a9m h GLU 9 Ca 0.07 -0.29 0.08 0.00 -1.00 0.00 0.00 59.36 58.23 3a9m h GLU 9 Cb 0.39 -0.08 -0.07 0.00 0.50 0.00 0.00 28.75 29.49 3a9m h GLU 9 CO 0.01 0.94 0.16 0.93 -1.00 0.00 0.00 179.01 180.05 3a9m h GLU 10 N 0.77 0.31 -0.68 2.33 5.08 -0.20 -1.25 114.58 120.94 3a9m h GLU 10 Ca 0.14 -0.02 -0.08 0.00 -1.00 0.00 0.00 59.36 58.41 3a9m h GLU 10 Cb 0.53 -0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.69 3a9m h GLU 10 CO 0.03 0.21 0.13 -0.22 -1.00 0.00 0.00 179.01 178.16 3a9m h LYS 11 N 0.32 1.11 -0.62 2.33 1.63 -0.75 -2.38 116.57 118.22 3a9m h LYS 11 Ca 0.27 -0.29 -0.04 0.00 -0.85 0.00 0.00 60.65 59.74 3a9m h LYS 11 Cb 0.33 -0.14 -0.03 0.00 -0.60 0.00 0.00 32.23 31.80 3a9m h LYS 11 CO -0.30 1.01 0.22 -0.07 -3.45 0.00 0.00 179.45 176.86 3a9m h LEU 12 N 1.04 0.85 0.17 5.20 3.38 -0.66 -1.62 115.31 123.66 3a9m h LEU 12 Ca 0.21 -0.13 -0.01 0.00 0.09 0.00 0.00 57.88 58.04 3a9m h LEU 12 Cb 0.42 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 40.95 3a9m h LEU 12 CO 0.01 0.78 -0.08 0.58 0.09 0.00 0.00 178.44 179.82 3a9m h VAL 13 N 0.90 0.89 -0.51 1.22 2.07 -1.02 0.10 116.25 119.90 3a9m h VAL 13 Ca 0.21 -0.24 0.07 0.00 0.82 0.00 0.00 66.70 67.56 3a9m h VAL 13 Cb 0.22 1.04 -0.06 0.00 -1.52 0.00 0.00 31.29 30.97 3a9m h VAL 13 CO -0.01 0.06 0.17 -0.09 0.02 0.00 0.00 177.57 177.71 3a9m h ARG 14 N -0.34 0.33 -0.84 1.57 2.43 -1.29 -2.09 114.38 114.16 3a9m h ARG 14 Ca -0.02 -0.02 -0.01 0.00 -0.81 0.00 0.00 59.98 59.12 3a9m h ARG 14 Cb 0.26 -0.07 -0.04 0.00 -0.42 0.00 0.00 29.97 29.70 3a9m h ARG 14 CO 0.04 0.22 0.48 -0.44 -1.51 0.00 0.00 179.97 178.76 3a9m h ASP 15 N 0.34 1.03 -0.87 -3.80 3.32 -1.06 -2.01 116.42 113.37 3a9m h ASP 15 Ca 0.25 -0.08 0.05 0.00 0.02 0.00 0.00 57.03 57.26 3a9m h ASP 15 Cb 0.28 -0.26 -0.06 0.00 0.22 0.00 0.00 39.33 39.51 3a9m h ASP 15 CO -0.26 0.82 0.55 0.00 -1.72 0.00 0.00 179.24 178.63 3a9m h ALA 16 N 1.26 1.18 0.00 3.45 0.00 -0.50 -2.84 119.26 121.80 3a9m h ALA 16 Ca 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.19 3a9m h ALA 16 Cb -0.00 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 17.52 3a9m h ALA 16 CO -0.05 0.34 -0.26 1.87 0.00 0.00 0.00 179.25 181.15 3a9m n TRP 17 N -4.58 0.56 -0.20 0.00 -0.00 -0.81 -4.45 117.44 107.95 3a9m n TRP 17 Ca 0.12 0.16 -0.04 0.00 -0.00 0.00 0.00 57.50 57.74 3a9m n TRP 17 Cb 0.14 -0.70 0.06 0.00 -0.00 0.00 0.00 31.31 30.81 3a9m n TRP 17 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 177.69 177.69 3a9m h ALA 18 N 2.65 0.76 -0.91 5.87 0.00 -1.12 0.26 119.26 126.77 3a9m h ALA 18 Ca 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 54.91 54.96 3a9m h ALA 18 Cb 0.68 -0.17 -0.06 0.00 0.00 0.00 0.00 17.79 18.24 3a9m h ALA 18 CO 0.00 0.08 0.58 -1.35 0.00 0.00 0.00 179.25 178.55 3a9m h PRO 19 N 0.69 1.03 -0.45 0.00 0.11 -1.79 -1.63 132.00 129.96 3a9m h PRO 19 Ca 0.24 -0.06 -0.08 0.00 0.11 0.00 0.00 66.00 66.21 3a9m h PRO 19 Cb 0.04 -0.23 -0.02 0.00 0.11 0.00 0.00 31.00 30.90 3a9m h PRO 19 CO -0.11 0.68 -0.03 0.82 -0.21 0.00 0.00 178.00 179.15 3a9m h ILE 20 N 1.06 1.27 -0.90 4.15 2.04 -1.46 -2.99 117.51 120.68 3a9m h ILE 20 Ca 0.39 -1.09 0.14 0.00 1.00 0.00 0.00 64.86 65.29 3a9m h ILE 20 Cb 0.15 1.07 -0.07 0.00 -0.74 0.00 0.00 36.82 37.23 3a9m h ILE 20 CO -0.17 0.38 0.58 -0.74 0.00 0.00 0.00 178.15 178.20 3a9m h HIS 21 N 0.65 0.86 0.00 1.37 2.76 -0.10 -1.25 115.15 119.44 3a9m h HIS 21 Ca 0.12 0.02 0.00 0.00 -2.20 0.00 0.00 60.37 58.32 3a9m h HIS 21 Cb 0.54 -0.27 0.00 0.00 1.55 0.00 0.00 27.41 29.22 3a9m h HIS 21 CO 0.04 0.33 -0.10 0.41 -1.30 0.00 0.00 177.93 177.32 3a9m n GLY 22 N -1.42 -1.49 2.25 5.26 0.00 -0.65 -3.99 105.19 105.15 3a9m n GLY 22 Ca 0.17 -0.13 -0.17 0.00 0.00 0.00 0.00 46.02 45.89 3a9m n GLY 22 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3a9m n ASP 23 N -1.63 0.98 0.02 1.61 2.03 -0.56 -5.02 116.55 113.98 3a9m n ASP 23 Ca 0.06 -2.99 -0.13 0.00 0.52 0.00 0.00 54.79 52.25 3a9m n ASP 23 Cb 0.36 -0.61 -0.09 0.00 -0.72 0.00 0.00 41.12 40.06 3a9m n ASP 23 CO 0.00 0.00 0.00 -0.07 -1.92 0.00 0.00 177.20 175.21 3a9m h LEU 24 N 3.00 -0.03 -0.38 -2.67 3.38 -1.47 -1.70 115.31 115.44 3a9m h LEU 24 Ca 0.08 -0.31 -0.03 0.00 0.09 0.00 0.00 57.88 57.71 3a9m h LEU 24 Cb 0.98 0.01 -0.02 0.00 0.09 0.00 0.00 40.66 41.72 3a9m h LEU 24 CO 0.51 0.29 0.10 -0.61 0.09 0.00 0.00 178.44 178.82 3a9m h GLN 25 N -0.36 0.61 -0.03 1.13 5.75 -1.94 -1.24 115.11 119.02 3a9m h GLN 25 Ca -0.00 -0.14 0.01 0.00 -0.15 0.00 0.00 58.65 58.36 3a9m h GLN 25 Cb 0.34 -0.08 -0.01 0.00 1.07 0.00 0.00 27.48 28.80 3a9m h GLN 25 CO 0.01 0.63 -0.00 0.78 -2.65 0.00 0.00 178.83 177.59 3a9m h GLY 26 N 0.47 0.03 0.97 2.39 0.00 -1.94 -0.94 103.07 104.05 3a9m h GLY 26 Ca 0.12 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.44 3a9m h GLY 26 CO -0.00 -0.01 0.23 -0.91 0.00 0.00 0.00 176.54 175.85 3a9m h THR 27 N 0.01 1.19 -0.31 4.70 1.35 -1.33 -2.68 112.91 115.84 3a9m h THR 27 Ca 0.02 -0.54 0.04 0.00 -0.55 0.00 0.00 66.41 65.37 3a9m h THR 27 Cb 0.02 0.67 -0.04 0.00 -1.73 0.00 0.00 68.15 67.07 3a9m h THR 27 CO -0.03 0.21 0.09 0.00 -0.25 0.00 0.00 175.52 175.54 3a9m h ALA 28 N 1.07 0.34 -0.64 6.62 0.00 -1.02 -0.22 119.26 125.41 3a9m h ALA 28 Ca 0.16 0.04 0.05 0.00 0.00 0.00 0.00 54.91 55.16 3a9m h ALA 28 Cb 0.12 0.04 -0.05 0.00 0.00 0.00 0.00 17.79 17.90 3a9m h ALA 28 CO -0.02 -0.31 0.37 -0.91 0.00 0.00 0.00 179.25 178.37 3a9m h ASN 29 N 0.22 0.56 -0.08 0.00 2.35 -1.04 -0.58 115.58 117.00 3a9m h ASN 29 Ca 0.14 0.02 -0.02 0.00 -0.55 0.00 0.00 56.30 55.89 3a9m h ASN 29 Cb 0.12 -0.09 -0.00 0.00 0.05 0.00 0.00 38.32 38.40 3a9m h ASN 29 CO -0.16 0.37 -0.04 0.74 -1.65 0.00 0.00 177.43 176.69 3a9m h THR 30 N 0.69 1.33 -0.27 2.81 2.02 -1.13 -1.88 112.91 116.48 3a9m h THR 30 Ca 0.28 -1.08 -0.02 0.00 0.77 0.00 0.00 66.41 66.36 3a9m h THR 30 Cb 0.13 1.87 -0.01 0.00 -1.74 0.00 0.00 68.15 68.40 3a9m h THR 30 CO -0.16 0.30 0.09 0.58 0.37 0.00 0.00 175.52 176.70 3a9m h VAL 31 N -0.20 1.20 -0.48 3.16 2.07 -0.87 -0.99 116.25 120.13 3a9m h VAL 31 Ca 0.02 -0.63 -0.00 0.00 0.82 0.00 0.00 66.70 66.91 3a9m h VAL 31 Cb 0.50 1.10 -0.02 0.00 -1.52 0.00 0.00 31.29 31.35 3a9m h VAL 31 CO 0.01 0.21 0.28 0.15 0.02 0.00 0.00 177.57 178.24 3a9m h PHE 32 N 0.27 0.64 -0.19 1.57 3.57 -1.17 0.17 116.94 121.81 3a9m h PHE 32 Ca 0.09 -0.01 0.05 0.00 3.53 0.00 0.00 57.97 61.63 3a9m h PHE 32 Cb 0.24 -0.21 -0.06 0.00 2.79 0.00 0.00 35.95 38.71 3a9m h PHE 32 CO 0.00 0.46 -0.17 -0.92 -2.23 0.00 0.00 178.31 175.45 3a9m h TYR 33 N 0.64 -0.43 -0.50 0.41 3.20 -1.22 -1.34 116.97 117.73 3a9m h TYR 33 Ca 0.17 0.03 -0.03 0.00 3.14 0.00 0.00 58.73 62.04 3a9m h TYR 33 Cb 0.01 0.22 -0.02 0.00 1.54 0.00 0.00 36.73 38.48 3a9m h TYR 33 CO -0.03 -0.24 0.18 -0.91 -1.64 0.00 0.00 178.16 175.52 3a9m h ASN 34 N -0.18 0.66 0.21 -2.11 2.35 -0.66 -0.04 115.58 115.81 3a9m h ASN 34 Ca 0.12 -0.09 -0.01 0.00 -0.55 0.00 0.00 56.30 55.77 3a9m h ASN 34 Cb 0.36 -0.17 0.00 0.00 0.05 0.00 0.00 38.32 38.56 3a9m h ASN 34 CO -0.30 0.62 -0.10 0.22 -1.65 0.00 0.00 177.43 176.21 3a9m h TYR 35 N 0.71 -0.26 -0.01 1.19 3.20 -0.48 -0.95 116.97 120.36 3a9m h TYR 35 Ca 0.17 -0.01 -0.04 0.00 3.14 0.00 0.00 58.73 61.99 3a9m h TYR 35 Cb 0.18 0.09 -0.01 0.00 1.54 0.00 0.00 36.73 38.53 3a9m h TYR 35 CO 0.01 0.05 -0.17 -0.07 -1.64 0.00 0.00 178.16 176.34 3a9m h LEU 36 N -0.60 0.02 -0.19 2.82 3.38 -0.95 0.56 115.31 120.35 3a9m h LEU 36 Ca -0.03 -0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.86 3a9m h LEU 36 Cb 0.44 -0.01 -0.00 0.00 0.09 0.00 0.00 40.66 41.18 3a9m h LEU 36 CO 0.05 0.20 -0.20 0.50 0.09 0.00 0.00 178.44 179.07 3a9m h LYS 37 N 0.02 0.47 0.00 1.13 3.64 -0.98 -2.75 116.57 118.10 3a9m h LYS 37 Ca 0.00 -0.25 -0.21 0.00 -1.27 0.00 0.00 60.65 58.92 3a9m h LYS 37 Cb 0.32 0.01 -0.00 0.00 -0.41 0.00 0.00 32.23 32.15 3a9m h LYS 37 CO 0.02 0.83 -0.92 -0.22 -2.27 0.00 0.00 179.45 176.89 3a9m h LYS 38 N 0.13 0.31 -2.16 1.90 3.64 -0.98 -3.37 116.57 116.04 3a9m h LYS 38 Ca 0.03 -0.34 -0.58 0.00 -1.27 0.00 0.00 60.65 58.49 3a9m h LYS 38 Cb 0.75 0.10 -0.41 0.00 -0.41 0.00 0.00 32.23 32.25 3a9m h LYS 38 CO 0.05 1.04 -0.77 0.66 -2.27 0.00 0.00 179.45 178.16 3a9m n TYR 39 N -3.70 2.65 0.31 1.91 4.01 0.17 -4.97 117.16 117.54 3a9m n TYR 39 Ca -0.05 -3.97 0.19 0.00 -0.16 0.00 0.00 57.90 53.91 3a9m n TYR 39 Cb 0.83 -0.49 0.98 0.00 -0.31 0.00 0.00 39.34 40.35 3a9m n TYR 39 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 3a9m h PRO 40 N 3.68 0.00 -0.73 -0.72 0.13 -1.66 -2.65 132.00 130.06 3a9m h PRO 40 Ca 0.15 0.00 0.19 0.00 -0.87 0.00 0.00 66.00 65.46 3a9m h PRO 40 Cb 0.69 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 31.78 3a9m h PRO 40 CO 0.73 0.02 0.51 0.66 -0.23 0.00 0.00 178.00 179.69 3a9m h SER 41 N 0.00 0.14 0.35 1.44 4.64 -1.93 -2.07 113.55 116.12 3a9m h SER 41 Ca -0.00 0.01 -0.02 0.00 -0.47 0.00 0.00 61.79 61.31 3a9m h SER 41 Cb 0.20 -0.02 -0.00 0.00 -0.31 0.00 0.00 62.40 62.27 3a9m h SER 41 CO 0.00 0.07 -0.11 0.78 -0.87 0.00 0.00 176.83 176.70 3a9m h ASN 42 N 0.15 0.00 -0.84 4.97 4.21 -1.82 -3.25 115.58 118.99 3a9m h ASN 42 Ca 0.36 0.00 0.03 0.00 1.21 0.00 0.00 56.30 57.90 3a9m h ASN 42 Cb 1.19 0.00 -0.05 0.00 -1.12 0.00 0.00 38.32 38.34 3a9m h ASN 42 CO -0.05 0.11 0.54 -0.61 -1.29 0.00 0.00 177.43 176.12 3a9m h GLN 43 N 0.00 1.02 0.00 0.81 4.15 -1.59 -1.47 115.11 118.04 3a9m h GLN 43 Ca -0.00 -0.06 0.00 0.00 0.77 0.00 0.00 58.65 59.36 3a9m h GLN 43 Cb 0.31 -0.23 0.00 0.00 0.21 0.00 0.00 27.48 27.77 3a9m h GLN 43 CO 0.01 0.68 0.00 -0.44 -1.93 0.00 0.00 178.83 177.15 3a9m h ASP 44 N 1.06 0.00 0.58 -0.69 3.32 -1.76 -1.79 116.42 117.14 3a9m h ASP 44 Ca 0.34 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.39 3a9m h ASP 44 Cb 0.01 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.56 3a9m h ASP 44 CO -0.12 0.00 0.00 0.11 -1.72 0.00 0.00 179.24 177.51 3a9m h LYS 45 N 0.00 0.00 -4.38 3.56 1.79 -1.46 -3.39 116.57 112.69 3a9m h LYS 45 Ca 0.00 0.00 -0.72 0.00 -2.18 0.00 0.00 60.65 57.75 3a9m h LYS 45 Cb 0.04 0.00 -0.29 0.00 -1.58 0.00 0.00 32.23 30.40 3a9m h LYS 45 CO 0.00 0.00 -0.43 -0.06 -1.08 0.00 0.00 179.45 177.88 3a9m s PHE 46 N -3.42 3.39 0.36 -1.35 0.08 -0.67 -4.96 117.98 111.40 3a9m s PHE 46 Ca 0.02 -1.73 0.13 0.00 0.12 0.00 0.00 56.93 55.47 3a9m s PHE 46 Cb 0.09 -3.23 0.94 0.00 -0.57 0.00 0.00 43.02 40.24 3a9m s PHE 46 CO 0.36 -0.92 1.78 1.49 -0.10 0.00 0.00 175.22 177.83 3a9m h GLU 47 N 8.42 0.54 0.00 0.44 4.57 -1.85 0.24 114.58 126.94 3a9m h GLU 47 Ca -0.22 -0.03 -0.00 0.00 -1.18 0.00 0.00 59.36 57.93 3a9m h GLU 47 Cb 1.08 -0.12 -0.00 0.00 -0.16 0.00 0.00 28.75 29.54 3a9m h GLU 47 CO 0.81 0.36 -0.02 1.79 -1.18 0.00 0.00 179.01 180.77 3a9m h THR 48 N 0.56 0.06 0.00 0.32 1.35 -1.93 -3.13 112.91 110.14 3a9m h THR 48 Ca 0.57 -0.43 0.00 0.00 -0.55 0.00 0.00 66.41 66.01 3a9m h THR 48 Cb 1.19 1.40 0.00 0.00 -1.73 0.00 0.00 68.15 69.01 3a9m h THR 48 CO -0.33 0.02 -1.18 0.18 -0.25 0.00 0.00 175.52 173.96 3a9m n LEU 49 N -3.14 0.37 -4.73 3.87 4.77 0.76 -5.01 117.00 113.90 3a9m n LEU 49 Ca -0.00 -0.26 -0.42 0.00 -0.03 0.00 0.00 56.01 55.29 3a9m n LEU 49 Cb 0.25 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.32 3a9m n LEU 49 CO 0.26 0.09 1.30 1.17 -1.33 0.00 0.00 177.39 178.88 3a9m n LYS 50 N -1.68 2.69 -0.37 3.23 4.81 -0.59 -2.90 118.16 123.36 3a9m n LYS 50 Ca 0.00 0.96 0.00 0.00 -0.87 0.00 0.00 58.31 58.40 3a9m n LYS 50 Cb 0.31 -2.77 0.00 0.00 0.02 0.00 0.00 35.03 32.59 3a9m n LYS 50 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3a9m n GLY 51 N 3.10 0.97 3.70 3.14 0.00 -1.26 -5.05 105.19 109.79 3a9m n GLY 51 Ca 0.13 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.82 3a9m n GLY 51 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3a9m s HIS 52 N -2.87 3.12 0.33 1.61 3.76 -1.14 -5.10 115.29 115.00 3a9m s HIS 52 Ca 0.00 0.12 -0.28 0.00 -0.15 0.00 0.00 55.06 54.74 3a9m s HIS 52 Cb 0.00 -1.70 -0.12 0.00 1.11 0.00 0.00 32.58 31.87 3a9m s HIS 52 CO 0.00 0.48 1.35 -2.30 -0.85 0.00 0.00 174.74 173.42 3a9m n PRO 53 N 1.48 2.23 -0.36 8.40 -0.02 -1.26 -4.89 135.00 140.58 3a9m n PRO 53 Ca -0.15 0.78 0.02 0.00 -2.02 0.00 0.00 63.50 62.13 3a9m n PRO 53 Cb 0.53 -2.41 0.16 0.00 -0.02 0.00 0.00 33.50 31.76 3a9m n PRO 53 CO 0.00 0.00 0.00 1.25 1.98 0.00 0.00 175.50 178.73 3a9m h LEU 54 N 2.92 1.00 -2.01 2.45 5.85 -1.98 -1.67 115.31 121.87 3a9m h LEU 54 Ca -0.47 0.01 -0.02 0.00 0.84 0.00 0.00 57.88 58.24 3a9m h LEU 54 Cb 1.27 -0.21 -0.00 0.00 0.37 0.00 0.00 40.66 42.09 3a9m h LEU 54 CO 0.65 0.65 -0.09 0.44 -0.34 0.00 0.00 178.44 179.75 3a9m h ASP 55 N 1.15 0.00 0.97 1.25 3.32 -2.01 -0.09 116.42 121.01 3a9m h ASP 55 Ca 0.41 0.00 -0.21 0.00 0.02 0.00 0.00 57.03 57.25 3a9m h ASP 55 Cb 0.13 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 39.65 3a9m h ASP 55 CO -0.16 0.09 -1.04 -0.33 -1.72 0.00 0.00 179.24 176.07 3a9m h GLU 56 N 0.00 0.00 0.00 3.56 5.08 -1.68 -3.36 114.58 118.18 3a9m h GLU 56 Ca -0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 3a9m h GLU 56 Cb 0.30 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.55 3a9m h GLU 56 CO 0.01 0.95 -1.18 1.55 -1.00 0.00 0.00 179.01 179.34 3a9m n VAL 57 N -3.32 0.31 0.26 3.13 3.14 -0.69 -4.46 118.33 116.70 3a9m n VAL 57 Ca -0.01 -0.41 0.09 0.00 -2.96 0.00 0.00 64.34 61.05 3a9m n VAL 57 Cb 0.94 -0.05 0.66 0.00 -1.06 0.00 0.00 33.84 34.33 3a9m n VAL 57 CO 0.00 0.00 0.00 0.07 -6.46 0.00 0.00 176.83 170.44 3a9m h LYS 58 N 0.00 0.00 -0.01 1.45 2.10 -1.19 -2.46 116.57 116.46 3a9m h LYS 58 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3a9m h LYS 58 Cb 0.88 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.21 3a9m h LYS 58 CO 0.00 0.07 -0.05 -0.25 -2.00 0.00 0.00 179.45 177.22 3a9m n ASP 59 N -4.24 1.53 -4.78 7.07 8.00 -1.26 -4.73 116.55 118.14 3a9m n ASP 59 Ca -0.03 -1.42 -0.36 0.00 0.71 0.00 0.00 54.79 53.69 3a9m n ASP 59 Cb 0.15 0.03 -0.02 0.00 -0.02 0.00 0.00 41.12 41.26 3a9m n ASP 59 CO 0.00 0.00 0.00 0.42 -0.39 0.00 0.00 177.20 177.23 3a9m s THR 60 N -2.10 3.49 0.33 -3.53 -4.23 -0.93 -4.95 115.64 103.71 3a9m s THR 60 Ca 0.34 1.06 0.04 0.00 -1.18 0.00 0.00 61.69 61.96 3a9m s THR 60 Cb 0.21 -3.51 0.29 0.00 1.34 0.00 0.00 72.50 70.83 3a9m s THR 60 CO 0.37 -0.07 1.90 0.00 -0.54 0.00 0.00 174.62 176.28 3a9m h ALA 61 N 2.02 1.64 -0.08 3.99 0.00 -1.93 -2.59 119.26 122.31 3a9m h ALA 61 Ca -0.49 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.41 3a9m h ALA 61 Cb 1.23 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 18.81 3a9m h ALA 61 CO 0.60 0.18 0.02 -0.97 0.00 0.00 0.00 179.25 179.09 3a9m h ASN 62 N 0.87 0.12 -0.60 0.00 -0.73 -1.92 0.95 115.58 114.27 3a9m h ASN 62 Ca 0.40 -0.21 0.11 0.00 1.87 0.00 0.00 56.30 58.47 3a9m h ASN 62 Cb 0.39 -0.03 -0.08 0.00 0.27 0.00 0.00 38.32 38.86 3a9m h ASN 62 CO -0.17 0.29 0.15 0.15 -0.37 0.00 0.00 177.43 177.48 3a9m h PHE 63 N -0.06 0.24 -0.29 0.67 3.57 -1.74 -1.60 116.94 117.73 3a9m h PHE 63 Ca 0.03 0.03 -0.12 0.00 3.53 0.00 0.00 57.97 61.44 3a9m h PHE 63 Cb 0.22 -0.02 -0.01 0.00 2.79 0.00 0.00 35.95 38.93 3a9m h PHE 63 CO -0.00 -0.01 -0.32 0.87 -2.23 0.00 0.00 178.31 176.62 3a9m h LYS 64 N 0.29 0.62 -0.11 1.11 1.57 -1.21 -0.75 116.57 118.08 3a9m h LYS 64 Ca 0.31 -0.28 0.03 0.00 -1.87 0.00 0.00 60.65 58.85 3a9m h LYS 64 Cb 0.45 -0.01 -0.04 0.00 0.08 0.00 0.00 32.23 32.71 3a9m h LYS 64 CO -0.38 0.87 -0.11 1.25 -0.57 0.00 0.00 179.45 180.51 3a9m h LEU 65 N 0.53 -0.34 0.23 2.94 5.85 -0.36 0.78 115.31 124.95 3a9m h LEU 65 Ca 0.06 0.07 0.00 0.00 0.84 0.00 0.00 57.88 58.85 3a9m h LEU 65 Cb 0.81 0.17 -0.02 0.00 0.37 0.00 0.00 40.66 41.99 3a9m h LEU 65 CO 0.07 -0.15 -0.23 0.40 -0.34 0.00 0.00 178.44 178.19 3a9m h ILE 66 N -0.13 0.50 -0.58 4.05 2.04 -1.10 -0.45 117.51 121.84 3a9m h ILE 66 Ca 0.08 0.00 0.01 0.00 1.00 0.00 0.00 64.86 65.95 3a9m h ILE 66 Cb 0.25 0.50 -0.03 0.00 -0.74 0.00 0.00 36.82 36.79 3a9m h ILE 66 CO -0.19 0.00 0.38 0.00 0.00 0.00 0.00 178.15 178.33 3a9m h ALA 67 N 0.19 0.74 -0.54 1.87 0.00 -1.04 -2.59 119.26 117.90 3a9m h ALA 67 Ca -0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 3a9m h ALA 67 Cb 0.46 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 18.01 3a9m h ALA 67 CO -0.05 0.15 0.18 0.78 0.00 0.00 0.00 179.25 180.30 3a9m h GLY 68 N 0.76 0.85 1.70 0.00 0.00 -0.65 -2.77 103.07 102.96 3a9m h GLY 68 Ca 0.22 -0.45 -0.12 0.00 0.00 0.00 0.00 47.33 46.98 3a9m h GLY 68 CO -0.06 0.43 -0.44 3.21 0.00 0.00 0.00 176.54 179.67 3a9m h ARG 69 N 0.78 0.33 -0.04 4.80 3.08 -0.67 -0.83 114.38 121.82 3a9m h ARG 69 Ca 0.18 -0.17 0.02 0.00 0.07 0.00 0.00 59.98 60.08 3a9m h ARG 69 Cb 0.21 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.25 3a9m h ARG 69 CO -0.01 0.71 -0.07 0.82 -1.07 0.00 0.00 179.97 180.35 3a9m h ILE 70 N 0.27 0.80 -0.15 2.04 2.04 -1.38 -2.71 117.51 118.43 3a9m h ILE 70 Ca 0.02 0.00 -0.11 0.00 1.00 0.00 0.00 64.86 65.77 3a9m h ILE 70 Cb 0.89 0.80 -0.01 0.00 -0.74 0.00 0.00 36.82 37.76 3a9m h ILE 70 CO 0.07 0.00 -0.40 -0.26 0.00 0.00 0.00 178.15 177.56 3a9m h PHE 71 N -0.10 0.38 -0.70 1.37 -1.00 -1.27 -2.38 116.94 113.24 3a9m h PHE 71 Ca 0.04 -0.10 0.04 0.00 2.81 0.00 0.00 57.97 60.76 3a9m h PHE 71 Cb 0.17 -0.09 -0.05 0.00 3.61 0.00 0.00 35.95 39.59 3a9m h PHE 71 CO -0.16 0.68 0.42 1.15 -1.61 0.00 0.00 178.31 178.80 3a9m h THR 72 N 0.27 1.06 0.18 -1.55 2.02 -1.07 0.08 112.91 113.92 3a9m h THR 72 Ca 0.03 -0.28 -0.00 0.00 0.77 0.00 0.00 66.41 66.92 3a9m h THR 72 Cb 0.83 0.17 -0.01 0.00 -1.74 0.00 0.00 68.15 67.40 3a9m h THR 72 CO 0.07 0.15 -0.14 0.40 0.37 0.00 0.00 175.52 176.37 3a9m h ILE 73 N 0.82 0.71 -0.86 3.11 1.08 -1.11 -0.69 117.51 120.56 3a9m h ILE 73 Ca 0.29 0.00 -0.02 0.00 -0.39 0.00 0.00 64.86 64.74 3a9m h ILE 73 Cb 0.07 0.71 -0.04 0.00 -3.07 0.00 0.00 36.82 34.48 3a9m h ILE 73 CO -0.13 0.00 0.45 -0.26 -0.69 0.00 0.00 178.15 177.52 3a9m h PHE 74 N -0.32 1.20 -0.59 1.37 0.04 -1.24 -0.08 116.94 117.31 3a9m h PHE 74 Ca -0.01 -0.04 0.09 0.00 2.80 0.00 0.00 57.97 60.81 3a9m h PHE 74 Cb 0.29 -0.38 -0.07 0.00 2.20 0.00 0.00 35.95 37.99 3a9m h PHE 74 CO -0.10 0.85 0.23 0.22 -0.60 0.00 0.00 178.31 178.90 3a9m h ASP 75 N 1.21 0.23 -0.04 2.17 3.58 -0.71 0.50 116.42 123.36 3a9m h ASP 75 Ca 0.30 0.07 -0.12 0.00 0.42 0.00 0.00 57.03 57.71 3a9m h ASP 75 Cb 0.06 0.05 -0.01 0.00 1.72 0.00 0.00 39.33 41.15 3a9m h ASP 75 CO -0.04 0.14 -0.34 0.78 -2.88 0.00 0.00 179.24 176.90 3a9m h ASN 76 N 0.41 0.54 -0.50 2.28 2.35 -0.35 -0.83 115.58 119.49 3a9m h ASN 76 Ca 0.30 -0.22 -0.07 0.00 -0.55 0.00 0.00 56.30 55.76 3a9m h ASN 76 Cb 0.35 -0.15 -0.02 0.00 0.05 0.00 0.00 38.32 38.55 3a9m h ASN 76 CO -0.29 0.84 0.06 0.00 -1.65 0.00 0.00 177.43 176.39 3a9m h VAL 78 N 0.71 1.18 -0.37 0.00 2.07 -0.66 -1.05 116.25 118.12 3a9m h VAL 78 Ca 0.15 -0.47 0.06 0.00 0.82 0.00 0.00 66.70 67.26 3a9m h VAL 78 Cb 0.43 0.58 -0.02 0.00 -1.52 0.00 0.00 31.29 30.77 3a9m h VAL 78 CO 0.01 0.19 0.25 0.11 0.02 0.00 0.00 177.57 178.16 3a9m h LYS 79 N 0.65 0.26 -0.68 1.57 1.57 -0.99 -2.64 116.57 116.31 3a9m h LYS 79 Ca 0.17 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.94 3a9m h LYS 79 Cb 0.07 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.32 3a9m h LYS 79 CO -0.03 0.17 0.00 0.09 -0.57 0.00 0.00 179.45 179.11 3a9m n ASN 80 N -4.48 4.46 0.17 0.86 3.02 -0.62 -4.65 115.26 114.01 3a9m n ASN 80 Ca 0.04 -2.28 0.09 0.00 -0.03 0.00 0.00 54.58 52.40 3a9m n ASN 80 Cb 0.25 -0.54 0.60 0.00 -0.61 0.00 0.00 39.78 39.48 3a9m n ASN 80 CO 0.00 0.00 0.00 1.62 -2.62 0.00 0.00 177.26 176.26 3a9m h VAL 81 N 4.14 0.98 -0.01 2.41 3.04 -0.84 -0.45 116.25 125.52 3a9m h VAL 81 Ca 0.00 -0.04 0.00 0.00 -1.01 0.00 0.00 66.70 65.65 3a9m h VAL 81 Cb 1.28 0.85 0.00 0.00 -2.01 0.00 0.00 31.29 31.41 3a9m h VAL 81 CO 0.14 0.02 0.00 0.61 -1.01 0.00 0.00 177.57 177.34 3a9m n GLY 82 N -1.54 -0.55 2.81 3.17 0.00 -1.26 -4.58 105.19 103.23 3a9m n GLY 82 Ca 0.00 -0.30 -0.30 0.00 0.00 0.00 0.00 46.02 45.42 3a9m n GLY 82 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3a9m s ASN 83 N -1.98 4.01 0.18 1.61 2.47 -0.18 -5.03 114.94 116.02 3a9m s ASN 83 Ca 0.43 -2.48 -0.22 0.00 0.42 0.00 0.00 52.86 51.01 3a9m s ASN 83 Cb 0.21 -1.22 0.10 0.00 -1.45 0.00 0.00 41.25 38.89 3a9m s ASN 83 CO 0.35 -0.30 1.59 0.44 -3.72 0.00 0.00 177.10 175.46 3a9m h ASP 84 N 7.03 -1.10 -0.59 -4.21 3.32 -1.81 0.13 116.42 119.19 3a9m h ASP 84 Ca -0.05 0.21 -0.04 0.00 0.02 0.00 0.00 57.03 57.17 3a9m h ASP 84 Cb 0.95 0.53 -0.03 0.00 0.22 0.00 0.00 39.33 41.00 3a9m h ASP 84 CO 0.53 -0.31 0.23 0.11 -1.72 0.00 0.00 179.24 178.08 3a9m h LYS 85 N -0.20 0.92 -0.16 3.56 1.57 -1.92 -0.14 116.57 120.20 3a9m h LYS 85 Ca 0.21 -0.16 -0.16 0.00 -1.87 0.00 0.00 60.65 58.67 3a9m h LYS 85 Cb 0.54 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.69 3a9m h LYS 85 CO -0.61 0.77 -0.58 0.78 -0.57 0.00 0.00 179.45 179.24 3a9m h GLY 86 N 1.01 0.55 0.79 3.86 0.00 -1.56 -0.78 103.07 106.93 3a9m h GLY 86 Ca 0.21 -0.65 -0.00 0.00 0.00 0.00 0.00 47.33 46.88 3a9m h GLY 86 CO -0.02 0.59 0.01 -2.75 0.00 0.00 0.00 176.54 174.37 3a9m h PHE 87 N 0.38 0.05 -0.70 5.60 3.57 -0.60 -1.90 116.94 123.34 3a9m h PHE 87 Ca 0.00 -0.01 0.07 0.00 3.53 0.00 0.00 57.97 61.56 3a9m h PHE 87 Cb 1.12 -0.01 -0.06 0.00 2.79 0.00 0.00 35.95 39.78 3a9m h PHE 87 CO 0.04 0.25 0.38 1.96 -2.23 0.00 0.00 178.31 178.72 3a9m h GLN 88 N -0.17 0.67 -0.78 1.11 4.20 -0.97 -2.72 115.11 116.44 3a9m h GLN 88 Ca 0.01 -0.04 -0.01 0.00 0.06 0.00 0.00 58.65 58.67 3a9m h GLN 88 Cb 0.23 -0.15 -0.04 0.00 0.30 0.00 0.00 27.48 27.82 3a9m h GLN 88 CO 0.00 0.44 0.46 -0.22 -0.67 0.00 0.00 178.83 178.84 3a9m h LYS 89 N 0.69 1.07 -0.66 1.46 3.64 -0.99 0.31 116.57 122.08 3a9m h LYS 89 Ca 0.32 -0.11 0.11 0.00 -1.27 0.00 0.00 60.65 59.71 3a9m h LYS 89 Cb 0.23 -0.22 -0.08 0.00 -0.41 0.00 0.00 32.23 31.75 3a9m h LYS 89 CO -0.20 0.77 0.25 0.28 -2.27 0.00 0.00 179.45 178.27 3a9m h VAL 90 N 1.07 0.72 -0.05 2.00 2.07 -1.04 -1.49 116.25 119.53 3a9m h VAL 90 Ca 0.28 -0.14 -0.10 0.00 0.82 0.00 0.00 66.70 67.56 3a9m h VAL 90 Cb -0.01 0.27 0.01 0.00 -1.52 0.00 0.00 31.29 30.03 3a9m h VAL 90 CO -0.05 0.08 -0.36 0.40 0.02 0.00 0.00 177.57 177.66 3a9m h ILE 91 N 0.41 1.44 -0.50 4.57 2.04 -1.23 -2.71 117.51 121.54 3a9m h ILE 91 Ca 0.35 -1.82 0.10 0.00 1.00 0.00 0.00 64.86 64.48 3a9m h ILE 91 Cb 0.47 2.45 -0.08 0.00 -0.74 0.00 0.00 36.82 38.91 3a9m h ILE 91 CO -0.35 0.52 -0.01 0.00 0.00 0.00 0.00 178.15 178.31 3a9m h ALA 92 N 0.38 0.46 -0.24 1.87 0.00 -0.15 0.50 119.26 122.08 3a9m h ALA 92 Ca -0.03 0.15 -0.08 0.00 0.00 0.00 0.00 54.91 54.95 3a9m h ALA 92 Cb 1.04 0.27 -0.01 0.00 0.00 0.00 0.00 17.79 19.08 3a9m h ALA 92 CO 0.07 -0.39 -0.22 -0.44 0.00 0.00 0.00 179.25 178.27 3a9m h ASP 93 N 0.10 0.43 1.88 0.00 3.32 -1.29 -2.57 116.42 118.29 3a9m h ASP 93 Ca 0.25 -0.13 0.00 0.00 0.02 0.00 0.00 57.03 57.17 3a9m h ASP 93 Cb 0.38 -0.12 0.00 0.00 0.22 0.00 0.00 39.33 39.81 3a9m h ASP 93 CO -0.43 0.65 -0.08 0.00 -1.72 0.00 0.00 179.24 177.67 3a9m h MET 94 N 0.39 0.00 -0.14 3.56 -0.00 -1.05 -3.32 114.93 114.36 3a9m h MET 94 Ca 0.06 0.00 -0.09 0.00 -0.00 0.00 0.00 59.70 59.68 3a9m h MET 94 Cb 0.60 0.00 -0.01 0.00 -0.00 0.00 0.00 31.60 32.19 3a9m h MET 94 CO 0.04 0.00 -0.29 0.66 -0.00 0.00 0.00 176.91 177.32 3a9m h SER 95 N 0.00 0.27 -0.13 -0.10 4.64 -0.49 -3.35 113.55 114.39 3a9m h SER 95 Ca 0.00 -0.09 0.05 0.00 -0.47 0.00 0.00 61.79 61.28 3a9m h SER 95 Cb 0.98 -0.07 -0.06 0.00 -0.31 0.00 0.00 62.40 62.93 3a9m h SER 95 CO 0.00 0.56 -0.33 1.23 -0.87 0.00 0.00 176.83 177.43 3a9m h GLY 96 N 1.04 -0.45 2.00 -0.77 0.00 -1.66 0.07 103.07 103.30 3a9m h GLY 96 Ca 0.03 0.40 0.00 0.00 0.00 0.00 0.00 47.33 47.76 3a9m h GLY 96 CO 0.05 -0.22 0.00 -2.55 0.00 0.00 0.00 176.54 173.82 3a9m h PRO 97 N -0.40 0.00 0.00 4.80 0.11 -1.83 -2.64 132.00 132.04 3a9m h PRO 97 Ca 0.09 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.20 3a9m h PRO 97 Cb 0.55 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.66 3a9m h PRO 97 CO -0.35 0.00 -0.73 0.45 -0.21 0.00 0.00 178.00 177.16 3a9m h HIS 98 N 0.00 0.00 -3.20 0.65 3.86 -1.18 -3.45 115.15 111.83 3a9m h HIS 98 Ca 0.00 0.00 -0.56 0.00 -1.16 0.00 0.00 60.37 58.65 3a9m h HIS 98 Cb 0.14 0.00 0.09 0.00 1.06 0.00 0.00 27.41 28.70 3a9m h HIS 98 CO 0.00 0.00 0.71 0.28 0.86 0.00 0.00 177.93 179.78 3a9m n VAL 99 N -2.45 1.34 -1.17 2.45 0.31 -0.91 -1.42 118.33 116.49 3a9m n VAL 99 Ca 0.02 -0.34 -0.06 0.00 -0.01 0.00 0.00 64.34 63.95 3a9m n VAL 99 Cb 0.50 -1.74 -0.03 0.00 -0.91 0.00 0.00 33.84 31.66 3a9m n VAL 99 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3a9m n ALA 100 N 1.46 -0.09 -2.22 3.52 0.00 -1.26 -4.94 120.51 116.97 3a9m n ALA 100 Ca 0.08 0.09 -0.38 0.00 0.00 0.00 0.00 53.44 53.23 3a9m n ALA 100 Cb 0.35 -1.53 -0.06 0.00 0.00 0.00 0.00 19.45 18.21 3a9m n ALA 100 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 3a9m s ARG 101 N -2.36 4.24 -1.43 0.00 0.52 -0.50 -4.93 118.95 114.47 3a9m s ARG 101 Ca 0.00 0.79 -0.11 0.00 -0.52 0.00 0.00 55.73 55.89 3a9m s ARG 101 Cb 0.00 -3.16 0.05 0.00 0.52 0.00 0.00 34.95 32.36 3a9m s ARG 101 CO 0.00 0.58 2.33 -0.35 0.02 0.00 0.00 175.30 177.88 3a9m n PRO 102 N 1.47 3.47 -4.99 3.54 -0.04 -1.26 -4.83 135.00 132.37 3a9m n PRO 102 Ca -0.08 -2.86 -0.32 0.00 -0.04 0.00 0.00 63.50 60.19 3a9m n PRO 102 Cb 0.51 -3.00 -0.17 0.00 -0.04 0.00 0.00 33.50 30.80 3a9m n PRO 102 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 3a9m s ILE 103 N 1.67 2.19 0.60 0.52 1.01 -1.26 -5.08 121.20 120.84 3a9m s ILE 103 Ca 0.51 -0.96 -0.13 0.00 0.00 0.00 0.00 60.65 60.07 3a9m s ILE 103 Cb 0.14 -1.86 -0.04 0.00 0.01 0.00 0.00 42.46 40.71 3a9m s ILE 103 CO -0.06 0.55 1.02 0.42 0.00 0.00 0.00 174.94 176.87 3a9m s THR 104 N 0.50 4.50 0.39 2.92 -4.23 -1.26 -4.94 115.64 113.52 3a9m s THR 104 Ca -0.14 0.95 0.08 0.00 -1.18 0.00 0.00 61.69 61.40 3a9m s THR 104 Cb -0.17 -3.73 0.30 0.00 1.34 0.00 0.00 72.50 70.24 3a9m s THR 104 CO 0.05 -0.93 1.97 0.45 -0.54 0.00 0.00 174.62 175.62 3a9m h HIS 105 N 0.04 0.65 -0.56 3.99 3.86 -2.00 -1.87 115.15 119.26 3a9m h HIS 105 Ca -0.45 0.02 0.08 0.00 -1.16 0.00 0.00 60.37 58.85 3a9m h HIS 105 Cb 1.19 -0.21 -0.06 0.00 1.06 0.00 0.00 27.41 29.39 3a9m h HIS 105 CO 0.64 0.33 0.22 0.78 0.86 0.00 0.00 177.93 180.77 3a9m h GLY 106 N 0.63 0.77 1.02 2.45 0.00 -1.98 0.54 103.07 106.51 3a9m h GLY 106 Ca 0.29 -0.13 -0.05 0.00 0.00 0.00 0.00 47.33 47.44 3a9m h GLY 106 CO -0.09 0.02 0.19 1.76 0.00 0.00 0.00 176.54 178.41 3a9m h SER 107 N 0.42 0.92 -0.10 0.19 0.02 -1.71 0.20 113.55 113.49 3a9m h SER 107 Ca 0.27 -0.21 -0.01 0.00 -0.84 0.00 0.00 61.79 61.00 3a9m h SER 107 Cb 0.29 -0.24 -0.00 0.00 0.14 0.00 0.00 62.40 62.59 3a9m h SER 107 CO -0.26 0.89 0.02 1.88 -1.14 0.00 0.00 176.83 178.22 3a9m h TYR 108 N 0.91 0.18 -0.71 3.45 0.05 -1.27 -2.48 116.97 117.09 3a9m h TYR 108 Ca 0.20 -0.02 0.10 0.00 0.05 0.00 0.00 58.73 59.06 3a9m h TYR 108 Cb 0.30 -0.05 -0.05 0.00 1.01 0.00 0.00 36.73 37.95 3a9m h TYR 108 CO 0.02 0.36 0.47 -0.91 -1.05 0.00 0.00 178.16 177.06 3a9m h ASN 109 N -0.06 0.51 -0.34 3.88 2.35 -0.67 -1.56 115.58 119.69 3a9m h ASN 109 Ca 0.03 0.01 -0.04 0.00 -0.55 0.00 0.00 56.30 55.75 3a9m h ASN 109 Cb 0.28 -0.09 -0.01 0.00 0.05 0.00 0.00 38.32 38.55 3a9m h ASN 109 CO 0.00 0.30 0.04 0.44 -1.65 0.00 0.00 177.43 176.56 3a9m h ASP 110 N 0.57 0.55 -0.54 5.81 3.32 -0.43 -1.42 116.42 124.27 3a9m h ASP 110 Ca 0.33 -0.27 0.01 0.00 0.02 0.00 0.00 57.03 57.12 3a9m h ASP 110 Cb 0.53 -0.15 -0.03 0.00 0.22 0.00 0.00 39.33 39.90 3a9m h ASP 110 CO -0.11 0.68 0.34 0.25 -1.72 0.00 0.00 179.24 178.69 3a9m h LEU 111 N 0.39 0.58 -0.69 1.55 5.85 -1.00 -1.91 115.31 120.09 3a9m h LEU 111 Ca 0.10 -0.01 0.12 0.00 0.84 0.00 0.00 57.88 58.93 3a9m h LEU 111 Cb 0.38 -0.14 -0.08 0.00 0.37 0.00 0.00 40.66 41.19 3a9m h LEU 111 CO 0.01 0.42 0.27 -0.09 -0.34 0.00 0.00 178.44 178.71 3a9m h ARG 112 N 0.70 0.43 -0.54 1.25 2.43 -0.84 -1.11 114.38 116.70 3a9m h ARG 112 Ca 0.20 -0.03 -0.11 0.00 -0.81 0.00 0.00 59.98 59.23 3a9m h ARG 112 Cb -0.04 -0.10 -0.02 0.00 -0.42 0.00 0.00 29.97 29.39 3a9m h ARG 112 CO -0.06 0.28 -0.11 0.78 -1.51 0.00 0.00 179.97 179.35 3a9m h GLY 113 N 0.44 1.11 1.01 2.80 0.00 -0.79 -0.43 103.07 107.21 3a9m h GLY 113 Ca 0.36 -0.89 -0.01 0.00 0.00 0.00 0.00 47.33 46.79 3a9m h GLY 113 CO -0.35 0.82 0.45 -2.08 0.00 0.00 0.00 176.54 175.38 3a9m h VAL 114 N 0.91 1.22 0.01 4.60 2.07 -0.73 -0.21 116.25 124.13 3a9m h VAL 114 Ca 0.14 -0.51 -0.00 0.00 0.82 0.00 0.00 66.70 67.15 3a9m h VAL 114 Cb 0.68 0.16 0.00 0.00 -1.52 0.00 0.00 31.29 30.60 3a9m h VAL 114 CO 0.05 0.24 -0.01 0.40 0.02 0.00 0.00 177.57 178.27 3a9m h ILE 115 N 1.06 1.01 -0.30 4.57 2.04 -0.91 -2.09 117.51 122.90 3a9m h ILE 115 Ca 0.28 -0.09 0.05 0.00 1.00 0.00 0.00 64.86 66.10 3a9m h ILE 115 Cb -0.02 1.07 -0.05 0.00 -0.74 0.00 0.00 36.82 37.09 3a9m h ILE 115 CO -0.05 0.02 -0.01 0.22 0.00 0.00 0.00 178.15 178.33 3a9m h TYR 116 N -0.06 -0.03 -0.05 1.37 3.20 -0.78 -2.30 116.97 118.32 3a9m h TYR 116 Ca -0.00 0.02 -0.04 0.00 3.14 0.00 0.00 58.73 61.85 3a9m h TYR 116 Cb 0.05 0.06 -0.01 0.00 1.54 0.00 0.00 36.73 38.37 3a9m h TYR 116 CO -0.07 -0.06 -0.17 -0.44 -1.64 0.00 0.00 178.16 175.78 3a9m h ASP 117 N 0.08 0.07 0.89 -2.11 3.32 -0.89 -1.74 116.42 116.04 3a9m h ASP 117 Ca 0.14 -0.01 -0.04 0.00 0.02 0.00 0.00 57.03 57.14 3a9m h ASP 117 Cb 0.20 -0.02 -0.01 0.00 0.22 0.00 0.00 39.33 39.72 3a9m h ASP 117 CO -0.25 0.25 -0.19 0.77 -1.72 0.00 0.00 179.24 178.10 3a9m h SER 118 N 0.07 0.00 1.09 6.45 4.64 -0.80 -3.23 113.55 121.76 3a9m h SER 118 Ca 0.01 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.33 3a9m h SER 118 Cb 0.35 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.44 3a9m h SER 118 CO 0.02 0.19 -0.71 0.24 -0.87 0.00 0.00 176.83 175.70 3a9m h MET 119 N 0.00 0.00 -6.59 4.77 2.86 -1.13 -3.48 114.93 111.36 3a9m h MET 119 Ca -0.00 0.00 -0.52 0.00 -2.06 0.00 0.00 59.70 57.12 3a9m h MET 119 Cb 0.69 0.00 -0.05 0.00 0.06 0.00 0.00 31.60 32.29 3a9m h MET 119 CO 0.02 0.00 -0.92 0.72 1.06 0.00 0.00 176.91 177.79 3a9m n HIS 120 N -2.52 -1.60 -2.76 -0.22 -0.00 -1.22 -4.90 115.22 102.00 3a9m n HIS 120 Ca 0.02 0.61 -0.36 0.00 -0.00 0.00 0.00 57.72 57.98 3a9m n HIS 120 Cb 0.50 -3.45 -0.06 0.00 -0.00 0.00 0.00 29.99 26.98 3a9m n HIS 120 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 3a9m s LEU 121 N -7.00 4.27 1.09 2.41 1.43 -1.26 -5.07 118.68 114.54 3a9m s LEU 121 Ca 0.13 1.85 -0.16 0.00 -1.03 0.00 0.00 54.13 54.91 3a9m s LEU 121 Cb -0.05 -4.10 0.23 0.00 0.03 0.00 0.00 46.19 42.30 3a9m s LEU 121 CO 0.91 -0.15 1.14 1.51 0.23 0.00 0.00 176.35 179.98 3a9m s ASP 122 N -1.67 1.93 0.36 2.29 1.47 -1.26 -4.75 116.67 115.03 3a9m s ASP 122 Ca 0.52 0.75 0.14 0.00 1.18 0.00 0.00 52.55 55.14 3a9m s ASP 122 Cb -0.18 -1.11 0.68 0.00 -0.34 0.00 0.00 42.92 41.97 3a9m s ASP 122 CO 0.23 -3.51 1.79 0.77 0.68 0.00 0.00 175.17 175.12 3a9m h SER 123 N -2.16 0.00 0.09 2.11 4.64 -1.98 -0.28 113.55 115.97 3a9m h SER 123 Ca -0.48 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 60.84 3a9m h SER 123 Cb 1.30 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.39 3a9m h SER 123 CO 0.44 0.41 -0.04 0.74 -0.87 0.00 0.00 176.83 177.50 3a9m h THR 124 N 0.00 1.09 -0.50 2.95 2.02 -2.00 -1.63 112.91 114.84 3a9m h THR 124 Ca -0.00 -0.73 -0.02 0.00 0.77 0.00 0.00 66.41 66.43 3a9m h THR 124 Cb 0.75 1.56 -0.02 0.00 -1.74 0.00 0.00 68.15 68.70 3a9m h THR 124 CO 0.05 0.18 0.24 0.45 0.37 0.00 0.00 175.52 176.81 3a9m h HIS 125 N -0.46 0.73 -0.64 3.16 3.86 -1.92 -2.94 115.15 116.94 3a9m h HIS 125 Ca -0.01 -0.04 0.06 0.00 -1.16 0.00 0.00 60.37 59.22 3a9m h HIS 125 Cb 0.39 -0.23 -0.06 0.00 1.06 0.00 0.00 27.41 28.58 3a9m h HIS 125 CO 0.04 0.58 0.34 0.78 0.86 0.00 0.00 177.93 180.52 3a9m h GLY 126 N 0.67 0.93 0.80 2.45 0.00 -1.07 0.11 103.07 106.96 3a9m h GLY 126 Ca 0.17 -0.23 0.02 0.00 0.00 0.00 0.00 47.33 47.30 3a9m h GLY 126 CO -0.02 0.13 0.07 0.00 0.00 0.00 0.00 176.54 176.72 3a9m h ALA 127 N 1.35 0.25 -0.42 3.60 0.00 -1.20 0.20 119.26 123.04 3a9m h ALA 127 Ca 0.29 0.03 -0.09 0.00 0.00 0.00 0.00 54.91 55.14 3a9m h ALA 127 Cb 0.21 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 3a9m h ALA 127 CO -0.19 -0.35 -0.07 0.00 0.00 0.00 0.00 179.25 178.64 3a9m h ALA 128 N 1.15 0.57 -0.27 0.00 0.00 -1.30 -1.42 119.26 117.99 3a9m h ALA 128 Ca 0.10 -0.31 0.02 0.00 0.00 0.00 0.00 54.91 54.72 3a9m h ALA 128 Cb 0.07 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.69 3a9m h ALA 128 CO -0.11 0.43 0.12 2.35 0.00 0.00 0.00 179.25 182.04 3a9m h TRP 129 N 0.61 0.22 -0.51 0.00 2.91 -0.55 -1.88 115.95 116.74 3a9m h TRP 129 Ca 0.11 0.01 -0.02 0.00 1.13 0.00 0.00 58.89 60.12 3a9m h TRP 129 Cb 0.59 -0.06 -0.03 0.00 -0.51 0.00 0.00 29.16 29.16 3a9m h TRP 129 CO 0.05 0.11 0.23 -0.91 -1.03 0.00 0.00 178.44 176.88 3a9m h ASN 130 N 0.26 0.65 -0.19 2.65 2.35 -0.44 0.11 115.58 120.97 3a9m h ASN 130 Ca 0.12 -0.07 0.02 0.00 -0.55 0.00 0.00 56.30 55.82 3a9m h ASN 130 Cb 0.06 -0.17 -0.02 0.00 0.05 0.00 0.00 38.32 38.24 3a9m h ASN 130 CO -0.10 0.57 0.07 0.11 -1.65 0.00 0.00 177.43 176.43 3a9m h LYS 131 N 0.72 0.16 -0.31 0.81 1.57 -0.93 0.27 116.57 118.85 3a9m h LYS 131 Ca 0.18 -0.01 -0.00 0.00 -1.87 0.00 0.00 60.65 58.95 3a9m h LYS 131 Cb 0.11 -0.04 -0.02 0.00 0.08 0.00 0.00 32.23 32.37 3a9m h LYS 131 CO -0.02 0.10 0.19 1.98 -0.57 0.00 0.00 179.45 181.14 3a9m h MET 132 N 0.16 0.42 -0.41 3.15 4.05 -0.90 -1.77 114.93 119.63 3a9m h MET 132 Ca 0.08 -0.04 -0.11 0.00 -0.28 0.00 0.00 59.70 59.35 3a9m h MET 132 Cb 0.05 -0.09 -0.01 0.00 -0.80 0.00 0.00 31.60 30.74 3a9m h MET 132 CO -0.08 0.31 -0.20 0.52 0.23 0.00 0.00 176.91 177.69 3a9m h MET 133 N 0.41 0.80 -0.78 0.39 2.86 -0.63 -0.08 114.93 117.90 3a9m h MET 133 Ca 0.11 -0.32 0.07 0.00 -2.06 0.00 0.00 59.70 57.51 3a9m h MET 133 Cb -0.00 -0.04 -0.06 0.00 0.06 0.00 0.00 31.60 31.55 3a9m h MET 133 CO -0.02 0.94 0.46 -0.44 1.06 0.00 0.00 176.91 178.90 3a9m h ASP 134 N 0.70 0.70 -0.11 1.22 3.32 -0.37 0.59 116.42 122.47 3a9m h ASP 134 Ca 0.10 0.03 -0.00 0.00 0.02 0.00 0.00 57.03 57.18 3a9m h ASP 134 Cb 0.72 -0.11 -0.01 0.00 0.22 0.00 0.00 39.33 40.15 3a9m h ASP 134 CO 0.06 0.43 0.07 0.78 -1.72 0.00 0.00 179.24 178.86 3a9m h ASN 135 N 0.83 0.13 -0.21 6.45 2.35 -0.86 0.02 115.58 124.29 3a9m h ASN 135 Ca 0.35 -0.04 0.06 0.00 -0.55 0.00 0.00 56.30 56.12 3a9m h ASN 135 Cb 0.22 -0.03 -0.06 0.00 0.05 0.00 0.00 38.32 38.50 3a9m h ASN 135 CO -0.19 0.13 -0.19 0.15 -1.65 0.00 0.00 177.43 175.67 3a9m h PHE 136 N 0.12 -0.50 -0.02 1.19 3.57 -0.52 -1.64 116.94 119.13 3a9m h PHE 136 Ca 0.04 0.03 -0.11 0.00 3.53 0.00 0.00 57.97 61.46 3a9m h PHE 136 Cb 0.03 0.25 -0.01 0.00 2.79 0.00 0.00 35.95 39.01 3a9m h PHE 136 CO -0.06 -0.27 -0.51 0.74 -2.23 0.00 0.00 178.31 175.98 3a9m h PHE 137 N -0.21 0.08 0.68 0.41 0.04 -0.80 -0.10 116.94 117.04 3a9m h PHE 137 Ca 0.13 -0.02 -0.03 0.00 2.80 0.00 0.00 57.97 60.84 3a9m h PHE 137 Cb 0.40 -0.02 0.01 0.00 2.20 0.00 0.00 35.95 38.54 3a9m h PHE 137 CO -0.34 0.56 -0.33 -0.92 -0.60 0.00 0.00 178.31 176.68 3a9m h TYR 138 N 0.05 -0.85 -0.09 -0.55 3.20 -0.67 -0.89 116.97 117.18 3a9m h TYR 138 Ca -0.00 -0.02 0.04 0.00 3.14 0.00 0.00 58.73 61.88 3a9m h TYR 138 Cb 0.91 0.28 -0.04 0.00 1.54 0.00 0.00 36.73 39.43 3a9m h TYR 138 CO 0.00 -0.52 -0.14 0.28 -1.64 0.00 0.00 178.16 176.14 3a9m h VAL 139 N -0.94 0.63 -0.08 1.81 2.07 -1.18 -2.08 116.25 116.48 3a9m h VAL 139 Ca -0.09 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.46 3a9m h VAL 139 Cb 0.71 0.63 -0.04 0.00 -1.52 0.00 0.00 31.29 31.06 3a9m h VAL 139 CO 0.15 0.00 -0.17 0.15 0.02 0.00 0.00 177.57 177.72 3a9m h PHE 140 N -0.19 -0.44 -0.22 1.57 3.57 -0.99 -0.05 116.94 120.18 3a9m h PHE 140 Ca 0.08 0.02 -0.11 0.00 3.53 0.00 0.00 57.97 61.49 3a9m h PHE 140 Cb 0.30 0.21 -0.01 0.00 2.79 0.00 0.00 35.95 39.24 3a9m h PHE 140 CO -0.24 -0.25 -0.32 1.88 -2.23 0.00 0.00 178.31 177.16 3a9m h TYR 141 N -0.24 0.51 -0.43 0.41 0.05 -1.05 0.05 116.97 116.26 3a9m h TYR 141 Ca 0.08 -0.12 -0.01 0.00 0.05 0.00 0.00 58.73 58.73 3a9m h TYR 141 Cb 0.35 -0.12 -0.02 0.00 1.01 0.00 0.00 36.73 37.95 3a9m h TYR 141 CO -0.26 0.71 0.23 0.93 -1.05 0.00 0.00 178.16 178.73 3a9m h GLU 142 N 0.38 0.61 -0.67 4.88 4.39 -1.11 -2.25 114.58 120.81 3a9m h GLU 142 Ca 0.05 -0.07 -0.08 0.00 0.34 0.00 0.00 59.36 59.60 3a9m h GLU 142 Cb 0.75 -0.12 -0.03 0.00 -0.10 0.00 0.00 28.75 29.25 3a9m h GLU 142 CO 0.06 0.49 0.11 0.00 -1.16 0.00 0.00 179.01 178.51 3a9m h LEU 144 N 1.04 0.00 -3.35 0.00 3.38 -0.72 -2.20 115.31 113.46 3a9m h LEU 144 Ca 0.21 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 58.12 3a9m h LEU 144 Cb 0.44 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.16 3a9m h LEU 144 CO 0.01 0.13 0.07 -0.67 0.09 0.00 0.00 178.44 178.07 3a9m n ASP 145 N -4.27 5.07 -0.83 -0.43 2.03 -0.87 -4.61 116.55 112.64 3a9m n ASP 145 Ca -0.03 -2.90 -0.09 0.00 0.52 0.00 0.00 54.79 52.29 3a9m n ASP 145 Cb 0.21 -0.68 -0.03 0.00 -0.72 0.00 0.00 41.12 39.89 3a9m n ASP 145 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 3a9m n GLY 146 N 0.38 0.78 2.43 0.27 0.00 -0.83 -4.95 105.19 103.27 3a9m n GLY 146 Ca 0.28 -0.57 -0.30 0.00 0.00 0.00 0.00 46.02 45.43 3a9m n GLY 146 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3a9m n ARG 147 N -2.49 3.27 0.01 1.61 1.74 0.30 -4.77 116.66 116.33 3a9m n ARG 147 Ca -0.10 -4.10 -0.15 0.00 -0.77 0.00 0.00 57.85 52.72 3a9m n ARG 147 Cb 0.39 -2.27 -0.14 0.00 -1.02 0.00 0.00 32.46 29.43 3a9m n ARG 147 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3a9m h SER 149 N 0.04 0.00 -0.19 0.00 4.64 -1.95 -1.99 113.55 114.11 3a9m h SER 149 Ca -0.33 0.00 0.05 0.00 -0.47 0.00 0.00 61.79 61.05 3a9m h SER 149 Cb 2.02 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 64.10 3a9m h SER 149 CO 0.10 0.00 0.33 0.06 -0.87 0.00 0.00 176.83 176.45 3a9m h GLN 150 N 0.00 0.00 -0.01 4.77 3.07 -1.97 -2.03 115.11 118.95 3a9m h GLN 150 Ca 0.04 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.78 3a9m h GLN 150 Cb 0.35 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.91 3a9m h GLN 150 CO -0.00 0.00 -0.44 1.19 0.09 0.00 0.00 178.83 179.67 3a9m n PHE 151 N -3.37 0.00 1.05 0.06 3.72 -0.75 -5.22 117.46 112.94 3a9m n PHE 151 Ca 0.02 0.00 0.08 0.00 -0.05 0.00 0.00 57.45 57.50 3a9m n PHE 151 Cb 0.44 -0.09 0.50 0.00 -0.94 0.00 0.00 39.48 39.39 3a9m n PHE 151 CO 0.00 0.00 0.00 0.43 -0.05 0.00 0.00 176.76 177.14